Multilevel ensemble Kalman filtering

KAUST Repository

Hoel, Haakon; Chernov, Alexey; Law, Kody; Nobile, Fabio; Tempone, Raul

2016-01-01

The ensemble Kalman filter (EnKF) is a sequential filtering method that uses an ensemble of particle paths to estimate the means and covariances required by the Kalman filter by the use of sample moments, i.e., the Monte Carlo method. EnKF is often both robust and efficient, but its performance may suffer in settings where the computational cost of accurate simulations of particles is high. The multilevel Monte Carlo method (MLMC) is an extension of classical Monte Carlo methods which by sampling stochastic realizations on a hierarchy of resolutions may reduce the computational cost of moment approximations by orders of magnitude. In this work we have combined the ideas of MLMC and EnKF to construct the multilevel ensemble Kalman filter (MLEnKF) for the setting of finite dimensional state and observation spaces. The main ideas of this method is to compute particle paths on a hierarchy of resolutions and to apply multilevel estimators on the ensemble hierarchy of particles to compute Kalman filter means and covariances. Theoretical results and a numerical study of the performance gains of MLEnKF over EnKF will be presented. Some ideas on the extension of MLEnKF to settings with infinite dimensional state spaces will also be presented.

Density Functional Study of Chemical Reaction Equilibrium for Dimerization Reactions in Slit and Cylindrical Nanopores

Czech Academy of Sciences Publication Activity Database

Malijevský, Alexandr; Lísal, Martin

2009-01-01

Roč. 130, č. 16 (2009), 164713-1-24 ISSN 0021-9606 R&D Projects: GA ČR GA203/05/0725; GA AV ČR 1ET400720507; GA AV ČR KAN400720701 Institutional research plan: CEZ:AV0Z40720504 Keywords : density functional theory * reaction ensemble Monte Carlo * reaction equilibrium Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.093, year: 2009

On Ensemble Nonlinear Kalman Filtering with Symmetric Analysis Ensembles

KAUST Repository

Luo, Xiaodong

2010-09-19

The ensemble square root filter (EnSRF) [1, 2, 3, 4] is a popular method for data assimilation in high dimensional systems (e.g., geophysics models). Essentially the EnSRF is a Monte Carlo implementation of the conventional Kalman filter (KF) [5, 6]. It is mainly different from the KF at the prediction steps, where it is some ensembles, rather then the means and covariance matrices, of the system state that are propagated forward. In doing this, the EnSRF is computationally more efficient than the KF, since propagating a covariance matrix forward in high dimensional systems is prohibitively expensive. In addition, the EnSRF is also very convenient in implementation. By propagating the ensembles of the system state, the EnSRF can be directly applied to nonlinear systems without any change in comparison to the assimilation procedures in linear systems. However, by adopting the Monte Carlo method, the EnSRF also incurs certain sampling errors. One way to alleviate this problem is to introduce certain symmetry to the ensembles, which can reduce the sampling errors and spurious modes in evaluation of the means and covariances of the ensembles [7]. In this contribution, we present two methods to produce symmetric ensembles. One is based on the unscented transform [8, 9], which leads to the unscented Kalman filter (UKF) [8, 9] and its variant, the ensemble unscented Kalman filter (EnUKF) [7]. The other is based on Stirling’s interpolation formula (SIF), which results in the divided difference filter (DDF) [10]. Here we propose a simplified divided difference filter (sDDF) in the context of ensemble filtering. The similarity and difference between the sDDF and the EnUKF will be discussed. Numerical experiments will also be conducted to investigate the performance of the sDDF and the EnUKF, and compare them to a well‐established EnSRF, the ensemble transform Kalman filter (ETKF) [2].

Simulation of Chemical Reaction Equilibria by the Reaction Ensemble Monte Carlo Method:

Czech Academy of Sciences Publication Activity Database

Turner, C.H.; Brennan, J.K.; Lísal, Martin; Smith, W.R.; Johnson, J. K.; Gubbins, K.E.

2008-01-01

Roč. 34, č. 2 (2008), s. 119-146 ISSN 0892-7022 R&D Projects: GA AV ČR KAN400720701; GA ČR GA203/05/0725; GA AV ČR IAA400720710; GA AV ČR 1ET400720507 Grant - others:NRCC(CA) OGP1041 Institutional research plan: CEZ:AV0Z40720504 Keywords : simulation * review * reaction equilibria Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.325, year: 2008

On Ensemble Nonlinear Kalman Filtering with Symmetric Analysis Ensembles

KAUST Repository

Luo, Xiaodong; Hoteit, Ibrahim; Moroz, Irene M.

2010-01-01

However, by adopting the Monte Carlo method, the EnSRF also incurs certain sampling errors. One way to alleviate this problem is to introduce certain symmetry to the ensembles, which can reduce the sampling errors and spurious modes in evaluation of the means and covariances of the ensembles [7]. In this contribution, we present two methods to produce symmetric ensembles. One is based on the unscented transform [8, 9], which leads to the unscented Kalman filter (UKF) [8, 9] and its variant, the ensemble unscented Kalman filter (EnUKF) [7]. The other is based on Stirling’s interpolation formula (SIF), which results in the divided difference filter (DDF) [10]. Here we propose a simplified divided difference filter (sDDF) in the context of ensemble filtering. The similarity and difference between the sDDF and the EnUKF will be discussed. Numerical experiments will also be conducted to investigate the performance of the sDDF and the EnUKF, and compare them to a well‐established EnSRF, the ensemble transform Kalman filter (ETKF) [2].

Multi-Model Ensemble Wake Vortex Prediction

Science.gov (United States)

Koerner, Stephan; Holzaepfel, Frank; Ahmad, Nash'at N.

2015-01-01

Several multi-model ensemble methods are investigated for predicting wake vortex transport and decay. This study is a joint effort between National Aeronautics and Space Administration and Deutsches Zentrum fuer Luft- und Raumfahrt to develop a multi-model ensemble capability using their wake models. An overview of different multi-model ensemble methods and their feasibility for wake applications is presented. The methods include Reliability Ensemble Averaging, Bayesian Model Averaging, and Monte Carlo Simulations. The methodologies are evaluated using data from wake vortex field experiments.

Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions

Czech Academy of Sciences Publication Activity Database

Lísal, Martin; Předota, Milan; Brennan, J.K.

2013-01-01

Roč. 39, č. 13 (2013), s. 1103-1120 ISSN 0892-7022 R&D Projects: GA ČR GA13-09914S Grant - others:GA ČR(CZ) GA13-08651S Institutional support: RVO:67985858 Keywords : molecular dynamics * reaction ensemble Monte Carlo * slit and cylindrical nanopores Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.119, year: 2013

Particle-gamma and particle-particle correlations in nuclear reactions using Monte Carlo Hauser-Feshback model

Energy Technology Data Exchange (ETDEWEB)

Kawano, Toshihiko [Los Alamos National Laboratory; Talou, Patrick [Los Alamos National Laboratory; Watanabe, Takehito [Los Alamos National Laboratory; Chadwick, Mark [Los Alamos National Laboratory

2010-01-01

Monte Carlo simulations for particle and {gamma}-ray emissions from an excited nucleus based on the Hauser-Feshbach statistical theory are performed to obtain correlated information between emitted particles and {gamma}-rays. We calculate neutron induced reactions on {sup 51}V to demonstrate unique advantages of the Monte Carlo method. which are the correlated {gamma}-rays in the neutron radiative capture reaction, the neutron and {gamma}-ray correlation, and the particle-particle correlations at higher energies. It is shown that properties in nuclear reactions that are difficult to study with a deterministic method can be obtained with the Monte Carlo simulations.

Charged-particle thermonuclear reaction rates: I. Monte Carlo method and statistical distributions

International Nuclear Information System (INIS)

Longland, R.; Iliadis, C.; Champagne, A.E.; Newton, J.R.; Ugalde, C.; Coc, A.; Fitzgerald, R.

2010-01-01

A method based on Monte Carlo techniques is presented for evaluating thermonuclear reaction rates. We begin by reviewing commonly applied procedures and point out that reaction rates that have been reported up to now in the literature have no rigorous statistical meaning. Subsequently, we associate each nuclear physics quantity entering in the calculation of reaction rates with a specific probability density function, including Gaussian, lognormal and chi-squared distributions. Based on these probability density functions the total reaction rate is randomly sampled many times until the required statistical precision is achieved. This procedure results in a median (Monte Carlo) rate which agrees under certain conditions with the commonly reported recommended 'classical' rate. In addition, we present at each temperature a low rate and a high rate, corresponding to the 0.16 and 0.84 quantiles of the cumulative reaction rate distribution. These quantities are in general different from the statistically meaningless 'minimum' (or 'lower limit') and 'maximum' (or 'upper limit') reaction rates which are commonly reported. Furthermore, we approximate the output reaction rate probability density function by a lognormal distribution and present, at each temperature, the lognormal parameters μ and σ. The values of these quantities will be crucial for future Monte Carlo nucleosynthesis studies. Our new reaction rates, appropriate for bare nuclei in the laboratory, are tabulated in the second paper of this issue (Paper II). The nuclear physics input used to derive our reaction rates is presented in the third paper of this issue (Paper III). In the fourth paper of this issue (Paper IV) we compare our new reaction rates to previous results.

Generalized-ensemble molecular dynamics and Monte Carlo algorithms beyond the limit of the multicanonical algorithm

International Nuclear Information System (INIS)

Okumura, Hisashi

2010-01-01

I review two new generalized-ensemble algorithms for molecular dynamics and Monte Carlo simulations of biomolecules, that is, the multibaric–multithermal algorithm and the partial multicanonical algorithm. In the multibaric–multithermal algorithm, two-dimensional random walks not only in the potential-energy space but also in the volume space are realized. One can discuss the temperature dependence and pressure dependence of biomolecules with this algorithm. The partial multicanonical simulation samples a wide range of only an important part of potential energy, so that one can concentrate the effort to determine a multicanonical weight factor only on the important energy terms. This algorithm has higher sampling efficiency than the multicanonical and canonical algorithms. (review)

Application of Monte Carlo Methods to Perform Uncertainty and Sensitivity Analysis on Inverse Water-Rock Reactions with NETPATH

Energy Technology Data Exchange (ETDEWEB)

McGraw, David [Desert Research Inst. (DRI), Reno, NV (United States); Hershey, Ronald L. [Desert Research Inst. (DRI), Reno, NV (United States)

2016-06-01

Methods were developed to quantify uncertainty and sensitivity for NETPATH inverse water-rock reaction models and to calculate dissolved inorganic carbon, carbon-14 groundwater travel times. The NETPATH models calculate upgradient groundwater mixing fractions that produce the downgradient target water chemistry along with amounts of mineral phases that are either precipitated or dissolved. Carbon-14 groundwater travel times are calculated based on the upgradient source-water fractions, carbonate mineral phase changes, and isotopic fractionation. Custom scripts and statistical code were developed for this study to facilitate modifying input parameters, running the NETPATH simulations, extracting relevant output, postprocessing the results, and producing graphs and summaries. The scripts read userspecified values for each constituent’s coefficient of variation, distribution, sensitivity parameter, maximum dissolution or precipitation amounts, and number of Monte Carlo simulations. Monte Carlo methods for analysis of parametric uncertainty assign a distribution to each uncertain variable, sample from those distributions, and evaluate the ensemble output. The uncertainty in input affected the variability of outputs, namely source-water mixing, phase dissolution and precipitation amounts, and carbon-14 travel time. Although NETPATH may provide models that satisfy the constraints, it is up to the geochemist to determine whether the results are geochemically reasonable. Two example water-rock reaction models from previous geochemical reports were considered in this study. Sensitivity analysis was also conducted to evaluate the change in output caused by a small change in input, one constituent at a time. Results were standardized to allow for sensitivity comparisons across all inputs, which results in a representative value for each scenario. The approach yielded insight into the uncertainty in water-rock reactions and travel times. For example, there was little

Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

International Nuclear Information System (INIS)

Dinpajooh, Mohammadhasan; Bai, Peng; Allan, Douglas A.; Siepmann, J. Ilja

2015-01-01

Since the seminal paper by Panagiotopoulos [Mol. Phys. 61, 813 (1997)], the Gibbs ensemble Monte Carlo (GEMC) method has been the most popular particle-based simulation approach for the computation of vapor–liquid phase equilibria. However, the validity of GEMC simulations in the near-critical region has been questioned because rigorous finite-size scaling approaches cannot be applied to simulations with fluctuating volume. Valleau [Mol. Simul. 29, 627 (2003)] has argued that GEMC simulations would lead to a spurious overestimation of the critical temperature. More recently, Patel et al. [J. Chem. Phys. 134, 024101 (2011)] opined that the use of analytical tail corrections would be problematic in the near-critical region. To address these issues, we perform extensive GEMC simulations for Lennard-Jones particles in the near-critical region varying the system size, the overall system density, and the cutoff distance. For a system with N = 5500 particles, potential truncation at 8σ and analytical tail corrections, an extrapolation of GEMC simulation data at temperatures in the range from 1.27 to 1.305 yields T c = 1.3128 ± 0.0016, ρ c = 0.316 ± 0.004, and p c = 0.1274 ± 0.0013 in excellent agreement with the thermodynamic limit determined by Potoff and Panagiotopoulos [J. Chem. Phys. 109, 10914 (1998)] using grand canonical Monte Carlo simulations and finite-size scaling. Critical properties estimated using GEMC simulations with different overall system densities (0.296 ≤ ρ t ≤ 0.336) agree to within the statistical uncertainties. For simulations with tail corrections, data obtained using r cut = 3.5σ yield T c and p c that are higher by 0.2% and 1.4% than simulations with r cut = 5 and 8σ but still with overlapping 95% confidence intervals. In contrast, GEMC simulations with a truncated and shifted potential show that r cut = 8σ is insufficient to obtain accurate results. Additional GEMC simulations for hard-core square-well particles with various

Multilevel ensemble Kalman filtering

KAUST Repository

Hoel, Hakon

2016-06-14

This work embeds a multilevel Monte Carlo sampling strategy into the Monte Carlo step of the ensemble Kalman filter (EnKF) in the setting of finite dimensional signal evolution and noisy discrete-time observations. The signal dynamics is assumed to be governed by a stochastic differential equation (SDE), and a hierarchy of time grids is introduced for multilevel numerical integration of that SDE. The resulting multilevel EnKF is proved to asymptotically outperform EnKF in terms of computational cost versus approximation accuracy. The theoretical results are illustrated numerically.

Multilevel ensemble Kalman filtering

KAUST Repository

Hoel, Hakon; Law, Kody J. H.; Tempone, Raul

2016-01-01

This work embeds a multilevel Monte Carlo sampling strategy into the Monte Carlo step of the ensemble Kalman filter (EnKF) in the setting of finite dimensional signal evolution and noisy discrete-time observations. The signal dynamics is assumed to be governed by a stochastic differential equation (SDE), and a hierarchy of time grids is introduced for multilevel numerical integration of that SDE. The resulting multilevel EnKF is proved to asymptotically outperform EnKF in terms of computational cost versus approximation accuracy. The theoretical results are illustrated numerically.

Hybrid Multilevel Monte Carlo Simulation of Stochastic Reaction Networks

KAUST Repository

Moraes, Alvaro

2015-01-07

Stochastic reaction networks (SRNs) is a class of continuous-time Markov chains intended to describe, from the kinetic point of view, the time-evolution of chemical systems in which molecules of different chemical species undergo a finite set of reaction channels. This talk is based on articles [4, 5, 6], where we are interested in the following problem: given a SRN, X, defined though its set of reaction channels, and its initial state, x0, estimate E (g(X(T))); that is, the expected value of a scalar observable, g, of the process, X, at a fixed time, T. This problem lead us to define a series of Monte Carlo estimators, M, such that, with high probability can produce values close to the quantity of interest, E (g(X(T))). More specifically, given a user-selected tolerance, TOL, and a small confidence level, η, find an estimator, M, based on approximate sampled paths of X, such that, P (|E (g(X(T))) − M| ≤ TOL) ≥ 1 − η; even more, we want to achieve this objective with near optimal computational work. We first introduce a hybrid path-simulation scheme based on the well-known stochastic simulation algorithm (SSA)[3] and the tau-leap method [2]. Then, we introduce a Multilevel Monte Carlo strategy that allows us to achieve a computational complexity of order O(T OL−2), this is the same computational complexity as in an exact method but with a smaller constant. We provide numerical examples to show our results.

Verification of three dimensional triangular prismatic discrete ordinates transport code ENSEMBLE-TRIZ by comparison with Monte Carlo code GMVP

International Nuclear Information System (INIS)

Homma, Y.; Moriwaki, H.; Ikeda, K.; Ohdi, S.

2013-01-01

This paper deals with the verification of the 3 dimensional triangular prismatic discrete ordinates transport calculation code ENSEMBLE-TRIZ by comparison with the multi-group Monte Carlo calculation code GMVP in a large fast breeder reactor. The reactor is a 750 MWe electric power sodium cooled reactor. Nuclear characteristics are calculated at the beginning of cycle of an initial core and at the beginning and the end of cycle of an equilibrium core. According to the calculations, the differences between the two methodologies are smaller than 0.0002 Δk in the multiplication factor, relatively about 1% in the control rod reactivity, and 1% in the sodium void reactivity. (authors)

Nuclear reactions in Monte Carlo codes

CERN Document Server

Ferrari, Alfredo

2002-01-01

The physics foundations of hadronic interactions as implemented in most Monte Carlo codes are presented together with a few practical examples. The description of the relevant physics is presented schematically split into the major steps in order to stress the different approaches required for the full understanding of nuclear reactions at intermediate and high energies. Due to the complexity of the problem, only a few semi-qualitative arguments are developed in this paper. The description will be necessarily schematic and somewhat incomplete, but hopefully it will be useful for a first introduction into this topic. Examples are shown mostly for the high energy regime, where all mechanisms mentioned in the paper are at work and to which perhaps most of the readers are less accustomed. Examples for lower energies can be found in the references. (43 refs) .

Molecular physics and chemistry applications of quantum Monte Carlo

International Nuclear Information System (INIS)

Reynolds, P.J.; Barnett, R.N.; Hammond, B.L.; Lester, W.A. Jr.

1985-09-01

We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of the imaginary time Schroedinger equation to a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We report work on atomic and molecular total energies, as well as properties including electron affinities, binding energies, reaction barriers, and moments of the electronic charge distribution. A brief discussion is given on how standard QMC must be modified for calculating properties. Calculated energies and properties are presented for a number of molecular systems, including He, F, F - , H 2 , N, and N 2 . Recent progress in extending the basic QMC approach to the calculation of ''analytic'' (as opposed to finite-difference) derivatives of the energy is presented, together with an H 2 potential-energy curve obtained using analytic derivatives. 39 refs., 1 fig., 2 tabs

Ensemble Monte Carlo particle investigation of hot electron induced source-drain burnout characteristics of GaAs field-effect transistors

Science.gov (United States)

Moglestue, C.; Buot, F. A.; Anderson, W. T.

1995-08-01

The lattice heating rate has been calculated for GaAs field-effect transistors of different source-drain channel design by means of the ensemble Monte Carlo particle model. Transport of carriers in the substrate and the presence of free surface charges are also included in our simulation. The actual heat generation was obtained by accounting for the energy exchanged with the lattice of the semiconductor during phonon scattering. It was found that the maximum heating rate takes place below the surface near the drain end of the gate. The results correlate well with a previous hydrodynamic energy transport estimate of the electronic energy density, but shifted slightly more towards the drain. These results further emphasize the adverse effects of hot electrons on the Ohmic contacts.

Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity.

Science.gov (United States)

Sun, Geng; Sautet, Philippe

2018-02-28

Reactivity studies on catalytic transition metal clusters are usually performed on a single global minimum structure. With the example of a Pt 13 cluster under a pressure of hydrogen, we show from first-principle calculations that low energy metastable structures of the cluster can play a major role for catalytic reactivity and that hence consideration of the global minimum structure alone can severely underestimate the activity. The catalyst is fluxional with an ensemble of metastable structures energetically accessible at reaction conditions. A modified genetic algorithm is proposed to comprehensively search for the low energy metastable ensemble (LEME) structures instead of merely the global minimum structure. In order to reduce the computational cost of density functional calculations, a high dimensional neural network potential is employed to accelerate the exploration. The presence and influence of LEME structures during catalysis is discussed by the example of H covered Pt 13 clusters for two reactions of major importance: hydrogen evolution reaction and methane activation. The results demonstrate that although the number of accessible metastable structures is reduced under reaction condition for Pt 13 clusters, these metastable structures can exhibit high activity and dominate the observed activity due to their unique electronic or structural properties. This underlines the necessity of thoroughly exploring the LEME structures in catalysis simulations. The approach enables one to systematically address the impact of isomers in catalysis studies, taking into account the high adsorbate coverage induced by reaction conditions.

Monte Carlo Adiabatic Simulation of Equilibrium Reacting Systems: The Ammonia Synthesis Reaction

Czech Academy of Sciences Publication Activity Database

Lísal, Martin; Bendová, Magdalena; Smith, W.R.

2005-01-01

Roč. 235, č. 1 (2005), s. 50-57 ISSN 0378-3812 R&D Projects: GA ČR(CZ) GA203/03/1588 Grant - others:NRCC(CA) OGP1041 Institutional research plan: CEZ:AV0Z40720504 Keywords : Monte Carlo * reaction * ammonia Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.478, year: 2005

Monte Carlo simulation of the microcanonical ensemble

International Nuclear Information System (INIS)

Creutz, M.

1984-01-01

We consider simulating statistical systems with a random walk on a constant energy surface. This combines features of deterministic molecular dynamics techniques and conventional Monte Carlo simulations. For discrete systems the method can be programmed to run an order of magnitude faster than other approaches. It does not require high quality random numbers and may also be useful for nonequilibrium studies. 10 references

SAChES: Scalable Adaptive Chain-Ensemble Sampling.

Energy Technology Data Exchange (ETDEWEB)

Swiler, Laura Painton [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Ray, Jaideep [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Ebeida, Mohamed Salah [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Huang, Maoyi [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Hou, Zhangshuan [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Bao, Jie [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Ren, Huiying [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2017-08-01

We present the development of a parallel Markov Chain Monte Carlo (MCMC) method called SAChES, Scalable Adaptive Chain-Ensemble Sampling. This capability is targed to Bayesian calibration of com- putationally expensive simulation models. SAChES involves a hybrid of two methods: Differential Evo- lution Monte Carlo followed by Adaptive Metropolis. Both methods involve parallel chains. Differential evolution allows one to explore high-dimensional parameter spaces using loosely coupled (i.e., largely asynchronous) chains. Loose coupling allows the use of large chain ensembles, with far more chains than the number of parameters to explore. This reduces per-chain sampling burden, enables high-dimensional inversions and the use of computationally expensive forward models. The large number of chains can also ameliorate the impact of silent-errors, which may affect only a few chains. The chain ensemble can also be sampled to provide an initial condition when an aberrant chain is re-spawned. Adaptive Metropolis takes the best points from the differential evolution and efficiently hones in on the poste- rior density. The multitude of chains in SAChES is leveraged to (1) enable efficient exploration of the parameter space; and (2) ensure robustness to silent errors which may be unavoidable in extreme-scale computational platforms of the future. This report outlines SAChES, describes four papers that are the result of the project, and discusses some additional results.

Monte Carlo molecular simulation of phase-coexistence for oil production and processing

KAUST Repository

Li, Jun

2011-01-01

The Gibbs-NVT ensemble Monte Carlo method is used to simulate the liquid-vapor coexistence diagram and the simulation results of methane agree well with the experimental data in a wide range of temperatures. For systems with two components, the Gibbs-NPT ensemble Monte Carlo method is employed in the simulation while the mole fraction of each component in each phase is modeled as a Leonard-Jones fluid. As the results of Monte Carlo simulations usually contain huge statistical error, the blocking method is used to estimate the variance of the simulation results. Additionally, in order to improve the simulation efficiency, the step sizes of different trial moves is adjusted automatically so that their acceptance probabilities can approach to the preset values.

Statistical hadronization and hadronic micro-canonical ensemble II

International Nuclear Information System (INIS)

Becattini, F.; Ferroni, L.

2004-01-01

We present a Monte Carlo calculation of the micro-canonical ensemble of the ideal hadron-resonance gas including all known states up to a mass of about 1.8 GeV and full quantum statistics. The micro-canonical average multiplicities of the various hadron species are found to converge to the canonical ones for moderately low values of the total energy, around 8 GeV, thus bearing out previous analyses of hadronic multiplicities in the canonical ensemble. The main numerical computing method is an importance sampling Monte Carlo algorithm using the product of Poisson distributions to generate multi-hadronic channels. It is shown that the use of this multi-Poisson distribution allows for an efficient and fast computation of averages, which can be further improved in the limit of very large clusters. We have also studied the fitness of a previously proposed computing method, based on the Metropolis Monte Carlo algorithm, for event generation in the statistical hadronization model. We find that the use of the multi-Poisson distribution as proposal matrix dramatically improves the computation performance. However, due to the correlation of subsequent samples, this method proves to be generally less robust and effective than the importance sampling method. (orig.)

Monte Carlo method for random surfaces

International Nuclear Information System (INIS)

Berg, B.

1985-01-01

Previously two of the authors proposed a Monte Carlo method for sampling statistical ensembles of random walks and surfaces with a Boltzmann probabilistic weight. In the present paper we work out the details for several models of random surfaces, defined on d-dimensional hypercubic lattices. (orig.)

Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling

International Nuclear Information System (INIS)

Schaefer, C.; Jansen, A. P. J.

2013-01-01

We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo results do not obey mass conservation so that unphysical accumulation of mass could occur in the reactor. We have developed a method to perform mass balance corrections that is based on a stoichiometry matrix and a least-squares problem that is reduced to a non-singular set of linear equations that is applicable to any surface catalyzed reaction. The implementation of these methods is validated by comparing numerical results of a reactor simulation with a unimolecular reaction to an analytical solution. Furthermore, the method is applied to two reaction mechanisms. The first is the ZGB model for CO oxidation in which inevitable poisoning of the catalyst limits the performance of the reactor. The second is a model for the oxidation of NO on a Pt(111) surface, which becomes active due to lateral interaction at high coverages of oxygen. This reaction model is based on ab initio density functional theory calculations from literature.

Grain-boundary melting: A Monte Carlo study

DEFF Research Database (Denmark)

Besold, Gerhard; Mouritsen, Ole G.

1994-01-01

Grain-boundary melting in a lattice-gas model of a bicrystal is studied by Monte Carlo simulation using the grand canonical ensemble. Well below the bulk melting temperature T(m), a disordered liquidlike layer gradually emerges at the grain boundary. Complete interfacial wetting can be observed...... when the temperature approaches T(m) from below. Monte Carlo data over an extended temperature range indicate a logarithmic divergence w(T) approximately - ln(T(m)-T) of the width of the disordered layer w, in agreement with mean-field theory....

Investigation of a Monte Carlo model for chemical reactions

International Nuclear Information System (INIS)

Hamm, R.N.; Turner, J.E.; Stabin, M.G.

1998-01-01

Monte Carlo computer simulations are in use at a number of laboratories for calculating time-dependent yields, which can be compared with experiments in the radiolysis of water. We report here on calculations to investigate the validity and consistency of the procedures used for simulating chemical reactions in our code, RADLYS. Model calculations were performed of the rate constants themselves. The rates thus determined showed an expected rapid decline over the first few hundred ps and a very gradual decline thereafter out to the termination of the calculations at 4.5 ns. Results are reported for different initial concentrations and numbers of reactive species. Generally, the calculated rate constants are smallest when the initial concentrations of the reactants are largest. It is found that inhomogeneities that quickly develop in the initial random spatial distribution of reactants persist in time as a result of subsequent chemical reactions, and thus conditions may poorly approximate those assumed from diffusion theory. We also investigated the reaction of a single species of one type placed among a large number of randomly distributed species of another type with which it could react. The distribution of survival times of the single species was calculated by using three different combinations of the diffusion constants for the two species, as is sometimes discussed in diffusion theory. The three methods gave virtually identical results. (orig.)

Microcanonical ensemble formulation of lattice gauge theory

International Nuclear Information System (INIS)

Callaway, D.J.E.; Rahman, A.

1982-01-01

A new formulation of lattice gauge theory without explicit path integrals or sums is obtained by using the microcanonical ensemble of statistical mechanics. Expectation values in the new formalism are calculated by solving a large set of coupled, nonlinear, ordinary differential equations. The average plaquette for compact electrodynamics calculated in this fashion agrees with standard Monte Carlo results. Possible advantages of the microcanonical method in applications to fermionic systems are discussed

Uranium Enrichment Determination of the InSTEC Sub Critical Ensemble Fuel by Gamma Spectrometry

International Nuclear Information System (INIS)

Borrell Munnoz, Jose L.; LopezPino, Neivy; Diaz Rizo, Oscar; D'Alessandro Rodriguez, Katia; Padilla Cabal, Fatima; Arbelo Penna, Yunieski; Garcia Rios, Aczel R.; Quintas Munn, Ernesto L.; Casanova Diaz, Amaya O.

2009-01-01

Low background gamma spectrometry was applied to analyze the uranium enrichment of the nuclear fuel used in the InSTEC Sub Critical ensemble. The enrichment was calculated by two variants: an absolute method using the Monte Carlo method to simulated detector volumetric efficiency, and an iterative procedure without using standard sources. The results confirm that the nuclear fuel of the ensemble is natural uranium without any additional degree of enrichment. (author)

Extending canonical Monte Carlo methods

International Nuclear Information System (INIS)

Velazquez, L; Curilef, S

2010-01-01

In this paper, we discuss the implications of a recently obtained equilibrium fluctuation-dissipation relation for the extension of the available Monte Carlo methods on the basis of the consideration of the Gibbs canonical ensemble to account for the existence of an anomalous regime with negative heat capacities C α with α≈0.2 for the particular case of the 2D ten-state Potts model

Efficient Kernel-Based Ensemble Gaussian Mixture Filtering

KAUST Repository

Liu, Bo

2015-11-11

We consider the Bayesian filtering problem for data assimilation following the kernel-based ensemble Gaussian-mixture filtering (EnGMF) approach introduced by Anderson and Anderson (1999). In this approach, the posterior distribution of the system state is propagated with the model using the ensemble Monte Carlo method, providing a forecast ensemble that is then used to construct a prior Gaussian-mixture (GM) based on the kernel density estimator. This results in two update steps: a Kalman filter (KF)-like update of the ensemble members and a particle filter (PF)-like update of the weights, followed by a resampling step to start a new forecast cycle. After formulating EnGMF for any observational operator, we analyze the influence of the bandwidth parameter of the kernel function on the covariance of the posterior distribution. We then focus on two aspects: i) the efficient implementation of EnGMF with (relatively) small ensembles, where we propose a new deterministic resampling strategy preserving the first two moments of the posterior GM to limit the sampling error; and ii) the analysis of the effect of the bandwidth parameter on contributions of KF and PF updates and on the weights variance. Numerical results using the Lorenz-96 model are presented to assess the behavior of EnGMF with deterministic resampling, study its sensitivity to different parameters and settings, and evaluate its performance against ensemble KFs. The proposed EnGMF approach with deterministic resampling suggests improved estimates in all tested scenarios, and is shown to require less localization and to be less sensitive to the choice of filtering parameters.

A conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulation

KAUST Repository

Kadoura, Ahmad Salim

2014-03-17

Molecular simulation could provide detailed description of fluid systems when compared to experimental techniques. They can also replace equations of state; however, molecular simulation usually costs considerable computational efforts. Several techniques have been developed to overcome such high computational costs. In this paper, two early rejection schemes, a conservative and a hybrid one, are introduced. In these two methods, undesired configurations generated by the Monte Carlo trials are rejected earlier than it would when using conventional algorithms. The methods are tested for structureless single-component Lennard-Jones particles in both canonical and NVT-Gibbs ensembles. The computational time reduction for both ensembles is observed at a wide range of thermodynamic conditions. Results show that computational time savings are directly proportional to the rejection rate of Monte Carlo trials. The proposed conservative scheme has shown to be successful in saving up to 40% of the computational time in the canonical ensemble and up to 30% in the NVT-Gibbs ensemble when compared to standard algorithms. In addition, it preserves the exact Markov chains produced by the Metropolis scheme. Further enhancement for NVT-Gibbs ensemble is achieved by combining this technique with the bond formation early rejection one. The hybrid method achieves more than 50% saving of the central processing unit (CPU) time.

Study on the dominant reaction path in nucleosynthesis during stellar evolution by means of the Monte Carlo method

International Nuclear Information System (INIS)

Yamamoto, K.; Hashizume, K.; Wada, T.; Ohta, M.; Suda, T.; Nishimura, T.; Fujimoto, M. Y.; Kato, K.; Aikawa, M.

2006-01-01

We propose a Monte Carlo method to study the reaction paths in nucleosynthesis during stellar evolution. Determination of reaction paths is important to obtain the physical picture of stellar evolution. The combination of network calculation and our method gives us a better understanding of physical picture. We apply our method to the case of the helium shell flash model in the extremely metal poor star

Reconstruction of Monte Carlo replicas from Hessian parton distributions

Energy Technology Data Exchange (ETDEWEB)

Hou, Tie-Jiun [Department of Physics, Southern Methodist University,Dallas, TX 75275-0181 (United States); Gao, Jun [INPAC, Shanghai Key Laboratory for Particle Physics and Cosmology,Department of Physics and Astronomy, Shanghai Jiao-Tong University, Shanghai 200240 (China); High Energy Physics Division, Argonne National Laboratory,Argonne, Illinois, 60439 (United States); Huston, Joey [Department of Physics and Astronomy, Michigan State University,East Lansing, MI 48824 (United States); Nadolsky, Pavel [Department of Physics, Southern Methodist University,Dallas, TX 75275-0181 (United States); Schmidt, Carl; Stump, Daniel [Department of Physics and Astronomy, Michigan State University,East Lansing, MI 48824 (United States); Wang, Bo-Ting; Xie, Ke Ping [Department of Physics, Southern Methodist University,Dallas, TX 75275-0181 (United States); Dulat, Sayipjamal [Department of Physics and Astronomy, Michigan State University,East Lansing, MI 48824 (United States); School of Physics Science and Technology, Xinjiang University,Urumqi, Xinjiang 830046 (China); Center for Theoretical Physics, Xinjiang University,Urumqi, Xinjiang 830046 (China); Pumplin, Jon; Yuan, C.P. [Department of Physics and Astronomy, Michigan State University,East Lansing, MI 48824 (United States)

2017-03-20

We explore connections between two common methods for quantifying the uncertainty in parton distribution functions (PDFs), based on the Hessian error matrix and Monte-Carlo sampling. CT14 parton distributions in the Hessian representation are converted into Monte-Carlo replicas by a numerical method that reproduces important properties of CT14 Hessian PDFs: the asymmetry of CT14 uncertainties and positivity of individual parton distributions. The ensembles of CT14 Monte-Carlo replicas constructed this way at NNLO and NLO are suitable for various collider applications, such as cross section reweighting. Master formulas for computation of asymmetric standard deviations in the Monte-Carlo representation are derived. A correction is proposed to address a bias in asymmetric uncertainties introduced by the Taylor series approximation. A numerical program is made available for conversion of Hessian PDFs into Monte-Carlo replicas according to normal, log-normal, and Watt-Thorne sampling procedures.

Efficient kinetic Monte Carlo method for reaction-diffusion problems with spatially varying annihilation rates

Science.gov (United States)

Schwarz, Karsten; Rieger, Heiko

2013-03-01

We present an efficient Monte Carlo method to simulate reaction-diffusion processes with spatially varying particle annihilation or transformation rates as it occurs for instance in the context of motor-driven intracellular transport. Like Green's function reaction dynamics and first-passage time methods, our algorithm avoids small diffusive hops by propagating sufficiently distant particles in large hops to the boundaries of protective domains. Since for spatially varying annihilation or transformation rates the single particle diffusion propagator is not known analytically, we present an algorithm that generates efficiently either particle displacements or annihilations with the correct statistics, as we prove rigorously. The numerical efficiency of the algorithm is demonstrated with an illustrative example.

Detailed balance method for chemical potential determination in Monte Carlo and molecular dynamics simulations

International Nuclear Information System (INIS)

Fay, P.J.; Ray, J.R.; Wolf, R.J.

1994-01-01

We present a new, nondestructive, method for determining chemical potentials in Monte Carlo and molecular dynamics simulations. The method estimates a value for the chemical potential such that one has a balance between fictitious successful creation and destruction trials in which the Monte Carlo method is used to determine success or failure of the creation/destruction attempts; we thus call the method a detailed balance method. The method allows one to obtain estimates of the chemical potential for a given species in any closed ensemble simulation; the closed ensemble is paired with a ''natural'' open ensemble for the purpose of obtaining creation and destruction probabilities. We present results for the Lennard-Jones system and also for an embedded atom model of liquid palladium, and compare to previous results in the literature for these two systems. We are able to obtain an accurate estimate of the chemical potential for the Lennard-Jones system at higher densities than reported in the literature

A Monte Carlo simulation of the exchange reaction between gaseous molecules and the atoms on a heterogeneous solid surface

International Nuclear Information System (INIS)

Imai, Hisao

1980-01-01

A method of the Monte Carlo simulation of the isotopic exchange reaction between gaseous molecules and the atoms on an arbitrarily heterogeneous solid surface is described by employing hydrogen as an example. (author)

Ensemble Bayesian forecasting system Part I: Theory and algorithms

Science.gov (United States)

Herr, Henry D.; Krzysztofowicz, Roman

2015-05-01

The ensemble Bayesian forecasting system (EBFS), whose theory was published in 2001, is developed for the purpose of quantifying the total uncertainty about a discrete-time, continuous-state, non-stationary stochastic process such as a time series of stages, discharges, or volumes at a river gauge. The EBFS is built of three components: an input ensemble forecaster (IEF), which simulates the uncertainty associated with random inputs; a deterministic hydrologic model (of any complexity), which simulates physical processes within a river basin; and a hydrologic uncertainty processor (HUP), which simulates the hydrologic uncertainty (an aggregate of all uncertainties except input). It works as a Monte Carlo simulator: an ensemble of time series of inputs (e.g., precipitation amounts) generated by the IEF is transformed deterministically through a hydrologic model into an ensemble of time series of outputs, which is next transformed stochastically by the HUP into an ensemble of time series of predictands (e.g., river stages). Previous research indicated that in order to attain an acceptable sampling error, the ensemble size must be on the order of hundreds (for probabilistic river stage forecasts and probabilistic flood forecasts) or even thousands (for probabilistic stage transition forecasts). The computing time needed to run the hydrologic model this many times renders the straightforward simulations operationally infeasible. This motivates the development of the ensemble Bayesian forecasting system with randomization (EBFSR), which takes full advantage of the analytic meta-Gaussian HUP and generates multiple ensemble members after each run of the hydrologic model; this auxiliary randomization reduces the required size of the meteorological input ensemble and makes it operationally feasible to generate a Bayesian ensemble forecast of large size. Such a forecast quantifies the total uncertainty, is well calibrated against the prior (climatic) distribution of

Monte Carlo molecular simulation of phase-coexistence for oil production and processing

KAUST Repository

Li, Jun; Sun, Shuyu; Calo, Victor M.

2011-01-01

The Gibbs-NVT ensemble Monte Carlo method is used to simulate the liquid-vapor coexistence diagram and the simulation results of methane agree well with the experimental data in a wide range of temperatures. For systems with two components

Demonstrating the value of larger ensembles in forecasting physical systems

Directory of Open Access Journals (Sweden)

Reason L. Machete

2016-12-01

Full Text Available Ensemble simulation propagates a collection of initial states forward in time in a Monte Carlo fashion. Depending on the fidelity of the model and the properties of the initial ensemble, the goal of ensemble simulation can range from merely quantifying variations in the sensitivity of the model all the way to providing actionable probability forecasts of the future. Whatever the goal is, success depends on the properties of the ensemble, and there is a longstanding discussion in meteorology as to the size of initial condition ensemble most appropriate for Numerical Weather Prediction. In terms of resource allocation: how is one to divide finite computing resources between model complexity, ensemble size, data assimilation and other components of the forecast system. One wishes to avoid undersampling information available from the model's dynamics, yet one also wishes to use the highest fidelity model available. Arguably, a higher fidelity model can better exploit a larger ensemble; nevertheless it is often suggested that a relatively small ensemble, say ~16 members, is sufficient and that larger ensembles are not an effective investment of resources. This claim is shown to be dubious when the goal is probabilistic forecasting, even in settings where the forecast model is informative but imperfect. Probability forecasts for a ‘simple’ physical system are evaluated at different lead times; ensembles of up to 256 members are considered. The pure density estimation context (where ensemble members are drawn from the same underlying distribution as the target differs from the forecasting context, where one is given a high fidelity (but imperfect model. In the forecasting context, the information provided by additional members depends also on the fidelity of the model, the ensemble formation scheme (data assimilation, the ensemble interpretation and the nature of the observational noise. The effect of increasing the ensemble size is quantified by

H + H2 reaction barrier: A fixed-node quantum Monte Carlo study

International Nuclear Information System (INIS)

Barnett, R.N.; Reynolds, P.J.; Lester, W.A. Jr.

1985-01-01

The classical barrier height for the H+H 2 exchange reaction, as well as the energies at two other points along the reaction path, are calculated using fixed-node quantum Monte Carlo (FNQMC). Several single-determinant importance functions are used at the saddle point in order to relate the quality of the importance function to the accuracy and precision of the final result. The computed barrier is an upper bound since the energy of H and of H 2 is obtained exactly by FNQMC. Our best upper bound (9.70 +- 0.13 kcal/mol) has a mean within 0.1 kcal/mol of the presumed exact value. This best bound is obtained with a single determinant, double-zeta basis importance function. Contrary to experience with expansion methods, it is found that an importance function with a basis set of near Hartree--Fock quality, as well as one derived from a spin-unrestricted SCF calculation, are among the least efficient and least accurate of the importance functions used. Specifically, a nodal surface appearing in the lowest energy molecular orbital in these functions apparently increases the FNQMC energy. The FNQMC energy at the two other points along the reaction path is found to agree with the most accurate CI results of Liu to within statistical error

Thermodynamics and kinetics of a molecular motor ensemble.

Science.gov (United States)

Baker, J E; Thomas, D D

2000-10-01

If, contrary to conventional models of muscle, it is assumed that molecular forces equilibrate among rather than within molecular motors, an equation of state and an expression for energy output can be obtained for a near-equilibrium, coworking ensemble of molecular motors. These equations predict clear, testable relationships between motor structure, motor biochemistry, and ensemble motor function, and we discuss these relationships in the context of various experimental studies. In this model, net work by molecular motors is performed with the relaxation of a near-equilibrium intermediate step in a motor-catalyzed reaction. The free energy available for work is localized to this step, and the rate at which this free energy is transferred to work is accelerated by the free energy of a motor-catalyzed reaction. This thermodynamic model implicitly deals with a motile cell system as a dynamic network (not a rigid lattice) of molecular motors within which the mechanochemistry of one motor influences and is influenced by the mechanochemistry of other motors in the ensemble.

An adaptive Gaussian process-based iterative ensemble smoother for data assimilation

Science.gov (United States)

Ju, Lei; Zhang, Jiangjiang; Meng, Long; Wu, Laosheng; Zeng, Lingzao

2018-05-01

Accurate characterization of subsurface hydraulic conductivity is vital for modeling of subsurface flow and transport. The iterative ensemble smoother (IES) has been proposed to estimate the heterogeneous parameter field. As a Monte Carlo-based method, IES requires a relatively large ensemble size to guarantee its performance. To improve the computational efficiency, we propose an adaptive Gaussian process (GP)-based iterative ensemble smoother (GPIES) in this study. At each iteration, the GP surrogate is adaptively refined by adding a few new base points chosen from the updated parameter realizations. Then the sensitivity information between model parameters and measurements is calculated from a large number of realizations generated by the GP surrogate with virtually no computational cost. Since the original model evaluations are only required for base points, whose number is much smaller than the ensemble size, the computational cost is significantly reduced. The applicability of GPIES in estimating heterogeneous conductivity is evaluated by the saturated and unsaturated flow problems, respectively. Without sacrificing estimation accuracy, GPIES achieves about an order of magnitude of speed-up compared with the standard IES. Although subsurface flow problems are considered in this study, the proposed method can be equally applied to other hydrological models.

Gibbs Ensemble Simulation on Polarizable Models: Vapor-liquid Equilibrium in Baranyai-Kiss Models of Water

Czech Academy of Sciences Publication Activity Database

Moučka, F.; Nezbeda, Ivo

2013-01-01

Roč. 360, DEC 25 (2013), s. 472-476 ISSN 0378-3812 Grant - others:GA MŠMT(CZ) LH12019 Institutional support: RVO:67985858 Keywords : multi-particle move monte carlo * Gibbs ensemble * vapor-liquid-equilibria Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.241, year: 2013

An algorithm for three-dimensional Monte-Carlo simulation of charge distribution at biofunctionalized surfaces

KAUST Repository

Bulyha, Alena; Heitzinger, Clemens

2011-01-01

In this work, a Monte-Carlo algorithm in the constant-voltage ensemble for the calculation of 3d charge concentrations at charged surfaces functionalized with biomolecules is presented. The motivation for this work is the theoretical understanding

Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation

KAUST Repository

Kadoura, Ahmad Salim; Siripatana, Adil; Sun, Shuyu; Knio, Omar; Hoteit, Ibrahim

2016-01-01

In this work, two Polynomial Chaos (PC) surrogates were generated to reproduce Monte Carlo (MC) molecular simulation results of the canonical (single-phase) and the NVT-Gibbs (two-phase) ensembles for a system of normalized structureless Lennard

The Ensembl REST API: Ensembl Data for Any Language.

Science.gov (United States)

Yates, Andrew; Beal, Kathryn; Keenan, Stephen; McLaren, William; Pignatelli, Miguel; Ritchie, Graham R S; Ruffier, Magali; Taylor, Kieron; Vullo, Alessandro; Flicek, Paul

2015-01-01

We present a Web service to access Ensembl data using Representational State Transfer (REST). The Ensembl REST server enables the easy retrieval of a wide range of Ensembl data by most programming languages, using standard formats such as JSON and FASTA while minimizing client work. We also introduce bindings to the popular Ensembl Variant Effect Predictor tool permitting large-scale programmatic variant analysis independent of any specific programming language. The Ensembl REST API can be accessed at http://rest.ensembl.org and source code is freely available under an Apache 2.0 license from http://github.com/Ensembl/ensembl-rest. © The Author 2014. Published by Oxford University Press.

Monte carlo simulations of Yttrium reaction rates in Quinta uranium target

Science.gov (United States)

Suchopár, M.; Wagner, V.; Svoboda, O.; Vrzalová, J.; Chudoba, P.; Tichý, P.; Kugler, A.; Adam, J.; Závorka, L.; Baldin, A.; Furman, W.; Kadykov, M.; Khushvaktov, J.; Solnyshkin, A.; Tsoupko-Sitnikov, V.; Tyutyunnikov, S.; Bielewicz, M.; Kilim, S.; Strugalska-Gola, E.; Szuta, M.

2017-03-01

The international collaboration Energy and Transmutation of Radioactive Waste (E&T RAW) performed intensive studies of several simple accelerator-driven system (ADS) setups consisting of lead, uranium and graphite which were irradiated by relativistic proton and deuteron beams in the past years at the Joint Institute for Nuclear Research (JINR) in Dubna, Russia. The most recent setup called Quinta, consisting of natural uranium target-blanket and lead shielding, was irradiated by deuteron beams in the energy range between 1 and 8 GeV in three accelerator runs at JINR Nuclotron in 2011 and 2012 with yttrium samples among others inserted inside the setup to measure the neutron flux in various places. Suitable activation detectors serve as one of possible tools for monitoring of proton and deuteron beams and for measurements of neutron field distribution in ADS studies. Yttrium is one of such suitable materials for monitoring of high energy neutrons. Various threshold reactions can be observed in yttrium samples. The yields of isotopes produced in the samples were determined using the activation method. Monte Carlo simulations of the reaction rates leading to production of different isotopes were performed in the MCNPX transport code and compared with the experimental results obtained from the yttrium samples.

Monte carlo simulations of Yttrium reaction rates in Quinta uranium target

Directory of Open Access Journals (Sweden)

Suchopár M.

2017-01-01

Full Text Available The international collaboration Energy and Transmutation of Radioactive Waste (E&T RAW performed intensive studies of several simple accelerator-driven system (ADS setups consisting of lead, uranium and graphite which were irradiated by relativistic proton and deuteron beams in the past years at the Joint Institute for Nuclear Research (JINR in Dubna, Russia. The most recent setup called Quinta, consisting of natural uranium target-blanket and lead shielding, was irradiated by deuteron beams in the energy range between 1 and 8 GeV in three accelerator runs at JINR Nuclotron in 2011 and 2012 with yttrium samples among others inserted inside the setup to measure the neutron flux in various places. Suitable activation detectors serve as one of possible tools for monitoring of proton and deuteron beams and for measurements of neutron field distribution in ADS studies. Yttrium is one of such suitable materials for monitoring of high energy neutrons. Various threshold reactions can be observed in yttrium samples. The yields of isotopes produced in the samples were determined using the activation method. Monte Carlo simulations of the reaction rates leading to production of different isotopes were performed in the MCNPX transport code and compared with the experimental results obtained from the yttrium samples.

Deep learning ensemble with asymptotic techniques for oscillometric blood pressure estimation.

Science.gov (United States)

Lee, Soojeong; Chang, Joon-Hyuk

2017-11-01

This paper proposes a deep learning based ensemble regression estimator with asymptotic techniques, and offers a method that can decrease uncertainty for oscillometric blood pressure (BP) measurements using the bootstrap and Monte-Carlo approach. While the former is used to estimate SBP and DBP, the latter attempts to determine confidence intervals (CIs) for SBP and DBP based on oscillometric BP measurements. This work originally employs deep belief networks (DBN)-deep neural networks (DNN) to effectively estimate BPs based on oscillometric measurements. However, there are some inherent problems with these methods. First, it is not easy to determine the best DBN-DNN estimator, and worthy information might be omitted when selecting one DBN-DNN estimator and discarding the others. Additionally, our input feature vectors, obtained from only five measurements per subject, represent a very small sample size; this is a critical weakness when using the DBN-DNN technique and can cause overfitting or underfitting, depending on the structure of the algorithm. To address these problems, an ensemble with an asymptotic approach (based on combining the bootstrap with the DBN-DNN technique) is utilized to generate the pseudo features needed to estimate the SBP and DBP. In the first stage, the bootstrap-aggregation technique is used to create ensemble parameters. Afterward, the AdaBoost approach is employed for the second-stage SBP and DBP estimation. We then use the bootstrap and Monte-Carlo techniques in order to determine the CIs based on the target BP estimated using the DBN-DNN ensemble regression estimator with the asymptotic technique in the third stage. The proposed method can mitigate the estimation uncertainty such as large the standard deviation of error (SDE) on comparing the proposed DBN-DNN ensemble regression estimator with the DBN-DNN single regression estimator, we identify that the SDEs of the SBP and DBP are reduced by 0.58 and 0.57  mmHg, respectively. These

Monte Carlo simulation of fission yields, kinetic energy, fission neutron spectrum and decay γ-ray spectrum for 232Th(n,f) reaction induced by 3H(d,n) 4He neutron source

International Nuclear Information System (INIS)

Zheng Wei; Zeen Yao; Changlin Lan; Yan Yan; Yunjian Shi; Siqi Yan; Jie Wang; Junrun Wang; Jingen Chen; Chinese Academy of Sciences, Shanghai

2015-01-01

Monte Carlo transport code Geant4 has been successfully utilised to study of neutron-induced fission reaction for 232 Th in the transport neutrons generated from 3 H(d,n) 4 He neutron source. The purpose of this work is to examine the applicability of Monte Carlo simulations for the computation of fission reaction process. For this, Monte Carlo simulates and calculates the characteristics of fission reaction process of 232 Th(n,f), such as the fission yields distribution, kinetic energy distribution, fission neutron spectrum and decay γ-ray spectrum. This is the first time to simulate the process of neutron-induced fission reaction using Geant4 code. Typical computational results of neutron-induced fission reaction of 232 Th(n,f) reaction are presented. The computational results are compared with the previous experimental data and evaluated nuclear data to confirm the certain physical process model in Geant4 of scientific rationality. (author)

Abstract ID: 240 A probabilistic-based nuclear reaction model for Monte Carlo ion transport in particle therapy.

Science.gov (United States)

Maria Jose, Gonzalez Torres; Jürgen, Henniger

2018-01-01

In order to expand the Monte Carlo transport program AMOS to particle therapy applications, the ion module is being developed in the radiation physics group (ASP) at the TU Dresden. This module simulates the three main interactions of ions in matter for the therapy energy range: elastic scattering, inelastic collisions and nuclear reactions. The simulation of the elastic scattering is based on the Binary Collision Approximation and the inelastic collisions on the Bethe-Bloch theory. The nuclear reactions, which are the focus of the module, are implemented according to a probabilistic-based model developed in the group. The developed model uses probability density functions to sample the occurrence of a nuclear reaction given the initial energy of the projectile particle as well as the energy at which this reaction will take place. The particle is transported until the reaction energy is reached and then the nuclear reaction is simulated. This approach allows a fast evaluation of the nuclear reactions. The theory and application of the proposed model will be addressed in this presentation. The results of the simulation of a proton beam colliding with tissue will also be presented. Copyright © 2017.

Accelerating Monte Carlo molecular simulations by reweighting and reconstructing Markov chains: Extrapolation of canonical ensemble averages and second derivatives to different temperature and density conditions

Energy Technology Data Exchange (ETDEWEB)

Kadoura, Ahmad; Sun, Shuyu, E-mail: shuyu.sun@kaust.edu.sa; Salama, Amgad

2014-08-01

Accurate determination of thermodynamic properties of petroleum reservoir fluids is of great interest to many applications, especially in petroleum engineering and chemical engineering. Molecular simulation has many appealing features, especially its requirement of fewer tuned parameters but yet better predicting capability; however it is well known that molecular simulation is very CPU expensive, as compared to equation of state approaches. We have recently introduced an efficient thermodynamically consistent technique to regenerate rapidly Monte Carlo Markov Chains (MCMCs) at different thermodynamic conditions from the existing data points that have been pre-computed with expensive classical simulation. This technique can speed up the simulation more than a million times, making the regenerated molecular simulation almost as fast as equation of state approaches. In this paper, this technique is first briefly reviewed and then numerically investigated in its capability of predicting ensemble averages of primary quantities at different neighboring thermodynamic conditions to the original simulated MCMCs. Moreover, this extrapolation technique is extended to predict second derivative properties (e.g. heat capacity and fluid compressibility). The method works by reweighting and reconstructing generated MCMCs in canonical ensemble for Lennard-Jones particles. In this paper, system's potential energy, pressure, isochoric heat capacity and isothermal compressibility along isochors, isotherms and paths of changing temperature and density from the original simulated points were extrapolated. Finally, an optimized set of Lennard-Jones parameters (ε, σ) for single site models were proposed for methane, nitrogen and carbon monoxide.

Accelerating Monte Carlo molecular simulations by reweighting and reconstructing Markov chains: Extrapolation of canonical ensemble averages and second derivatives to different temperature and density conditions

KAUST Repository

Kadoura, Ahmad Salim

2014-08-01

Accurate determination of thermodynamic properties of petroleum reservoir fluids is of great interest to many applications, especially in petroleum engineering and chemical engineering. Molecular simulation has many appealing features, especially its requirement of fewer tuned parameters but yet better predicting capability; however it is well known that molecular simulation is very CPU expensive, as compared to equation of state approaches. We have recently introduced an efficient thermodynamically consistent technique to regenerate rapidly Monte Carlo Markov Chains (MCMCs) at different thermodynamic conditions from the existing data points that have been pre-computed with expensive classical simulation. This technique can speed up the simulation more than a million times, making the regenerated molecular simulation almost as fast as equation of state approaches. In this paper, this technique is first briefly reviewed and then numerically investigated in its capability of predicting ensemble averages of primary quantities at different neighboring thermodynamic conditions to the original simulated MCMCs. Moreover, this extrapolation technique is extended to predict second derivative properties (e.g. heat capacity and fluid compressibility). The method works by reweighting and reconstructing generated MCMCs in canonical ensemble for Lennard-Jones particles. In this paper, system\\'s potential energy, pressure, isochoric heat capacity and isothermal compressibility along isochors, isotherms and paths of changing temperature and density from the original simulated points were extrapolated. Finally, an optimized set of Lennard-Jones parameters (ε, σ) for single site models were proposed for methane, nitrogen and carbon monoxide. © 2014 Elsevier Inc.

Ensemble models of neutrophil trafficking in severe sepsis.

Directory of Open Access Journals (Sweden)

Sang Ok Song

Full Text Available A hallmark of severe sepsis is systemic inflammation which activates leukocytes and can result in their misdirection. This leads to both impaired migration to the locus of infection and increased infiltration into healthy tissues. In order to better understand the pathophysiologic mechanisms involved, we developed a coarse-grained phenomenological model of the acute inflammatory response in CLP (cecal ligation and puncture-induced sepsis in rats. This model incorporates distinct neutrophil kinetic responses to the inflammatory stimulus and the dynamic interactions between components of a compartmentalized inflammatory response. Ensembles of model parameter sets consistent with experimental observations were statistically generated using a Markov-Chain Monte Carlo sampling. Prediction uncertainty in the model states was quantified over the resulting ensemble parameter sets. Forward simulation of the parameter ensembles successfully captured experimental features and predicted that systemically activated circulating neutrophils display impaired migration to the tissue and neutrophil sequestration in the lung, consequently contributing to tissue damage and mortality. Principal component and multiple regression analyses of the parameter ensembles estimated from survivor and non-survivor cohorts provide insight into pathologic mechanisms dictating outcome in sepsis. Furthermore, the model was extended to incorporate hypothetical mechanisms by which immune modulation using extracorporeal blood purification results in improved outcome in septic rats. Simulations identified a sub-population (about 18% of the treated population that benefited from blood purification. Survivors displayed enhanced neutrophil migration to tissue and reduced sequestration of lung neutrophils, contributing to improved outcome. The model ensemble presented herein provides a platform for generating and testing hypotheses in silico, as well as motivating further experimental

Kinetic Monte Carlo modeling of chemical reactions coupled with heat transfer.

Science.gov (United States)

Castonguay, Thomas C; Wang, Feng

2008-03-28

In this paper, we describe two types of effective events for describing heat transfer in a kinetic Monte Carlo (KMC) simulation that may involve stochastic chemical reactions. Simulations employing these events are referred to as KMC-TBT and KMC-PHE. In KMC-TBT, heat transfer is modeled as the stochastic transfer of "thermal bits" between adjacent grid points. In KMC-PHE, heat transfer is modeled by integrating the Poisson heat equation for a short time. Either approach is capable of capturing the time dependent system behavior exactly. Both KMC-PHE and KMC-TBT are validated by simulating pure heat transfer in a rod and a square and modeling a heated desorption problem where exact numerical results are available. KMC-PHE is much faster than KMC-TBT and is used to study the endothermic desorption of a lattice gas. Interesting findings from this study are reported.

Switching Between the NVT and NpT Ensembles Using the Reweighting and Reconstruction Scheme

KAUST Repository

Kadoura, Ahmad Salim

2015-06-01

Recently, we have developed several techniques in order to accelerate Monte Carlo (MC) molecular simulations. For that purpose, two strategies were followed. In the first, new algorithms were proposed as a set of early rejection schemes performing faster than the conventional algorithm while preserving the accuracy of the method. On the other hand, a reweighting and reconstruction scheme was introduced that is capable of retrieving primary quantities and second derivative properties at several thermodynamic conditions from a single MC Markov chain. The latter scheme, was first developed to extrapolate quantities in NV T ensemble for struc- tureless Lennard-Jones particles. However, it is evident that for most real life applications the NpT ensemble is more convenient, as pressure and temperature are usually known. Therefore, in this paper we present an extension to the reweighting and reconstruction method to solve NpT problems utilizing the same Markov chains generated by the NV T ensemble simulations. Eventually, the new approach allows elegant switching between the two ensembles for several quantities at a wide range of neighboring thermodynamic conditions.

Monte Carlo climate change forecasts with a global coupled ocean-atmosphere model

International Nuclear Information System (INIS)

Cubasch, U.; Santer, B.D.; Hegerl, G.; Hoeck, H.; Maier-Reimer, E.; Mikolajwicz, U.; Stoessel, A.; Voss, R.

1992-01-01

The Monte Carlo approach, which has increasingly been used during the last decade in the field of extended range weather forecasting, has been applied for climate change experiments. Four integrations with a global coupled ocean-atmosphere model have been started from different initial conditions, but with the same greenhouse gas forcing according to the IPCC scenario A. All experiments have been run for a period of 50 years. The results indicate that the time evolution of the global mean warming depends strongly on the initial state of the climate system. It can vary between 6 and 31 years. The Monte Carlo approach delivers information about both the mean response and the statistical significance of the response. While the individual members of the ensemble show a considerable variation in the climate change pattern of temperature after 50 years, the ensemble mean climate change pattern closely resembles the pattern obtained in a 100 year integration and is, at least over most of the land areas, statistically significant. The ensemble averaged sea-level change due to thermal expansion is significant in the global mean and locally over wide regions of the Pacific. The hydrological cycle is also significantly enhanced in the global mean, but locally the changes in precipitation and soil moisture are masked by the variability of the experiments. (orig.)

Ensemble Methods

Science.gov (United States)

Re, Matteo; Valentini, Giorgio

2012-03-01

Ensemble methods are statistical and computational learning procedures reminiscent of the human social learning behavior of seeking several opinions before making any crucial decision. The idea of combining the opinions of different "experts" to obtain an overall “ensemble” decision is rooted in our culture at least from the classical age of ancient Greece, and it has been formalized during the Enlightenment with the Condorcet Jury Theorem[45]), which proved that the judgment of a committee is superior to those of individuals, provided the individuals have reasonable competence. Ensembles are sets of learning machines that combine in some way their decisions, or their learning algorithms, or different views of data, or other specific characteristics to obtain more reliable and more accurate predictions in supervised and unsupervised learning problems [48,116]. A simple example is represented by the majority vote ensemble, by which the decisions of different learning machines are combined, and the class that receives the majority of “votes” (i.e., the class predicted by the majority of the learning machines) is the class predicted by the overall ensemble [158]. In the literature, a plethora of terms other than ensembles has been used, such as fusion, combination, aggregation, and committee, to indicate sets of learning machines that work together to solve a machine learning problem [19,40,56,66,99,108,123], but in this chapter we maintain the term ensemble in its widest meaning, in order to include the whole range of combination methods. Nowadays, ensemble methods represent one of the main current research lines in machine learning [48,116], and the interest of the research community on ensemble methods is witnessed by conferences and workshops specifically devoted to ensembles, first of all the multiple classifier systems (MCS) conference organized by Roli, Kittler, Windeatt, and other researchers of this area [14,62,85,149,173]. Several theories have been

Inhomogeneous ensembles of radical pairs in chemical compasses

Science.gov (United States)

Procopio, Maria; Ritz, Thorsten

2016-11-01

The biophysical basis for the ability of animals to detect the geomagnetic field and to use it for finding directions remains a mystery of sensory biology. One much debated hypothesis suggests that an ensemble of specialized light-induced radical pair reactions can provide the primary signal for a magnetic compass sensor. The question arises what features of such a radical pair ensemble could be optimized by evolution so as to improve the detection of the direction of weak magnetic fields. Here, we focus on the overlooked aspect of the noise arising from inhomogeneity of copies of biomolecules in a realistic biological environment. Such inhomogeneity leads to variations of the radical pair parameters, thereby deteriorating the signal arising from an ensemble and providing a source of noise. We investigate the effect of variations in hyperfine interactions between different copies of simple radical pairs on the directional response of a compass system. We find that the choice of radical pair parameters greatly influences how strongly the directional response of an ensemble is affected by inhomogeneity.

Free energy and phase equilibria for the restricted primitive model of ionic fluids from Monte Carlo simulations

International Nuclear Information System (INIS)

Orkoulas, G.; Panagiotopoulos, A.Z.

1994-01-01

In this work, we investigate the liquid--vapor phase transition of the restricted primitive model of ionic fluids. We show that at the low temperatures where the phase transition occurs, the system cannot be studied by conventional molecular simulation methods because convergence to equilibrium is slow. To accelerate convergence, we propose cluster Monte Carlo moves capable of moving more than one particle at a time. We then address the issue of charged particle transfers in grand canonical and Gibbs ensemble Monte Carlo simulations, for which we propose a biased particle insertion/destruction scheme capable of sampling short interparticle distances. We compute the chemical potential for the restricted primitive model as a function of temperature and density from grand canonical Monte Carlo simulations and the phase envelope from Gibbs Monte Carlo simulations. Our calculated phase coexistence curve is in agreement with recent results of Caillol obtained on the four-dimensional hypersphere and our own earlier Gibbs ensemble simulations with single-ion transfers, with the exception of the critical temperature, which is lower in the current calculations. Our best estimates for the critical parameters are T * c =0.053, ρ * c =0.025. We conclude with possible future applications of the biased techniques developed here for phase equilibrium calculations for ionic fluids

Engineering local optimality in quantum Monte Carlo algorithms

Science.gov (United States)

Pollet, Lode; Van Houcke, Kris; Rombouts, Stefan M. A.

2007-08-01

Quantum Monte Carlo algorithms based on a world-line representation such as the worm algorithm and the directed loop algorithm are among the most powerful numerical techniques for the simulation of non-frustrated spin models and of bosonic models. Both algorithms work in the grand-canonical ensemble and can have a winding number larger than zero. However, they retain a lot of intrinsic degrees of freedom which can be used to optimize the algorithm. We let us guide by the rigorous statements on the globally optimal form of Markov chain Monte Carlo simulations in order to devise a locally optimal formulation of the worm algorithm while incorporating ideas from the directed loop algorithm. We provide numerical examples for the soft-core Bose-Hubbard model and various spin- S models.

Generalized ensemble method applied to study systems with strong first order transitions

Science.gov (United States)

Małolepsza, E.; Kim, J.; Keyes, T.

2015-09-01

At strong first-order phase transitions, the entropy versus energy or, at constant pressure, enthalpy, exhibits convex behavior, and the statistical temperature curve correspondingly exhibits an S-loop or back-bending. In the canonical and isothermal-isobaric ensembles, with temperature as the control variable, the probability density functions become bimodal with peaks localized outside of the S-loop region. Inside, states are unstable, and as a result simulation of equilibrium phase coexistence becomes impossible. To overcome this problem, a method was proposed by Kim, Keyes and Straub [1], where optimally designed generalized ensemble sampling was combined with replica exchange, and denoted generalized replica exchange method (gREM). This new technique uses parametrized effective sampling weights that lead to a unimodal energy distribution, transforming unstable states into stable ones. In the present study, the gREM, originally developed as a Monte Carlo algorithm, was implemented to work with molecular dynamics in an isobaric ensemble and coded into LAMMPS, a highly optimized open source molecular simulation package. The method is illustrated in a study of the very strong solid/liquid transition in water.

Representation of photon limited data in emission tomography using origin ensembles

Energy Technology Data Exchange (ETDEWEB)

Sitek, A [Radiology Department, Brigham and Women' s Hospital and Harvard Medical School, 75 Francis Street, Boston, MA 02115 (United States)], E-mail: asitek@bwh.harvard.edu

2008-06-21

Representation and reconstruction of data obtained by emission tomography scanners are challenging due to high noise levels in the data. Typically, images obtained using tomographic measurements are represented using grids. In this work, we define images as sets of origins of events detected during tomographic measurements; we call these origin ensembles (OEs). A state in the ensemble is characterized by a vector of 3N parameters Y, where the parameters are the coordinates of origins of detected events in a three-dimensional space and N is the number of detected events. The 3N-dimensional probability density function (PDF) for that ensemble is derived, and we present an algorithm for OE image estimation from tomographic measurements. A displayable image (e.g. grid based image) is derived from the OE formulation by calculating ensemble expectations based on the PDF using the Markov chain Monte Carlo method. The approach was applied to computer-simulated 3D list-mode positron emission tomography data. The reconstruction errors for a 10 000 000 event acquisition for simulated ranged from 0.1 to 34.8%, depending on object size and sampling density. The method was also applied to experimental data and the results of the OE method were consistent with those obtained by a standard maximum-likelihood approach. The method is a new approach to representation and reconstruction of data obtained by photon-limited emission tomography measurements.

Representation of photon limited data in emission tomography using origin ensembles

Science.gov (United States)

Sitek, A.

2008-06-01

Representation and reconstruction of data obtained by emission tomography scanners are challenging due to high noise levels in the data. Typically, images obtained using tomographic measurements are represented using grids. In this work, we define images as sets of origins of events detected during tomographic measurements; we call these origin ensembles (OEs). A state in the ensemble is characterized by a vector of 3N parameters Y, where the parameters are the coordinates of origins of detected events in a three-dimensional space and N is the number of detected events. The 3N-dimensional probability density function (PDF) for that ensemble is derived, and we present an algorithm for OE image estimation from tomographic measurements. A displayable image (e.g. grid based image) is derived from the OE formulation by calculating ensemble expectations based on the PDF using the Markov chain Monte Carlo method. The approach was applied to computer-simulated 3D list-mode positron emission tomography data. The reconstruction errors for a 10 000 000 event acquisition for simulated ranged from 0.1 to 34.8%, depending on object size and sampling density. The method was also applied to experimental data and the results of the OE method were consistent with those obtained by a standard maximum-likelihood approach. The method is a new approach to representation and reconstruction of data obtained by photon-limited emission tomography measurements.

Representation of photon limited data in emission tomography using origin ensembles

International Nuclear Information System (INIS)

Sitek, A

2008-01-01

Representation and reconstruction of data obtained by emission tomography scanners are challenging due to high noise levels in the data. Typically, images obtained using tomographic measurements are represented using grids. In this work, we define images as sets of origins of events detected during tomographic measurements; we call these origin ensembles (OEs). A state in the ensemble is characterized by a vector of 3N parameters Y, where the parameters are the coordinates of origins of detected events in a three-dimensional space and N is the number of detected events. The 3N-dimensional probability density function (PDF) for that ensemble is derived, and we present an algorithm for OE image estimation from tomographic measurements. A displayable image (e.g. grid based image) is derived from the OE formulation by calculating ensemble expectations based on the PDF using the Markov chain Monte Carlo method. The approach was applied to computer-simulated 3D list-mode positron emission tomography data. The reconstruction errors for a 10 000 000 event acquisition for simulated ranged from 0.1 to 34.8%, depending on object size and sampling density. The method was also applied to experimental data and the results of the OE method were consistent with those obtained by a standard maximum-likelihood approach. The method is a new approach to representation and reconstruction of data obtained by photon-limited emission tomography measurements

Ensemble seasonal forecast of extreme water inflow into a large reservoir

Directory of Open Access Journals (Sweden)

A. N. Gelfan

2015-06-01

Full Text Available An approach to seasonal ensemble forecast of unregulated water inflow into a large reservoir was developed. The approach is founded on a physically-based semi-distributed hydrological model ECOMAG driven by Monte-Carlo generated ensembles of weather scenarios for a specified lead-time of the forecast (3 months ahead in this study. Case study was carried out for the Cheboksary reservoir (catchment area is 374 000 km2 located on the middle Volga River. Initial watershed conditions on the forecast date (1 March for spring freshet and 1 June for summer low-water period were simulated by the hydrological model forced by daily meteorological observations several months prior to the forecast date. A spatially distributed stochastic weather generator was used to produce time-series of daily weather scenarios for the forecast lead-time. Ensemble of daily water inflow into the reservoir was obtained by driving the ECOMAG model with the generated weather time-series. The proposed ensemble forecast technique was verified on the basis of the hindcast simulations for 29 spring and summer seasons beginning from 1982 (the year of the reservoir filling to capacity to 2010. The verification criteria were used in order to evaluate an ability of the proposed technique to forecast freshet/low-water events of the pre-assigned severity categories.

Synchronous parallel kinetic Monte Carlo for continuum diffusion-reaction systems

International Nuclear Information System (INIS)

Martinez, E.; Marian, J.; Kalos, M.H.; Perlado, J.M.

2008-01-01

A novel parallel kinetic Monte Carlo (kMC) algorithm formulated on the basis of perfect time synchronicity is presented. The algorithm is intended as a generalization of the standard n-fold kMC method, and is trivially implemented in parallel architectures. In its present form, the algorithm is not rigorous in the sense that boundary conflicts are ignored. We demonstrate, however, that, in their absence, or if they were correctly accounted for, our algorithm solves the same master equation as the serial method. We test the validity and parallel performance of the method by solving several pure diffusion problems (i.e. with no particle interactions) with known analytical solution. We also study diffusion-reaction systems with known asymptotic behavior and find that, for large systems with interaction radii smaller than the typical diffusion length, boundary conflicts are negligible and do not affect the global kinetic evolution, which is seen to agree with the expected analytical behavior. Our method is a controlled approximation in the sense that the error incurred by ignoring boundary conflicts can be quantified intrinsically, during the course of a simulation, and decreased arbitrarily (controlled) by modifying a few problem-dependent simulation parameters

Optical ensemble analysis of intraocular lens performance through a simulated clinical trial with ZEMAX.

Science.gov (United States)

Zhao, Huawei

2009-01-01

A ZEMAX model was constructed to simulate a clinical trial of intraocular lenses (IOLs) based on a clinically oriented Monte Carlo ensemble analysis using postoperative ocular parameters. The purpose of this model is to test the feasibility of streamlining and optimizing both the design process and the clinical testing of IOLs. This optical ensemble analysis (OEA) is also validated. Simulated pseudophakic eyes were generated by using the tolerancing and programming features of ZEMAX optical design software. OEA methodology was verified by demonstrating that the results of clinical performance simulations were consistent with previously published clinical performance data using the same types of IOLs. From these results we conclude that the OEA method can objectively simulate the potential clinical trial performance of IOLs.

A Simple Model to Access Equilibrium Constants of Reactions Type A ⇋ B Using Monte Carlo Simulation.

Directory of Open Access Journals (Sweden)

R. R. Farias, L. A. M. Cardoso, N. M. Oliveira Neto

2011-01-01

Full Text Available A simple theoretical model to describe equilibrium properties of homogeneous re-versible chemical reactions is proposed and applied to an A ⇋ B type reaction. Forthis purpose the equilibrium properties are analyzed by usual Monte Carlo simula-tion. It is shown that the equilibrium constant (Ke for this kind of reaction exhibitsdistinct characteristics for Eba 1, where Eba is the ratio be-tween the reverse and forward activation energies. For Eba 1 and increase(decrease the temperature our results recover the principle of Le Chˆtelier applied ato temperature effects. The special and interesting case is obtained for Eba = 1 sinceKe = 1 for all range of temperature. Another important parameter in our analysisis θA , defined as temperature measured with relation the activation energy of theforward reaction. For fixed values of Eba and for θA ≫ 1 the equilibrium constantapproaches 1, showing that all transitions are equally likely, no matter the differencein the energy barriers. The data obtained in our simulations show the well knownrelationship between Ke , Eb , Ea and kB T . Finally we argue that this theoreticalmodel can be applied to a family of homogeneous chemical reactions characterizedby the same Eba and θA showing the broad application of this stochastic model tostudy chemical reactions. Some of these results will be discussed in terms of collisiontheory.

Geometric allocation approaches in Markov chain Monte Carlo

International Nuclear Information System (INIS)

Todo, S; Suwa, H

2013-01-01

The Markov chain Monte Carlo method is a versatile tool in statistical physics to evaluate multi-dimensional integrals numerically. For the method to work effectively, we must consider the following key issues: the choice of ensemble, the selection of candidate states, the optimization of transition kernel, algorithm for choosing a configuration according to the transition probabilities. We show that the unconventional approaches based on the geometric allocation of probabilities or weights can improve the dynamics and scaling of the Monte Carlo simulation in several aspects. Particularly, the approach using the irreversible kernel can reduce or sometimes completely eliminate the rejection of trial move in the Markov chain. We also discuss how the space-time interchange technique together with Walker's method of aliases can reduce the computational time especially for the case where the number of candidates is large, such as models with long-range interactions

Kinetic Monte Carlo simulation of surface segregation in Pd–Cu alloys

International Nuclear Information System (INIS)

Cheng, Feng; He, Xiang; Chen, Zhao-Xu; Huang, Yu-Gai

2015-01-01

The knowledge of surface composition and atomic arrangement is prerequisite for understanding of catalytic properties of an alloy catalyst. Gaining such knowledge is rather difficult, especially for those possessing surface segregation. Pd–Cu alloy is used in many fields and possesses surface segregation. In this paper kinetic Monte Carlo method is used to explore the surface composition and structure and to examine the effects of bulk composition and temperature on the surface segregation of Pd–Cu alloys. It is shown that the segregation basically completes within 900 s at 500 K. Below 900 K and within 20 min the enriched surface Cu atoms mainly come from the top five layers. For the first time we demonstrate that there exists a “bulk-inside flocking” or clustering phenomenon (the same component element congregates in bulk) in Pd–Cu alloys. Our results indicate that for alloys with higher Cu content there are small Pd ensembles like monomers, dimers and trimers with contiguous subsurface Pd atoms. - Highlights: • Kinetic Monte Carlo was first used to study surface segregation of Pd–Cu alloys. • Bulk-inside flocking (the same component element congregates in bulk) was observed. • Small Pd ensembles with contiguous subsurface Pd exist on surfaces of Cu-rich alloys

Kinetic Monte Carlo simulation of surface segregation in Pd–Cu alloys

Energy Technology Data Exchange (ETDEWEB)

Cheng, Feng [Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University (China); He, Xiang [Nanjing Institute of Geography and Limnology, Chinese Academy of Sciences, Nanjing 210008 (China); Chen, Zhao-Xu, E-mail: zxchen@nju.edu.cn [Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University (China); Huang, Yu-Gai [Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University (China); JiangSu Second Normal University, Nanjing (China)

2015-11-05

The knowledge of surface composition and atomic arrangement is prerequisite for understanding of catalytic properties of an alloy catalyst. Gaining such knowledge is rather difficult, especially for those possessing surface segregation. Pd–Cu alloy is used in many fields and possesses surface segregation. In this paper kinetic Monte Carlo method is used to explore the surface composition and structure and to examine the effects of bulk composition and temperature on the surface segregation of Pd–Cu alloys. It is shown that the segregation basically completes within 900 s at 500 K. Below 900 K and within 20 min the enriched surface Cu atoms mainly come from the top five layers. For the first time we demonstrate that there exists a “bulk-inside flocking” or clustering phenomenon (the same component element congregates in bulk) in Pd–Cu alloys. Our results indicate that for alloys with higher Cu content there are small Pd ensembles like monomers, dimers and trimers with contiguous subsurface Pd atoms. - Highlights: • Kinetic Monte Carlo was first used to study surface segregation of Pd–Cu alloys. • Bulk-inside flocking (the same component element congregates in bulk) was observed. • Small Pd ensembles with contiguous subsurface Pd exist on surfaces of Cu-rich alloys.

MSEBAG: a dynamic classifier ensemble generation based on `minimum-sufficient ensemble' and bagging

Science.gov (United States)

Chen, Lei; Kamel, Mohamed S.

2016-01-01

In this paper, we propose a dynamic classifier system, MSEBAG, which is characterised by searching for the 'minimum-sufficient ensemble' and bagging at the ensemble level. It adopts an 'over-generation and selection' strategy and aims to achieve a good bias-variance trade-off. In the training phase, MSEBAG first searches for the 'minimum-sufficient ensemble', which maximises the in-sample fitness with the minimal number of base classifiers. Then, starting from the 'minimum-sufficient ensemble', a backward stepwise algorithm is employed to generate a collection of ensembles. The objective is to create a collection of ensembles with a descending fitness on the data, as well as a descending complexity in the structure. MSEBAG dynamically selects the ensembles from the collection for the decision aggregation. The extended adaptive aggregation (EAA) approach, a bagging-style algorithm performed at the ensemble level, is employed for this task. EAA searches for the competent ensembles using a score function, which takes into consideration both the in-sample fitness and the confidence of the statistical inference, and averages the decisions of the selected ensembles to label the test pattern. The experimental results show that the proposed MSEBAG outperforms the benchmarks on average.

An NPT Monte Carlo Molecular Simulation-Based Approach to Investigate Solid-Vapor Equilibrium: Application to Elemental Sulfur-H2S System

KAUST Repository

Kadoura, Ahmad Salim; Salama, Amgad; Sun, Shuyu; Sherik, Abdelmounam

2013-01-01

In this work, a method to estimate solid elemental sulfur solubility in pure and gas mixtures using Monte Carlo (MC) molecular simulation is proposed. This method is based on Isobaric-Isothermal (NPT) ensemble and the Widom insertion technique

Muscle activation described with a differential equation model for large ensembles of locally coupled molecular motors.

Science.gov (United States)

Walcott, Sam

2014-10-01

Molecular motors, by turning chemical energy into mechanical work, are responsible for active cellular processes. Often groups of these motors work together to perform their biological role. Motors in an ensemble are coupled and exhibit complex emergent behavior. Although large motor ensembles can be modeled with partial differential equations (PDEs) by assuming that molecules function independently of their neighbors, this assumption is violated when motors are coupled locally. It is therefore unclear how to describe the ensemble behavior of the locally coupled motors responsible for biological processes such as calcium-dependent skeletal muscle activation. Here we develop a theory to describe locally coupled motor ensembles and apply the theory to skeletal muscle activation. The central idea is that a muscle filament can be divided into two phases: an active and an inactive phase. Dynamic changes in the relative size of these phases are described by a set of linear ordinary differential equations (ODEs). As the dynamics of the active phase are described by PDEs, muscle activation is governed by a set of coupled ODEs and PDEs, building on previous PDE models. With comparison to Monte Carlo simulations, we demonstrate that the theory captures the behavior of locally coupled ensembles. The theory also plausibly describes and predicts muscle experiments from molecular to whole muscle scales, suggesting that a micro- to macroscale muscle model is within reach.

Ensembl 2004.

Science.gov (United States)

Birney, E; Andrews, D; Bevan, P; Caccamo, M; Cameron, G; Chen, Y; Clarke, L; Coates, G; Cox, T; Cuff, J; Curwen, V; Cutts, T; Down, T; Durbin, R; Eyras, E; Fernandez-Suarez, X M; Gane, P; Gibbins, B; Gilbert, J; Hammond, M; Hotz, H; Iyer, V; Kahari, A; Jekosch, K; Kasprzyk, A; Keefe, D; Keenan, S; Lehvaslaiho, H; McVicker, G; Melsopp, C; Meidl, P; Mongin, E; Pettett, R; Potter, S; Proctor, G; Rae, M; Searle, S; Slater, G; Smedley, D; Smith, J; Spooner, W; Stabenau, A; Stalker, J; Storey, R; Ureta-Vidal, A; Woodwark, C; Clamp, M; Hubbard, T

2004-01-01

The Ensembl (http://www.ensembl.org/) database project provides a bioinformatics framework to organize biology around the sequences of large genomes. It is a comprehensive and integrated source of annotation of large genome sequences, available via interactive website, web services or flat files. As well as being one of the leading sources of genome annotation, Ensembl is an open source software engineering project to develop a portable system able to handle very large genomes and associated requirements. The facilities of the system range from sequence analysis to data storage and visualization and installations exist around the world both in companies and at academic sites. With a total of nine genome sequences available from Ensembl and more genomes to follow, recent developments have focused mainly on closer integration between genomes and external data.

On the calculation of single ion activity coefficients in homogeneous ionic systems by application of the grand canonical ensemble

DEFF Research Database (Denmark)

Sloth, Peter

1993-01-01

The grand canonical ensemble has been used to study the evaluation of single ion activity coefficients in homogeneous ionic fluids. In this work, the Coulombic interactions are truncated according to the minimum image approximation, and the ions are assumed to be placed in a structureless......, homogeneous dielectric continuum. Grand canonical ensemble Monte Carlo calculation results for two primitive model electrolyte solutions are presented. Also, a formula involving the second moments of the total correlation functions is derived from fluctuation theory, which applies for the derivatives...... of the individual ionic activity coefficients with respect to the total ionic concentration. This formula has previously been proposed on the basis of somewhat different considerations....

Monte Carlo simulation of lattice bosons in three dimensions

International Nuclear Information System (INIS)

Blaer, A.; Han, J.

1992-01-01

We present an algorithm for calculating the thermodynamic properties of a system of nonrelativistic bosons on a three-dimensional spatial lattice. The method, which maps the three-dimensional quantum system onto a four-dimensional classical system, uses Monte Carlo sampling of configurations in either the canonical or the grand canonical ensemble. Our procedure is applicable to any system of lattice bosons with arbitrary short-range interactions. We test the algorithm by computing the temperature dependence of the energy, the heat capacity, and the condensate fraction of the free Bose gas

Towards a GME ensemble forecasting system: Ensemble initialization using the breeding technique

Directory of Open Access Journals (Sweden)

Jan D. Keller

2008-12-01

Full Text Available The quantitative forecast of precipitation requires a probabilistic background particularly with regard to forecast lead times of more than 3 days. As only ensemble simulations can provide useful information of the underlying probability density function, we built a new ensemble forecasting system (GME-EFS based on the GME model of the German Meteorological Service (DWD. For the generation of appropriate initial ensemble perturbations we chose the breeding technique developed by Toth and Kalnay (1993, 1997, which develops perturbations by estimating the regions of largest model error induced uncertainty. This method is applied and tested in the framework of quasi-operational forecasts for a three month period in 2007. The performance of the resulting ensemble forecasts are compared to the operational ensemble prediction systems ECMWF EPS and NCEP GFS by means of ensemble spread of free atmosphere parameters (geopotential and temperature and ensemble skill of precipitation forecasting. This comparison indicates that the GME ensemble forecasting system (GME-EFS provides reasonable forecasts with spread skill score comparable to that of the NCEP GFS. An analysis with the continuous ranked probability score exhibits a lack of resolution for the GME forecasts compared to the operational ensembles. However, with significant enhancements during the 3 month test period, the first results of our work with the GME-EFS indicate possibilities for further development as well as the potential for later operational usage.

pyNSMC: A Python Module for Null-Space Monte Carlo Uncertainty Analysis

Science.gov (United States)

White, J.; Brakefield, L. K.

2015-12-01

The null-space monte carlo technique is a non-linear uncertainty analyses technique that is well-suited to high-dimensional inverse problems. While the technique is powerful, the existing workflow for completing null-space monte carlo is cumbersome, requiring the use of multiple commandline utilities, several sets of intermediate files and even a text editor. pyNSMC is an open-source python module that automates the workflow of null-space monte carlo uncertainty analyses. The module is fully compatible with the PEST and PEST++ software suites and leverages existing functionality of pyEMU, a python framework for linear-based uncertainty analyses. pyNSMC greatly simplifies the existing workflow for null-space monte carlo by taking advantage of object oriented design facilities in python. The core of pyNSMC is the ensemble class, which draws and stores realized random vectors and also provides functionality for exporting and visualizing results. By relieving users of the tedium associated with file handling and command line utility execution, pyNSMC instead focuses the user on the important steps and assumptions of null-space monte carlo analysis. Furthermore, pyNSMC facilitates learning through flow charts and results visualization, which are available at many points in the algorithm. The ease-of-use of the pyNSMC workflow is compared to the existing workflow for null-space monte carlo for a synthetic groundwater model with hundreds of estimable parameters.

A model ensemble for projecting multi‐decadal coastal cliff retreat during the 21st century

Science.gov (United States)

Limber, Patrick; Barnard, Patrick; Vitousek, Sean; Erikson, Li

2018-01-01

Sea cliff retreat rates are expected to accelerate with rising sea levels during the 21st century. Here we develop an approach for a multi‐model ensemble that efficiently projects time‐averaged sea cliff retreat over multi‐decadal time scales and large (>50 km) spatial scales. The ensemble consists of five simple 1‐D models adapted from the literature that relate sea cliff retreat to wave impacts, sea level rise (SLR), historical cliff behavior, and cross‐shore profile geometry. Ensemble predictions are based on Monte Carlo simulations of each individual model, which account for the uncertainty of model parameters. The consensus of the individual models also weights uncertainty, such that uncertainty is greater when predictions from different models do not agree. A calibrated, but unvalidated, ensemble was applied to the 475 km‐long coastline of Southern California (USA), with 4 SLR scenarios of 0.5, 0.93, 1.5, and 2 m by 2100. Results suggest that future retreat rates could increase relative to mean historical rates by more than two‐fold for the higher SLR scenarios, causing an average total land loss of 19 – 41 m by 2100. However, model uncertainty ranges from +/‐ 5 – 15 m, reflecting the inherent difficulties of projecting cliff retreat over multiple decades. To enhance ensemble performance, future work could include weighting each model by its skill in matching observations in different morphological settings

Equipartition terms in transition path ensemble: Insights from molecular dynamics simulations of alanine dipeptide

Science.gov (United States)

Li, Wenjin

2018-02-01

Transition path ensemble consists of reactive trajectories and possesses all the information necessary for the understanding of the mechanism and dynamics of important condensed phase processes. However, quantitative description of the properties of the transition path ensemble is far from being established. Here, with numerical calculations on a model system, the equipartition terms defined in thermal equilibrium were for the first time estimated in the transition path ensemble. It was not surprising to observe that the energy was not equally distributed among all the coordinates. However, the energies distributed on a pair of conjugated coordinates remained equal. Higher energies were observed to be distributed on several coordinates, which are highly coupled to the reaction coordinate, while the rest were almost equally distributed. In addition, the ensemble-averaged energy on each coordinate as a function of time was also quantified. These quantitative analyses on energy distributions provided new insights into the transition path ensemble.

Continuous energy adjoint Monte Carlo for coupled neutron-photon transport

Energy Technology Data Exchange (ETDEWEB)

Hoogenboom, J.E. [Delft Univ. of Technology (Netherlands). Interfaculty Reactor Inst.

2001-07-01

Although the theory for adjoint Monte Carlo calculations with continuous energy treatment for neutrons as well as for photons is known, coupled neutron-photon transport problems present fundamental difficulties because of the discrete energies of the photons produced by neutron reactions. This problem was solved by forcing the energy of the adjoint photon to the required discrete value by an adjoint Compton scattering reaction or an adjoint pair production reaction. A mathematical derivation shows the exact procedures to follow for the generation of an adjoint neutron and its statistical weight. A numerical example demonstrates that correct detector responses are obtained compared to a standard forward Monte Carlo calculation. (orig.)

A punctual flux estimator and reactions rates optimization in neutral particles transport calculus by the Monte Carlo method

International Nuclear Information System (INIS)

Authier, N.

1998-12-01

One of the questions asked in radiation shielding problems is the estimation of the radiation level in particular to determine accessibility of working persons in controlled area (nuclear power plants, nuclear fuel reprocessing plants) or to study the dose gradients encountered in material (iron nuclear vessel, medical therapy, electronics in satellite). The flux and reaction rate estimators used in Monte Carlo codes give average values in volumes or on surfaces of the geometrical description of the system. But in certain configurations, the knowledge of punctual deposited energy and dose estimates are necessary. The Monte Carlo estimate of the flux at a point of interest is a calculus which presents an unbounded variance. The central limit theorem cannot be applied thus no easy confidence level may be calculated. The convergence rate is then very poor. We propose in this study a new solution for the photon flux at a point estimator. The method is based on the 'once more collided flux estimator' developed earlier for neutron calculations. It solves the problem of the unbounded variance and do not add any bias to the estimation. We show however that our new sampling schemes specially developed to treat the anisotropy of the photon coherent scattering is necessary for a good and regular behavior of the estimator. This developments integrated in the TRIPOLI-4 Monte Carlo code add the possibility of an unbiased punctual estimate on media interfaces. (author)

Quantum Monte Carlo for vibrating molecules

International Nuclear Information System (INIS)

Brown, W.R.; Lawrence Berkeley National Lab., CA

1996-08-01

Quantum Monte Carlo (QMC) has successfully computed the total electronic energies of atoms and molecules. The main goal of this work is to use correlation function quantum Monte Carlo (CFQMC) to compute the vibrational state energies of molecules given a potential energy surface (PES). In CFQMC, an ensemble of random walkers simulate the diffusion and branching processes of the imaginary-time time dependent Schroedinger equation in order to evaluate the matrix elements. The program QMCVIB was written to perform multi-state VMC and CFQMC calculations and employed for several calculations of the H 2 O and C 3 vibrational states, using 7 PES's, 3 trial wavefunction forms, two methods of non-linear basis function parameter optimization, and on both serial and parallel computers. In order to construct accurate trial wavefunctions different wavefunctions forms were required for H 2 O and C 3 . In order to construct accurate trial wavefunctions for C 3 , the non-linear parameters were optimized with respect to the sum of the energies of several low-lying vibrational states. In order to stabilize the statistical error estimates for C 3 the Monte Carlo data was collected into blocks. Accurate vibrational state energies were computed using both serial and parallel QMCVIB programs. Comparison of vibrational state energies computed from the three C 3 PES's suggested that a non-linear equilibrium geometry PES is the most accurate and that discrete potential representations may be used to conveniently determine vibrational state energies

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

Energy Technology Data Exchange (ETDEWEB)

McGrath, M; Siepmann, J I; Kuo, I W; Mundy, C J; Vandevondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M

2004-10-20

Efficient Monte Carlo algorithms are combined with the Quickstep energy routines of CP2K to develop a program that allows for Monte Carlo simulations in the canonical, isobaric-isothermal, and Gibbs ensembles using a first principles description of the physical system. Configurational-bias Monte Carlo techniques and pre-biasing using an inexpensive approximate potential are employed to increase the sampling efficiency and to reduce the frequency of expensive ab initio energy evaluations. The new Monte Carlo program has been validated through extensive comparison with molecular dynamics simulations using the programs CPMD and CP2K. Preliminary results for the vapor-liquid coexistence properties (T = 473 K) of water using the Becke-Lee-Yang-Parr exchange and correlation energy functionals, a triple-zeta valence basis set augmented with two sets of d-type or p-type polarization functions, and Goedecker-Teter-Hutter pseudopotentials are presented. The preliminary results indicate that this description of water leads to an underestimation of the saturated liquid density and heat of vaporization and, correspondingly, an overestimation of the saturated vapor pressure.

Entropy of network ensembles

Science.gov (United States)

Bianconi, Ginestra

2009-03-01

In this paper we generalize the concept of random networks to describe network ensembles with nontrivial features by a statistical mechanics approach. This framework is able to describe undirected and directed network ensembles as well as weighted network ensembles. These networks might have nontrivial community structure or, in the case of networks embedded in a given space, they might have a link probability with a nontrivial dependence on the distance between the nodes. These ensembles are characterized by their entropy, which evaluates the cardinality of networks in the ensemble. In particular, in this paper we define and evaluate the structural entropy, i.e., the entropy of the ensembles of undirected uncorrelated simple networks with given degree sequence. We stress the apparent paradox that scale-free degree distributions are characterized by having small structural entropy while they are so widely encountered in natural, social, and technological complex systems. We propose a solution to the paradox by proving that scale-free degree distributions are the most likely degree distribution with the corresponding value of the structural entropy. Finally, the general framework we present in this paper is able to describe microcanonical ensembles of networks as well as canonical or hidden-variable network ensembles with significant implications for the formulation of network-constructing algorithms.

Ensembl variation resources

Directory of Open Access Journals (Sweden)

Marin-Garcia Pablo

2010-05-01

Full Text Available Abstract Background The maturing field of genomics is rapidly increasing the number of sequenced genomes and producing more information from those previously sequenced. Much of this additional information is variation data derived from sampling multiple individuals of a given species with the goal of discovering new variants and characterising the population frequencies of the variants that are already known. These data have immense value for many studies, including those designed to understand evolution and connect genotype to phenotype. Maximising the utility of the data requires that it be stored in an accessible manner that facilitates the integration of variation data with other genome resources such as gene annotation and comparative genomics. Description The Ensembl project provides comprehensive and integrated variation resources for a wide variety of chordate genomes. This paper provides a detailed description of the sources of data and the methods for creating the Ensembl variation databases. It also explores the utility of the information by explaining the range of query options available, from using interactive web displays, to online data mining tools and connecting directly to the data servers programmatically. It gives a good overview of the variation resources and future plans for expanding the variation data within Ensembl. Conclusions Variation data is an important key to understanding the functional and phenotypic differences between individuals. The development of new sequencing and genotyping technologies is greatly increasing the amount of variation data known for almost all genomes. The Ensembl variation resources are integrated into the Ensembl genome browser and provide a comprehensive way to access this data in the context of a widely used genome bioinformatics system. All Ensembl data is freely available at http://www.ensembl.org and from the public MySQL database server at ensembldb.ensembl.org.

NYYD Ensemble

Index Scriptorium Estoniae

2002-01-01

NYYD Ensemble'i duost Traksmann - Lukk E.-S. Tüüri teosega "Symbiosis", mis on salvestatud ka hiljuti ilmunud NYYD Ensemble'i CDle. 2. märtsil Rakvere Teatri väikeses saalis ja 3. märtsil Rotermanni Soolalaos, kavas Tüür, Kaumann, Berio, Reich, Yun, Hauta-aho, Buckinx

Cortical ensemble activity increasingly predicts behaviour outcomes during learning of a motor task

Science.gov (United States)

Laubach, Mark; Wessberg, Johan; Nicolelis, Miguel A. L.

2000-06-01

When an animal learns to make movements in response to different stimuli, changes in activity in the motor cortex seem to accompany and underlie this learning. The precise nature of modifications in cortical motor areas during the initial stages of motor learning, however, is largely unknown. Here we address this issue by chronically recording from neuronal ensembles located in the rat motor cortex, throughout the period required for rats to learn a reaction-time task. Motor learning was demonstrated by a decrease in the variance of the rats' reaction times and an increase in the time the animals were able to wait for a trigger stimulus. These behavioural changes were correlated with a significant increase in our ability to predict the correct or incorrect outcome of single trials based on three measures of neuronal ensemble activity: average firing rate, temporal patterns of firing, and correlated firing. This increase in prediction indicates that an association between sensory cues and movement emerged in the motor cortex as the task was learned. Such modifications in cortical ensemble activity may be critical for the initial learning of motor tasks.

A New Approach to Monte Carlo Simulations in Statistical Physics

Science.gov (United States)

Landau, David P.

2002-08-01

Monte Carlo simulations [1] have become a powerful tool for the study of diverse problems in statistical/condensed matter physics. Standard methods sample the probability distribution for the states of the system, most often in the canonical ensemble, and over the past several decades enormous improvements have been made in performance. Nonetheless, difficulties arise near phase transitions-due to critical slowing down near 2nd order transitions and to metastability near 1st order transitions, and these complications limit the applicability of the method. We shall describe a new Monte Carlo approach [2] that uses a random walk in energy space to determine the density of states directly. Once the density of states is known, all thermodynamic properties can be calculated. This approach can be extended to multi-dimensional parameter spaces and should be effective for systems with complex energy landscapes, e.g., spin glasses, protein folding models, etc. Generalizations should produce a broadly applicable optimization tool. 1. A Guide to Monte Carlo Simulations in Statistical Physics, D. P. Landau and K. Binder (Cambridge U. Press, Cambridge, 2000). 2. Fugao Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001); Phys. Rev. E64, 056101-1 (2001).

Hole digging in ensembles of tunneling molecular magnets

Science.gov (United States)

Tupitsyn, I. S.; Stamp, P. C.; Prokof'ev, N. V.

2004-04-01

The nuclear spin-mediated quantum relaxation of ensembles of tunneling magnetic molecules causes a “hole” to appear in the distribution of internal fields in the system. The form of this hole and its time evolution, are studied using Monte Carlo simulations. It is shown that the line shape of the tunneling hole in a partially depolarized sample must have a Lorentzian line shape. The short-time half-width ξo in Fe8 crystals should be ˜E0, the half-width of the nuclear spin multiplet, but this result is not generally true. The Lorentzian hole line shape and the short-time √(t) relaxation in weakly polarized samples are both connected to a correlation time τde(ξ) for bias diffusion, whose inverse value also has a Lorentzian dependence on ξ.

Methodology of Continuous-Energy Adjoint Monte Carlo for Neutron, Photon, and Coupled Neutron-Photon Transport

International Nuclear Information System (INIS)

Hoogenboom, J. Eduard

2003-01-01

Adjoint Monte Carlo may be a useful alternative to regular Monte Carlo calculations in cases where a small detector inhibits an efficient Monte Carlo calculation as only very few particle histories will cross the detector. However, in general purpose Monte Carlo codes, normally only the multigroup form of adjoint Monte Carlo is implemented. In this article the general methodology for continuous-energy adjoint Monte Carlo neutron transport is reviewed and extended for photon and coupled neutron-photon transport. In the latter cases the discrete photons generated by annihilation or by neutron capture or inelastic scattering prevent a direct application of the general methodology. Two successive reaction events must be combined in the selection process to accommodate the adjoint analog of a reaction resulting in a photon with a discrete energy. Numerical examples illustrate the application of the theory for some simplified problems

Quantitative study of fluctuation effects by fast lattice Monte Carlo simulations: Compression of grafted homopolymers

International Nuclear Information System (INIS)

Zhang, Pengfei; Wang, Qiang

2014-01-01

Using fast lattice Monte Carlo (FLMC) simulations [Q. Wang, Soft Matter 5, 4564 (2009)] and the corresponding lattice self-consistent field (LSCF) calculations, we studied a model system of grafted homopolymers, in both the brush and mushroom regimes, in an explicit solvent compressed by an impenetrable surface. Direct comparisons between FLMC and LSCF results, both of which are based on the same Hamiltonian (thus without any parameter-fitting between them), unambiguously and quantitatively reveal the fluctuations/correlations neglected by the latter. We studied both the structure (including the canonical-ensemble averages of the height and the mean-square end-to-end distances of grafted polymers) and thermodynamics (including the ensemble-averaged reduced energy density and the related internal energy per chain, the differences in the Helmholtz free energy and entropy per chain from the uncompressed state, and the pressure due to compression) of the system. In particular, we generalized the method for calculating pressure in lattice Monte Carlo simulations proposed by Dickman [J. Chem. Phys. 87, 2246 (1987)], and combined it with the Wang-Landau–Optimized Ensemble sampling [S. Trebst, D. A. Huse, and M. Troyer, Phys. Rev. E 70, 046701 (2004)] to efficiently and accurately calculate the free energy difference and the pressure due to compression. While we mainly examined the effects of the degree of compression, the distance between the nearest-neighbor grafting points, the reduced number of chains grafted at each grafting point, and the system fluctuations/correlations in an athermal solvent, the θ-solvent is also considered in some cases

Preserving the Boltzmann ensemble in replica-exchange molecular dynamics.

Science.gov (United States)

Cooke, Ben; Schmidler, Scott C

2008-10-28

We consider the convergence behavior of replica-exchange molecular dynamics (REMD) [Sugita and Okamoto, Chem. Phys. Lett. 314, 141 (1999)] based on properties of the numerical integrators in the underlying isothermal molecular dynamics (MD) simulations. We show that a variety of deterministic algorithms favored by molecular dynamics practitioners for constant-temperature simulation of biomolecules fail either to be measure invariant or irreducible, and are therefore not ergodic. We then show that REMD using these algorithms also fails to be ergodic. As a result, the entire configuration space may not be explored even in an infinitely long simulation, and the simulation may not converge to the desired equilibrium Boltzmann ensemble. Moreover, our analysis shows that for initial configurations with unfavorable energy, it may be impossible for the system to reach a region surrounding the minimum energy configuration. We demonstrate these failures of REMD algorithms for three small systems: a Gaussian distribution (simple harmonic oscillator dynamics), a bimodal mixture of Gaussians distribution, and the alanine dipeptide. Examination of the resulting phase plots and equilibrium configuration densities indicates significant errors in the ensemble generated by REMD simulation. We describe a simple modification to address these failures based on a stochastic hybrid Monte Carlo correction, and prove that this is ergodic.

'Lazy' quantum ensembles

International Nuclear Information System (INIS)

Parfionov, George; Zapatrin, Roman

2006-01-01

We compare different strategies aimed to prepare an ensemble with a given density matrix ρ. Preparing the ensemble of eigenstates of ρ with appropriate probabilities can be treated as 'generous' strategy: it provides maximal accessible information about the state. Another extremity is the so-called 'Scrooge' ensemble, which is mostly stingy in sharing the information. We introduce 'lazy' ensembles which require minimal effort to prepare the density matrix by selecting pure states with respect to completely random choice. We consider two parties, Alice and Bob, playing a kind of game. Bob wishes to guess which pure state is prepared by Alice. His null hypothesis, based on the lack of any information about Alice's intention, is that Alice prepares any pure state with equal probability. Then, the average quantum state measured by Bob turns out to be ρ, and he has to make a new hypothesis about Alice's intention solely based on the information that the observed density matrix is ρ. The arising 'lazy' ensemble is shown to be the alternative hypothesis which minimizes type I error

Microcanonical-ensemble computer simulation of the high-temperature expansion coefficients of the Helmholtz free energy of a square-well fluid

Science.gov (United States)

Sastre, Francisco; Moreno-Hilario, Elizabeth; Sotelo-Serna, Maria Guadalupe; Gil-Villegas, Alejandro

2018-02-01

The microcanonical-ensemble computer simulation method (MCE) is used to evaluate the perturbation terms Ai of the Helmholtz free energy of a square-well (SW) fluid. The MCE method offers a very efficient and accurate procedure for the determination of perturbation terms of discrete-potential systems such as the SW fluid and surpass the standard NVT canonical ensemble Monte Carlo method, allowing the calculation of the first six expansion terms. Results are presented for the case of a SW potential with attractive ranges 1.1 ≤ λ ≤ 1.8. Using semi-empirical representation of the MCE values for Ai, we also discuss the accuracy in the determination of the phase diagram of this system.

Imprinting and recalling cortical ensembles.

Science.gov (United States)

Carrillo-Reid, Luis; Yang, Weijian; Bando, Yuki; Peterka, Darcy S; Yuste, Rafael

2016-08-12

Neuronal ensembles are coactive groups of neurons that may represent building blocks of cortical circuits. These ensembles could be formed by Hebbian plasticity, whereby synapses between coactive neurons are strengthened. Here we report that repetitive activation with two-photon optogenetics of neuronal populations from ensembles in the visual cortex of awake mice builds neuronal ensembles that recur spontaneously after being imprinted and do not disrupt preexisting ones. Moreover, imprinted ensembles can be recalled by single- cell stimulation and remain coactive on consecutive days. Our results demonstrate the persistent reconfiguration of cortical circuits by two-photon optogenetics into neuronal ensembles that can perform pattern completion. Copyright © 2016, American Association for the Advancement of Science.

Drift-Implicit Multi-Level Monte Carlo Tau-Leap Methods for Stochastic Reaction Networks

KAUST Repository

Ben Hammouda, Chiheb

2015-05-12

In biochemical systems, stochastic e↵ects can be caused by the presence of small numbers of certain reactant molecules. In this setting, discrete state-space and stochastic simulation approaches were proved to be more relevant than continuous state-space and deterministic ones. These stochastic models constitute the theory of stochastic reaction networks (SRNs). Furthermore, in some cases, the dynamics of fast and slow time scales can be well separated and this is characterized by what is called sti↵ness. For such problems, the existing discrete space-state stochastic path simulation methods, such as the stochastic simulation algorithm (SSA) and the explicit tau-leap method, can be very slow. Therefore, implicit tau-leap approxima- tions were developed to improve the numerical stability and provide more e cient simulation algorithms for these systems. One of the interesting tasks for SRNs is to approximate the expected values of some observables of the process at a certain fixed time T. This is can be achieved using Monte Carlo (MC) techniques. However, in a recent work, Anderson and Higham in 2013, proposed a more computationally e cient method which combines multi-level Monte Carlo (MLMC) technique with explicit tau-leap schemes. In this MSc thesis, we propose new fast stochastic algorithm, particularly designed 5 to address sti↵ systems, for approximating the expected values of some observables of SRNs. In fact, we take advantage of the idea of MLMC techniques and drift-implicit tau-leap approximation to construct a drift-implicit MLMC tau-leap estimator. In addition to accurately estimating the expected values of a given observable of SRNs at a final time T , our proposed estimator ensures the numerical stability with a lower cost than the MLMC explicit tau-leap algorithm, for systems including simultane- ously fast and slow species. The key contribution of our work is the coupling of two drift-implicit tau-leap paths, which is the basic brick for

World Music Ensemble: Kulintang

Science.gov (United States)

Beegle, Amy C.

2012-01-01

As instrumental world music ensembles such as steel pan, mariachi, gamelan and West African drums are becoming more the norm than the exception in North American school music programs, there are other world music ensembles just starting to gain popularity in particular parts of the United States. The kulintang ensemble, a drum and gong ensemble…

A Multilevel Adaptive Reaction-splitting Simulation Method for Stochastic Reaction Networks

KAUST Repository

Moraes, Alvaro; Tempone, Raul; Vilanova, Pedro

2016-01-01

In this work, we present a novel multilevel Monte Carlo method for kinetic simulation of stochastic reaction networks characterized by having simultaneously fast and slow reaction channels. To produce efficient simulations, our method adaptively classifies the reactions channels into fast and slow channels. To this end, we first introduce a state-dependent quantity named level of activity of a reaction channel. Then, we propose a low-cost heuristic that allows us to adaptively split the set of reaction channels into two subsets characterized by either a high or a low level of activity. Based on a time-splitting technique, the increments associated with high-activity channels are simulated using the tau-leap method, while those associated with low-activity channels are simulated using an exact method. This path simulation technique is amenable for coupled path generation and a corresponding multilevel Monte Carlo algorithm. To estimate expected values of observables of the system at a prescribed final time, our method bounds the global computational error to be below a prescribed tolerance, TOL, within a given confidence level. This goal is achieved with a computational complexity of order O(TOL-2), the same as with a pathwise-exact method, but with a smaller constant. We also present a novel low-cost control variate technique based on the stochastic time change representation by Kurtz, showing its performance on a numerical example. We present two numerical examples extracted from the literature that show how the reaction-splitting method obtains substantial gains with respect to the standard stochastic simulation algorithm and the multilevel Monte Carlo approach by Anderson and Higham. © 2016 Society for Industrial and Applied Mathematics.

A Multilevel Adaptive Reaction-splitting Simulation Method for Stochastic Reaction Networks

KAUST Repository

Moraes, Alvaro

2016-07-07

In this work, we present a novel multilevel Monte Carlo method for kinetic simulation of stochastic reaction networks characterized by having simultaneously fast and slow reaction channels. To produce efficient simulations, our method adaptively classifies the reactions channels into fast and slow channels. To this end, we first introduce a state-dependent quantity named level of activity of a reaction channel. Then, we propose a low-cost heuristic that allows us to adaptively split the set of reaction channels into two subsets characterized by either a high or a low level of activity. Based on a time-splitting technique, the increments associated with high-activity channels are simulated using the tau-leap method, while those associated with low-activity channels are simulated using an exact method. This path simulation technique is amenable for coupled path generation and a corresponding multilevel Monte Carlo algorithm. To estimate expected values of observables of the system at a prescribed final time, our method bounds the global computational error to be below a prescribed tolerance, TOL, within a given confidence level. This goal is achieved with a computational complexity of order O(TOL-2), the same as with a pathwise-exact method, but with a smaller constant. We also present a novel low-cost control variate technique based on the stochastic time change representation by Kurtz, showing its performance on a numerical example. We present two numerical examples extracted from the literature that show how the reaction-splitting method obtains substantial gains with respect to the standard stochastic simulation algorithm and the multilevel Monte Carlo approach by Anderson and Higham. © 2016 Society for Industrial and Applied Mathematics.

Ensemble modeling for aromatic production in Escherichia coli.

Directory of Open Access Journals (Sweden)

Matthew L Rizk

2009-09-01

Full Text Available Ensemble Modeling (EM is a recently developed method for metabolic modeling, particularly for utilizing the effect of enzyme tuning data on the production of a specific compound to refine the model. This approach is used here to investigate the production of aromatic products in Escherichia coli. Instead of using dynamic metabolite data to fit a model, the EM approach uses phenotypic data (effects of enzyme overexpression or knockouts on the steady state production rate to screen possible models. These data are routinely generated during strain design. An ensemble of models is constructed that all reach the same steady state and are based on the same mechanistic framework at the elementary reaction level. The behavior of the models spans the kinetics allowable by thermodynamics. Then by using existing data from the literature for the overexpression of genes coding for transketolase (Tkt, transaldolase (Tal, and phosphoenolpyruvate synthase (Pps to screen the ensemble, we arrive at a set of models that properly describes the known enzyme overexpression phenotypes. This subset of models becomes more predictive as additional data are used to refine the models. The final ensemble of models demonstrates the characteristic of the cell that Tkt is the first rate controlling step, and correctly predicts that only after Tkt is overexpressed does an increase in Pps increase the production rate of aromatics. This work demonstrates that EM is able to capture the result of enzyme overexpression on aromatic producing bacteria by successfully utilizing routinely generated enzyme tuning data to guide model learning.

Charged-particle thermonuclear reaction rates: II. Tables and graphs of reaction rates and probability density functions

International Nuclear Information System (INIS)

Iliadis, C.; Longland, R.; Champagne, A.E.; Coc, A.; Fitzgerald, R.

2010-01-01

Numerical values of charged-particle thermonuclear reaction rates for nuclei in the A=14 to 40 region are tabulated. The results are obtained using a method, based on Monte Carlo techniques, that has been described in the preceding paper of this issue (Paper I). We present a low rate, median rate and high rate which correspond to the 0.16, 0.50 and 0.84 quantiles, respectively, of the cumulative reaction rate distribution. The meaning of these quantities is in general different from the commonly reported, but statistically meaningless expressions, 'lower limit', 'nominal value' and 'upper limit' of the total reaction rate. In addition, we approximate the Monte Carlo probability density function of the total reaction rate by a lognormal distribution and tabulate the lognormal parameters μ and σ at each temperature. We also provide a quantitative measure (Anderson-Darling test statistic) for the reliability of the lognormal approximation. The user can implement the approximate lognormal reaction rate probability density functions directly in a stellar model code for studies of stellar energy generation and nucleosynthesis. For each reaction, the Monte Carlo reaction rate probability density functions, together with their lognormal approximations, are displayed graphically for selected temperatures in order to provide a visual impression. Our new reaction rates are appropriate for bare nuclei in the laboratory. The nuclear physics input used to derive our reaction rates is presented in the subsequent paper of this issue (Paper III). In the fourth paper of this issue (Paper IV) we compare our new reaction rates to previous results.

On stochastic error and computational efficiency of the Markov Chain Monte Carlo method

KAUST Repository

Li, Jun

2014-01-01

In Markov Chain Monte Carlo (MCMC) simulations, thermal equilibria quantities are estimated by ensemble average over a sample set containing a large number of correlated samples. These samples are selected in accordance with the probability distribution function, known from the partition function of equilibrium state. As the stochastic error of the simulation results is significant, it is desirable to understand the variance of the estimation by ensemble average, which depends on the sample size (i.e., the total number of samples in the set) and the sampling interval (i.e., cycle number between two consecutive samples). Although large sample sizes reduce the variance, they increase the computational cost of the simulation. For a given CPU time, the sample size can be reduced greatly by increasing the sampling interval, while having the corresponding increase in variance be negligible if the original sampling interval is very small. In this work, we report a few general rules that relate the variance with the sample size and the sampling interval. These results are observed and confirmed numerically. These variance rules are derived for theMCMCmethod but are also valid for the correlated samples obtained using other Monte Carlo methods. The main contribution of this work includes the theoretical proof of these numerical observations and the set of assumptions that lead to them. © 2014 Global-Science Press.

Monte Carlo FLUKA code simulation for study of {sup 68}Ga production by direct proton-induced reaction

Energy Technology Data Exchange (ETDEWEB)

Mokhtari Oranj, Leila; Kakavand, Tayeb [Physics Faculty, Zanjan University, P.O. Box 451-313, Zanjan (Iran, Islamic Republic of); Sadeghi, Mahdi, E-mail: msadeghi@nrcam.org [Agricultural, Medical and Industrial Research School, Nuclear Science and Technology Research Institute, P.O. Box 31485-498, Karaj (Iran, Islamic Republic of); Aboudzadeh Rovias, Mohammadreza [Agricultural, Medical and Industrial Research School, Nuclear Science and Technology Research Institute, P.O. Box 31485-498, Karaj (Iran, Islamic Republic of)

2012-06-11

{sup 68}Ga is an important radionuclide for positron emission tomography. {sup 68}Ga can be produced by the {sup 68}Zn(p,n){sup 68}Ga reaction in a common biomedical cyclotrons. To facilitate optimization of target design and study activation of materials, Monte Carlo code can be used to simulate the irradiation of the target materials with charged hadrons. In this paper, FLUKA code simulation was employed to prototype a Zn target for the production of {sup 68}Ga by proton irradiation. Furthermore, the experimental data were compared with the estimated values for the thick target yield produced in the irradiation time according to FLUKA code. In conclusion, FLUKA code can be used for estimation of the production yield.

Combinatorial nuclear level density by a Monte Carlo method

International Nuclear Information System (INIS)

Cerf, N.

1994-01-01

We present a new combinatorial method for the calculation of the nuclear level density. It is based on a Monte Carlo technique, in order to avoid a direct counting procedure which is generally impracticable for high-A nuclei. The Monte Carlo simulation, making use of the Metropolis sampling scheme, allows a computationally fast estimate of the level density for many fermion systems in large shell model spaces. We emphasize the advantages of this Monte Carlo approach, particularly concerning the prediction of the spin and parity distributions of the excited states,and compare our results with those derived from a traditional combinatorial or a statistical method. Such a Monte Carlo technique seems very promising to determine accurate level densities in a large energy range for nuclear reaction calculations

Monte Carlo Methods in ICF

Science.gov (United States)

Zimmerman, George B.

Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ions and electrons in Inertial Confinement Fusion targets are described and analyzed. The Implicit Monte Carlo method of x-ray transport handles symmetry within indirect drive ICF hohlraums well, but can be improved 50X in efficiency by angular biasing the x-rays towards the fuel capsule. Accurate simulation of thermonuclear burn and burn diagnostics involves detailed particle source spectra, charged particle ranges, inflight reaction kinematics, corrections for bulk and thermal Doppler effects and variance reduction to obtain adequate statistics for rare events. It is found that the effects of angular Coulomb scattering must be included in models of charged particle transport through heterogeneous materials.

Monte Carlo methods in ICF

International Nuclear Information System (INIS)

Zimmerman, George B.

1997-01-01

Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ions and electrons in Inertial Confinement Fusion targets are described and analyzed. The Implicit Monte Carlo method of x-ray transport handles symmetry within indirect drive ICF hohlraums well, but can be improved 50X in efficiency by angular biasing the x-rays towards the fuel capsule. Accurate simulation of thermonuclear burn and burn diagnostics involves detailed particle source spectra, charged particle ranges, inflight reaction kinematics, corrections for bulk and thermal Doppler effects and variance reduction to obtain adequate statistics for rare events. It is found that the effects of angular Coulomb scattering must be included in models of charged particle transport through heterogeneous materials

Ensemble data assimilation in the Red Sea: sensitivity to ensemble selection and atmospheric forcing

KAUST Repository

Toye, Habib

2017-05-26

We present our efforts to build an ensemble data assimilation and forecasting system for the Red Sea. The system consists of the high-resolution Massachusetts Institute of Technology general circulation model (MITgcm) to simulate ocean circulation and of the Data Research Testbed (DART) for ensemble data assimilation. DART has been configured to integrate all members of an ensemble adjustment Kalman filter (EAKF) in parallel, based on which we adapted the ensemble operations in DART to use an invariant ensemble, i.e., an ensemble Optimal Interpolation (EnOI) algorithm. This approach requires only single forward model integration in the forecast step and therefore saves substantial computational cost. To deal with the strong seasonal variability of the Red Sea, the EnOI ensemble is then seasonally selected from a climatology of long-term model outputs. Observations of remote sensing sea surface height (SSH) and sea surface temperature (SST) are assimilated every 3 days. Real-time atmospheric fields from the National Center for Environmental Prediction (NCEP) and the European Center for Medium-Range Weather Forecasts (ECMWF) are used as forcing in different assimilation experiments. We investigate the behaviors of the EAKF and (seasonal-) EnOI and compare their performances for assimilating and forecasting the circulation of the Red Sea. We further assess the sensitivity of the assimilation system to various filtering parameters (ensemble size, inflation) and atmospheric forcing.

Assessment of Optimal Flexibility in Ensemble of Frequency Responsive Loads

Energy Technology Data Exchange (ETDEWEB)

Kundu, Soumya; Hansen, Jacob; Lian, Jianming; Kalsi, Karanjit

2018-04-19

Potential of electrical loads in providing grid ancillary services is often limited due to the uncertainties associated with the load behavior. A knowledge of the expected uncertainties with a load control program would invariably yield to better informed control policies, opening up the possibility of extracting the maximal load control potential without affecting grid operations. In the context of frequency responsive load control, a probabilistic uncertainty analysis framework is presented to quantify the expected error between the target and actual load response, under uncertainties in the load dynamics. A closed-form expression of an optimal demand flexibility, minimizing the expected error in actual and committed flexibility, is provided. Analytical results are validated through Monte Carlo simulations of ensembles of electric water heaters.

Fire spread estimation on forest wildfire using ensemble kalman filter

Science.gov (United States)

Syarifah, Wardatus; Apriliani, Erna

2018-04-01

Wildfire is one of the most frequent disasters in the world, for example forest wildfire, causing population of forest decrease. Forest wildfire, whether naturally occurring or prescribed, are potential risks for ecosystems and human settlements. These risks can be managed by monitoring the weather, prescribing fires to limit available fuel, and creating firebreaks. With computer simulations we can predict and explore how fires may spread. The model of fire spread on forest wildfire was established to determine the fire properties. The fire spread model is prepared based on the equation of the diffusion reaction model. There are many methods to estimate the spread of fire. The Kalman Filter Ensemble Method is a modified estimation method of the Kalman Filter algorithm that can be used to estimate linear and non-linear system models. In this research will apply Ensemble Kalman Filter (EnKF) method to estimate the spread of fire on forest wildfire. Before applying the EnKF method, the fire spread model will be discreted using finite difference method. At the end, the analysis obtained illustrated by numerical simulation using software. The simulation results show that the Ensemble Kalman Filter method is closer to the system model when the ensemble value is greater, while the covariance value of the system model and the smaller the measurement.

Bayesian energy landscape tilting: towards concordant models of molecular ensembles.

Science.gov (United States)

Beauchamp, Kyle A; Pande, Vijay S; Das, Rhiju

2014-03-18

Predicting biological structure has remained challenging for systems such as disordered proteins that take on myriad conformations. Hybrid simulation/experiment strategies have been undermined by difficulties in evaluating errors from computational model inaccuracies and data uncertainties. Building on recent proposals from maximum entropy theory and nonequilibrium thermodynamics, we address these issues through a Bayesian energy landscape tilting (BELT) scheme for computing Bayesian hyperensembles over conformational ensembles. BELT uses Markov chain Monte Carlo to directly sample maximum-entropy conformational ensembles consistent with a set of input experimental observables. To test this framework, we apply BELT to model trialanine, starting from disagreeing simulations with the force fields ff96, ff99, ff99sbnmr-ildn, CHARMM27, and OPLS-AA. BELT incorporation of limited chemical shift and (3)J measurements gives convergent values of the peptide's α, β, and PPII conformational populations in all cases. As a test of predictive power, all five BELT hyperensembles recover set-aside measurements not used in the fitting and report accurate errors, even when starting from highly inaccurate simulations. BELT's principled framework thus enables practical predictions for complex biomolecular systems from discordant simulations and sparse data. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Localization of atomic ensembles via superfluorescence

International Nuclear Information System (INIS)

Macovei, Mihai; Evers, Joerg; Keitel, Christoph H.; Zubairy, M. Suhail

2007-01-01

The subwavelength localization of an ensemble of atoms concentrated to a small volume in space is investigated. The localization relies on the interaction of the ensemble with a standing wave laser field. The light scattered in the interaction of the standing wave field and the atom ensemble depends on the position of the ensemble relative to the standing wave nodes. This relation can be described by a fluorescence intensity profile, which depends on the standing wave field parameters and the ensemble properties and which is modified due to collective effects in the ensemble of nearby particles. We demonstrate that the intensity profile can be tailored to suit different localization setups. Finally, we apply these results to two localization schemes. First, we show how to localize an ensemble fixed at a certain position in the standing wave field. Second, we discuss localization of an ensemble passing through the standing wave field

Ensembl 2017

OpenAIRE

Aken, Bronwen L.; Achuthan, Premanand; Akanni, Wasiu; Amode, M. Ridwan; Bernsdorff, Friederike; Bhai, Jyothish; Billis, Konstantinos; Carvalho-Silva, Denise; Cummins, Carla; Clapham, Peter; Gil, Laurent; Gir?n, Carlos Garc?a; Gordon, Leo; Hourlier, Thibaut; Hunt, Sarah E.

2016-01-01

Ensembl (www.ensembl.org) is a database and genome browser for enabling research on vertebrate genomes. We import, analyse, curate and integrate a diverse collection of large-scale reference data to create a more comprehensive view of genome biology than would be possible from any individual dataset. Our extensive data resources include evidence-based gene and regulatory region annotation, genome variation and gene trees. An accompanying suite of tools, infrastructure and programmatic access ...

Ensemble Sampling

OpenAIRE

Lu, Xiuyuan; Van Roy, Benjamin

2017-01-01

Thompson sampling has emerged as an effective heuristic for a broad range of online decision problems. In its basic form, the algorithm requires computing and sampling from a posterior distribution over models, which is tractable only for simple special cases. This paper develops ensemble sampling, which aims to approximate Thompson sampling while maintaining tractability even in the face of complex models such as neural networks. Ensemble sampling dramatically expands on the range of applica...

EnsembleGASVR: A novel ensemble method for classifying missense single nucleotide polymorphisms

KAUST Repository

Rapakoulia, Trisevgeni; Theofilatos, Konstantinos A.; Kleftogiannis, Dimitrios A.; Likothanasis, Spiridon D.; Tsakalidis, Athanasios K.; Mavroudi, Seferina P.

2014-01-01

do not support their predictions with confidence scores. Results: To overcome these limitations, a novel ensemble computational methodology is proposed. EnsembleGASVR facilitates a twostep algorithm, which in its first step applies a novel

Monte Carlos of the new generation: status and progress

International Nuclear Information System (INIS)

Frixione, Stefano

2005-01-01

Standard parton shower monte carlos are designed to give reliable descriptions of low-pT physics. In the very high-energy regime of modern colliders, this is may lead to largely incorrect predictions of the basic reaction processes. This motivated the recent theoretical efforts aimed at improving monte carlos through the inclusion of matrix elements computed beyond the leading order in QCD. I briefly review the progress made, and discuss bottom production at the Tevatron

Room-temperature and temperature-dependent QSRR modelling for predicting the nitrate radical reaction rate constants of organic chemicals using ensemble learning methods.

Science.gov (United States)

Gupta, S; Basant, N; Mohan, D; Singh, K P

2016-07-01

Experimental determinations of the rate constants of the reaction of NO3 with a large number of organic chemicals are tedious, and time and resource intensive; and the development of computational methods has widely been advocated. In this study, we have developed room-temperature (298 K) and temperature-dependent quantitative structure-reactivity relationship (QSRR) models based on the ensemble learning approaches (decision tree forest (DTF) and decision treeboost (DTB)) for predicting the rate constant of the reaction of NO3 radicals with diverse organic chemicals, under OECD guidelines. Predictive powers of the developed models were established in terms of statistical coefficients. In the test phase, the QSRR models yielded a correlation (r(2)) of >0.94 between experimental and predicted rate constants. The applicability domains of the constructed models were determined. An attempt has been made to provide the mechanistic interpretation of the selected features for QSRR development. The proposed QSRR models outperformed the previous reports, and the temperature-dependent models offered a much wider applicability domain. This is the first report presenting a temperature-dependent QSRR model for predicting the nitrate radical reaction rate constant at different temperatures. The proposed models can be useful tools in predicting the reactivities of chemicals towards NO3 radicals in the atmosphere, hence, their persistence and exposure risk assessment.

Monte Carlo evaluation of path integral for the nuclear shell model

International Nuclear Information System (INIS)

Lang, G.H.

1993-01-01

The authors present a path-integral formulation of the nuclear shell model using auxillary fields; the path-integral is evaluated by Monte Carlo methods. The method scales favorably with valence-nucleon number and shell-model basis: full-basis calculations are demonstrated up to the rare-earth region, which cannot be treated by other methods. Observables are calculated for the ground state and in a thermal ensemble. Dynamical correlations are obtained, from which strength functions are extracted through the Maximum Entropy method. Examples in the s-d shell, where exact diagonalization can be carried out, compared well with exact results. The open-quotes sign problemclose quotes generic to quantum Monte Carlo calculations is found to be absent in the attractive pairing-plus-multipole interactions. The formulation is general for interacting fermion systems and is well suited for parallel computation. The authors have implemented it on the Intel Touchstone Delta System, achieving better than 99% parallelization

EnsembleGraph: Interactive Visual Analysis of Spatial-Temporal Behavior for Ensemble Simulation Data

Energy Technology Data Exchange (ETDEWEB)

Shu, Qingya; Guo, Hanqi; Che, Limei; Yuan, Xiaoru; Liu, Junfeng; Liang, Jie

2016-04-19

We present a novel visualization framework—EnsembleGraph— for analyzing ensemble simulation data, in order to help scientists understand behavior similarities between ensemble members over space and time. A graph-based representation is used to visualize individual spatiotemporal regions with similar behaviors, which are extracted by hierarchical clustering algorithms. A user interface with multiple-linked views is provided, which enables users to explore, locate, and compare regions that have similar behaviors between and then users can investigate and analyze the selected regions in detail. The driving application of this paper is the studies on regional emission influences over tropospheric ozone, which is based on ensemble simulations conducted with different anthropogenic emission absences using the MOZART-4 (model of ozone and related tracers, version 4) model. We demonstrate the effectiveness of our method by visualizing the MOZART-4 ensemble simulation data and evaluating the relative regional emission influences on tropospheric ozone concentrations. Positive feedbacks from domain experts and two case studies prove efficiency of our method.

Managing uncertainty in metabolic network structure and improving predictions using EnsembleFBA.

Directory of Open Access Journals (Sweden)

Matthew B Biggs

2017-03-01

Full Text Available Genome-scale metabolic network reconstructions (GENREs are repositories of knowledge about the metabolic processes that occur in an organism. GENREs have been used to discover and interpret metabolic functions, and to engineer novel network structures. A major barrier preventing more widespread use of GENREs, particularly to study non-model organisms, is the extensive time required to produce a high-quality GENRE. Many automated approaches have been developed which reduce this time requirement, but automatically-reconstructed draft GENREs still require curation before useful predictions can be made. We present a novel approach to the analysis of GENREs which improves the predictive capabilities of draft GENREs by representing many alternative network structures, all equally consistent with available data, and generating predictions from this ensemble. This ensemble approach is compatible with many reconstruction methods. We refer to this new approach as Ensemble Flux Balance Analysis (EnsembleFBA. We validate EnsembleFBA by predicting growth and gene essentiality in the model organism Pseudomonas aeruginosa UCBPP-PA14. We demonstrate how EnsembleFBA can be included in a systems biology workflow by predicting essential genes in six Streptococcus species and mapping the essential genes to small molecule ligands from DrugBank. We found that some metabolic subsystems contributed disproportionately to the set of predicted essential reactions in a way that was unique to each Streptococcus species, leading to species-specific outcomes from small molecule interactions. Through our analyses of P. aeruginosa and six Streptococci, we show that ensembles increase the quality of predictions without drastically increasing reconstruction time, thus making GENRE approaches more practical for applications which require predictions for many non-model organisms. All of our functions and accompanying example code are available in an open online repository.

Monte Carlo methods in ICF

International Nuclear Information System (INIS)

Zimmerman, G.B.

1997-01-01

Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ions and electrons in Inertial Confinement Fusion targets are described and analyzed. The Implicit Monte Carlo method of x-ray transport handles symmetry within indirect drive ICF hohlraums well, but can be improved 50X in efficiency by angular biasing the x-rays towards the fuel capsule. Accurate simulation of thermonuclear burn and burn diagnostics involves detailed particle source spectra, charged particle ranges, inflight reaction kinematics, corrections for bulk and thermal Doppler effects and variance reduction to obtain adequate statistics for rare events. It is found that the effects of angular Coulomb scattering must be included in models of charged particle transport through heterogeneous materials. copyright 1997 American Institute of Physics

Using Static Percentiles of AE9/AP9 to Approximate Dynamic Monte Carlo Runs for Radiation Analysis of Spiral Transfer Orbits

Science.gov (United States)

Kwan, Betty P.; O'Brien, T. Paul

2015-06-01

The Aerospace Corporation performed a study to determine whether static percentiles of AE9/AP9 can be used to approximate dynamic Monte Carlo runs for radiation analysis of spiral transfer orbits. Solar panel degradation is a major concern for solar-electric propulsion because solar-electric propulsion depends on the power output of the solar panel. Different spiral trajectories have different radiation environments that could lead to solar panel degradation. Because the spiral transfer orbits only last weeks to months, an average environment does not adequately address the possible transient enhancements of the radiation environment that must be accounted for in optimizing the transfer orbit trajectory. Therefore, to optimize the trajectory, an ensemble of Monte Carlo simulations of AE9/AP9 would normally be run for every spiral trajectory to determine the 95th percentile radiation environment. To avoid performing lengthy Monte Carlo dynamic simulations for every candidate spiral trajectory in the optimization, we found a static percentile that would be an accurate representation of the full Monte Carlo simulation for a representative set of spiral trajectories. For 3 LEO to GEO and 1 LEO to MEO trajectories, a static 90th percentile AP9 is a good approximation of the 95th percentile fluence with dynamics for 4-10 MeV protons, and a static 80th percentile AE9 is a good approximation of the 95th percentile fluence with dynamics for 0.5-2 MeV electrons. While the specific percentiles chosen cannot necessarily be used in general for other orbit trade studies, the concept of determining a static percentile as a quick approximation to a full Monte Carlo ensemble of simulations can likely be applied to other orbit trade studies. We expect the static percentile to depend on the region of space traversed, the mission duration, and the radiation effect considered.

Hybrid Multilevel Monte Carlo Simulation of Stochastic Reaction Networks

KAUST Repository

Moraes, Alvaro

2015-01-01

even more, we want to achieve this objective with near optimal computational work. We first introduce a hybrid path-simulation scheme based on the well-known stochastic simulation algorithm (SSA)[3] and the tau-leap method [2]. Then, we introduce a Multilevel Monte Carlo strategy that allows us to achieve a computational complexity of order O(T OL−2), this is the same computational complexity as in an exact method but with a smaller constant. We provide numerical examples to show our results.

Impacts of calibration strategies and ensemble methods on ensemble flood forecasting over Lanjiang basin, Southeast China

Science.gov (United States)

Liu, Li; Xu, Yue-Ping

2017-04-01

Ensemble flood forecasting driven by numerical weather prediction products is becoming more commonly used in operational flood forecasting applications.In this study, a hydrological ensemble flood forecasting system based on Variable Infiltration Capacity (VIC) model and quantitative precipitation forecasts from TIGGE dataset is constructed for Lanjiang Basin, Southeast China. The impacts of calibration strategies and ensemble methods on the performance of the system are then evaluated.The hydrological model is optimized by parallel programmed ɛ-NSGAII multi-objective algorithm and two respectively parameterized models are determined to simulate daily flows and peak flows coupled with a modular approach.The results indicatethat the ɛ-NSGAII algorithm permits more efficient optimization and rational determination on parameter setting.It is demonstrated that the multimodel ensemble streamflow mean have better skills than the best singlemodel ensemble mean (ECMWF) and the multimodel ensembles weighted on members and skill scores outperform other multimodel ensembles. For typical flood event, it is proved that the flood can be predicted 3-4 days in advance, but the flows in rising limb can be captured with only 1-2 days ahead due to the flash feature. With respect to peak flows selected by Peaks Over Threshold approach, the ensemble means from either singlemodel or multimodels are generally underestimated as the extreme values are smoothed out by ensemble process.

A punctual flux estimator and reactions rates optimization in neutral particles transport calculus by the Monte Carlo method; Mise au point d'un estimateur ponctuel du flux et des taux de reactions dans les calculs de transport de particules neutres par la methode de monte carlo

Energy Technology Data Exchange (ETDEWEB)

Authier, N

1998-12-01

One of the questions asked in radiation shielding problems is the estimation of the radiation level in particular to determine accessibility of working persons in controlled area (nuclear power plants, nuclear fuel reprocessing plants) or to study the dose gradients encountered in material (iron nuclear vessel, medical therapy, electronics in satellite). The flux and reaction rate estimators used in Monte Carlo codes give average values in volumes or on surfaces of the geometrical description of the system. But in certain configurations, the knowledge of punctual deposited energy and dose estimates are necessary. The Monte Carlo estimate of the flux at a point of interest is a calculus which presents an unbounded variance. The central limit theorem cannot be applied thus no easy confidencelevel may be calculated. The convergence rate is then very poor. We propose in this study a new solution for the photon flux at a point estimator. The method is based on the 'once more collided flux estimator' developed earlier for neutron calculations. It solves the problem of the unbounded variance and do not add any bias to the estimation. We show however that our new sampling schemes specially developed to treat the anisotropy of the photon coherent scattering is necessary for a good and regular behavior of the estimator. This developments integrated in the TRIPOLI-4 Monte Carlo code add the possibility of an unbiased punctual estimate on media interfaces. (author)

A punctual flux estimator and reactions rates optimization in neutral particles transport calculus by the Monte Carlo method; Mise au point d'un estimateur ponctuel du flux et des taux de reactions dans les calculs de transport de particules neutres par la methode de monte carlo

Energy Technology Data Exchange (ETDEWEB)

Authier, N

1998-12-01

One of the questions asked in radiation shielding problems is the estimation of the radiation level in particular to determine accessibility of working persons in controlled area (nuclear power plants, nuclear fuel reprocessing plants) or to study the dose gradients encountered in material (iron nuclear vessel, medical therapy, electronics in satellite). The flux and reaction rate estimators used in Monte Carlo codes give average values in volumes or on surfaces of the geometrical description of the system. But in certain configurations, the knowledge of punctual deposited energy and dose estimates are necessary. The Monte Carlo estimate of the flux at a point of interest is a calculus which presents an unbounded variance. The central limit theorem cannot be applied thus no easy confidencelevel may be calculated. The convergence rate is then very poor. We propose in this study a new solution for the photon flux at a point estimator. The method is based on the 'once more collided flux estimator' developed earlier for neutron calculations. It solves the problem of the unbounded variance and do not add any bias to the estimation. We show however that our new sampling schemes specially developed to treat the anisotropy of the photon coherent scattering is necessary for a good and regular behavior of the estimator. This developments integrated in the TRIPOLI-4 Monte Carlo code add the possibility of an unbiased punctual estimate on media interfaces. (author)

The canonical ensemble redefined - 1: Formalism

International Nuclear Information System (INIS)

Venkataraman, R.

1984-12-01

For studying the thermodynamic properties of systems we propose an ensemble that lies in between the familiar canonical and microcanonical ensembles. We point out the transition from the canonical to microcanonical ensemble and prove from a comparative study that all these ensembles do not yield the same results even in the thermodynamic limit. An investigation of the coupling between two or more systems with these ensembles suggests that the state of thermodynamical equilibrium is a special case of statistical equilibrium. (author)

Biases in Monte Carlo eigenvalue calculations

Energy Technology Data Exchange (ETDEWEB)

Gelbard, E.M.

1992-12-01

The Monte Carlo method has been used for many years to analyze the neutronics of nuclear reactors. In fact, as the power of computers has increased the importance of Monte Carlo in neutronics has also increased, until today this method plays a central role in reactor analysis and design. Monte Carlo is used in neutronics for two somewhat different purposes, i.e., (a) to compute the distribution of neutrons in a given medium when the neutron source-density is specified, and (b) to compute the neutron distribution in a self-sustaining chain reaction, in which case the source is determined as the eigenvector of a certain linear operator. In (b), then, the source is not given, but must be computed. In the first case (the ``fixed-source`` case) the Monte Carlo calculation is unbiased. That is to say that, if the calculation is repeated (``replicated``) over and over, with independent random number sequences for each replica, then averages over all replicas will approach the correct neutron distribution as the number of replicas goes to infinity. Unfortunately, the computation is not unbiased in the second case, which we discuss here.

Biases in Monte Carlo eigenvalue calculations

Energy Technology Data Exchange (ETDEWEB)

Gelbard, E.M.

1992-01-01

The Monte Carlo method has been used for many years to analyze the neutronics of nuclear reactors. In fact, as the power of computers has increased the importance of Monte Carlo in neutronics has also increased, until today this method plays a central role in reactor analysis and design. Monte Carlo is used in neutronics for two somewhat different purposes, i.e., (a) to compute the distribution of neutrons in a given medium when the neutron source-density is specified, and (b) to compute the neutron distribution in a self-sustaining chain reaction, in which case the source is determined as the eigenvector of a certain linear operator. In (b), then, the source is not given, but must be computed. In the first case (the fixed-source'' case) the Monte Carlo calculation is unbiased. That is to say that, if the calculation is repeated ( replicated'') over and over, with independent random number sequences for each replica, then averages over all replicas will approach the correct neutron distribution as the number of replicas goes to infinity. Unfortunately, the computation is not unbiased in the second case, which we discuss here.

Biases in Monte Carlo eigenvalue calculations

International Nuclear Information System (INIS)

Gelbard, E.M.

1992-01-01

The Monte Carlo method has been used for many years to analyze the neutronics of nuclear reactors. In fact, as the power of computers has increased the importance of Monte Carlo in neutronics has also increased, until today this method plays a central role in reactor analysis and design. Monte Carlo is used in neutronics for two somewhat different purposes, i.e., (a) to compute the distribution of neutrons in a given medium when the neutron source-density is specified, and (b) to compute the neutron distribution in a self-sustaining chain reaction, in which case the source is determined as the eigenvector of a certain linear operator. In (b), then, the source is not given, but must be computed. In the first case (the ''fixed-source'' case) the Monte Carlo calculation is unbiased. That is to say that, if the calculation is repeated (''replicated'') over and over, with independent random number sequences for each replica, then averages over all replicas will approach the correct neutron distribution as the number of replicas goes to infinity. Unfortunately, the computation is not unbiased in the second case, which we discuss here

A keff calculation method by Monte Carlo

International Nuclear Information System (INIS)

Shen, H; Wang, K.

2008-01-01

The effective multiplication factor (k eff ) is defined as the ratio between the number of neutrons in successive generations, which definition is adopted by most Monte Carlo codes (e.g. MCNP). Also, it can be thought of as the ratio of the generation rate of neutrons by the sum of the leakage rate and the absorption rate, which should exclude the effect of the neutron reaction such as (n, 2n) and (n, 3n). This article discusses the Monte Carlo method for k eff calculation based on the second definition. A new code has been developed and the results are presented. (author)

Ensemble methods for handwritten digit recognition

DEFF Research Database (Denmark)

Hansen, Lars Kai; Liisberg, Christian; Salamon, P.

1992-01-01

Neural network ensembles are applied to handwritten digit recognition. The individual networks of the ensemble are combinations of sparse look-up tables (LUTs) with random receptive fields. It is shown that the consensus of a group of networks outperforms the best individual of the ensemble....... It is further shown that it is possible to estimate the ensemble performance as well as the learning curve on a medium-size database. In addition the authors present preliminary analysis of experiments on a large database and show that state-of-the-art performance can be obtained using the ensemble approach...... by optimizing the receptive fields. It is concluded that it is possible to improve performance significantly by introducing moderate-size ensembles; in particular, a 20-25% improvement has been found. The ensemble random LUTs, when trained on a medium-size database, reach a performance (without rejects) of 94...

Eigenfunction statistics of Wishart Brownian ensembles

International Nuclear Information System (INIS)

Shukla, Pragya

2017-01-01

We theoretically analyze the eigenfunction fluctuation measures for a Hermitian ensemble which appears as an intermediate state of the perturbation of a stationary ensemble by another stationary ensemble of Wishart (Laguerre) type. Similar to the perturbation by a Gaussian stationary ensemble, the measures undergo a diffusive dynamics in terms of the perturbation parameter but the energy-dependence of the fluctuations is different in the two cases. This may have important consequences for the eigenfunction dynamics as well as phase transition studies in many areas of complexity where Brownian ensembles appear. (paper)

A Monte Carlo simulation of boron neutron capture reactions in cells - Microdosimetric aspects

International Nuclear Information System (INIS)

Nguyen, T.; Brownell, G.L.

1992-01-01

The neutron capture reaction in boron ( 10 B(n,α) 7 Li) generates two short-range particles with high LET. The effect of neutron capture therapy (NCT) depends on the microscopic distribution of 10 B atoms in target cells. Due to the short ranges of the charged particles, an intracellular localization of 10 B in one region may produce a different effect to the cell than the same concentration of 10 B localized in other regions. Monte Carlo calculations of the energy deposition produced by 10 B disintegrations were performed to compare the effectiveness of 10 B localized in five separate source regions of the modeled cells: nucleus, nuclear membrane, cytoplasm, plasma membrane, and extracellular space. Two regions (nucleus and the whole cell) were independently considered the sensitive targets for the radiation therapy. An effectiveness factor (EF), defined by combining the radiation dose resulting from the 10 B disintegrations with the distribution of 10 B in a cell population, was used to determine the effectiveness of 10 B(n,α) 7 Li reactions in different source regions. When an RBE and LET relationship was obtained from experimental data, the RBE values of the α and 7 Li radiations originating in different source regions were calculated, taking into account the stochastic nature of the origins of the 10 B disintegrations in these regions. The computations indicate that if the nucleus was the only radiation sensitive region, the nuclear 10 B disintegrations would be most effective for NCT, followed by 10 B disintegrations in the nuclear membrane (48% as effective). 10 B disintegrations in the cytoplasm, cell membrane, and extracellular space were about 10%, 5%, and 2%, respectively, as effective as nuclear 10 B

Quantum statistical model of nuclear multifragmentation in the canonical ensemble method

International Nuclear Information System (INIS)

Toneev, V.D.; Ploszajczak, M.; Parvant, A.S.; Toneev, V.D.; Parvant, A.S.

1999-01-01

A quantum statistical model of nuclear multifragmentation is proposed. The recurrence equation method used the canonical ensemble makes the model solvable and transparent to physical assumptions and allows to get results without involving the Monte Carlo technique. The model exhibits the first order phase transition. Quantum statistics effects are clearly seen on the microscopic level of occupation numbers but are almost washed out for global thermodynamic variables and the averaged observables studied. In the latter case, the recurrence relations for multiplicity distributions of both intermediate-mass and all fragments are derived and the specific changes in the shape of multiplicity distributions in the narrow region of the transition temperature is stressed. The temperature domain favorable to search for the HBT effect is noted. (authors)

Quantum statistical model of nuclear multifragmentation in the canonical ensemble method

Energy Technology Data Exchange (ETDEWEB)

Toneev, V.D.; Ploszajczak, M. [Grand Accelerateur National d' Ions Lourds (GANIL), 14 - Caen (France); Parvant, A.S. [Institute of Applied Physics, Moldova Academy of Sciences, MD Moldova (Ukraine); Parvant, A.S. [Joint Institute for Nuclear Research, Bogoliubov Lab. of Theoretical Physics, Dubna (Russian Federation)

1999-07-01

A quantum statistical model of nuclear multifragmentation is proposed. The recurrence equation method used the canonical ensemble makes the model solvable and transparent to physical assumptions and allows to get results without involving the Monte Carlo technique. The model exhibits the first order phase transition. Quantum statistics effects are clearly seen on the microscopic level of occupation numbers but are almost washed out for global thermodynamic variables and the averaged observables studied. In the latter case, the recurrence relations for multiplicity distributions of both intermediate-mass and all fragments are derived and the specific changes in the shape of multiplicity distributions in the narrow region of the transition temperature is stressed. The temperature domain favorable to search for the HBT effect is noted. (authors)

Measuring social interaction in music ensembles.

Science.gov (United States)

Volpe, Gualtiero; D'Ausilio, Alessandro; Badino, Leonardo; Camurri, Antonio; Fadiga, Luciano

2016-05-05

Music ensembles are an ideal test-bed for quantitative analysis of social interaction. Music is an inherently social activity, and music ensembles offer a broad variety of scenarios which are particularly suitable for investigation. Small ensembles, such as string quartets, are deemed a significant example of self-managed teams, where all musicians contribute equally to a task. In bigger ensembles, such as orchestras, the relationship between a leader (the conductor) and a group of followers (the musicians) clearly emerges. This paper presents an overview of recent research on social interaction in music ensembles with a particular focus on (i) studies from cognitive neuroscience; and (ii) studies adopting a computational approach for carrying out automatic quantitative analysis of ensemble music performances. © 2016 The Author(s).

Charged-particle thermonuclear reaction rates: IV. Comparison to previous work

International Nuclear Information System (INIS)

Iliadis, C.; Longland, R.; Champagne, A.E.; Coc, A.

2010-01-01

We compare our Monte Carlo reaction rates (see Paper II of this issue) to previous results that were obtained by using the classical method of computing thermonuclear reaction rates. For each reaction, the comparison is presented using two types of graphs: the first shows the change in reaction rate uncertainties, while the second displays our new results normalized to the previously recommended reaction rate. We find that the rates have changed significantly for almost all reactions considered here. The changes are caused by (i) our new Monte Carlo method of computing reaction rates (see Paper I of this issue), and (ii) newly available nuclear physics information (see Paper III of this issue).

Phase behaviour of heteronuclear dimers in three-dimensional systems-a Monte Carlo study

International Nuclear Information System (INIS)

Rzysko, W; Binder, K

2008-01-01

Monte Carlo simulation in the grand canonical ensemble, the histogram reweighting technique and finite size scaling are used to study the phase behaviour of dimers in three-dimensional systems. A single molecule is composed of two segments A and B, and the bond between them cannot be broken. The phase diagrams have been estimated for a set of model systems. Different structures formed by heteronuclear dimers have been found. The results show a great variety of vapour-liquid coexistence behaviour depending on the strength of the interactions between segments

Monte Carlo codes and Monte Carlo simulator program

International Nuclear Information System (INIS)

Higuchi, Kenji; Asai, Kiyoshi; Suganuma, Masayuki.

1990-03-01

Four typical Monte Carlo codes KENO-IV, MORSE, MCNP and VIM have been vectorized on VP-100 at Computing Center, JAERI. The problems in vector processing of Monte Carlo codes on vector processors have become clear through the work. As the result, it is recognized that these are difficulties to obtain good performance in vector processing of Monte Carlo codes. A Monte Carlo computing machine, which processes the Monte Carlo codes with high performances is being developed at our Computing Center since 1987. The concept of Monte Carlo computing machine and its performance have been investigated and estimated by using a software simulator. In this report the problems in vectorization of Monte Carlo codes, Monte Carlo pipelines proposed to mitigate these difficulties and the results of the performance estimation of the Monte Carlo computing machine by the simulator are described. (author)

Joys of Community Ensemble Playing: The Case of the Happy Roll Elastic Ensemble in Taiwan

Science.gov (United States)

Hsieh, Yuan-Mei; Kao, Kai-Chi

2012-01-01

The Happy Roll Elastic Ensemble (HREE) is a community music ensemble supported by Tainan Culture Centre in Taiwan. With enjoyment and friendship as its primary goals, it aims to facilitate the joys of ensemble playing and the spirit of social networking. This article highlights the key aspects of HREE's development in its first two years…

Ensemble Data Mining Methods

Science.gov (United States)

Oza, Nikunj C.

2004-01-01

Ensemble Data Mining Methods, also known as Committee Methods or Model Combiners, are machine learning methods that leverage the power of multiple models to achieve better prediction accuracy than any of the individual models could on their own. The basic goal when designing an ensemble is the same as when establishing a committee of people: each member of the committee should be as competent as possible, but the members should be complementary to one another. If the members are not complementary, Le., if they always agree, then the committee is unnecessary---any one member is sufficient. If the members are complementary, then when one or a few members make an error, the probability is high that the remaining members can correct this error. Research in ensemble methods has largely revolved around designing ensembles consisting of competent yet complementary models.

Gridded Calibration of Ensemble Wind Vector Forecasts Using Ensemble Model Output Statistics

Science.gov (United States)

Lazarus, S. M.; Holman, B. P.; Splitt, M. E.

2017-12-01

A computationally efficient method is developed that performs gridded post processing of ensemble wind vector forecasts. An expansive set of idealized WRF model simulations are generated to provide physically consistent high resolution winds over a coastal domain characterized by an intricate land / water mask. Ensemble model output statistics (EMOS) is used to calibrate the ensemble wind vector forecasts at observation locations. The local EMOS predictive parameters (mean and variance) are then spread throughout the grid utilizing flow-dependent statistical relationships extracted from the downscaled WRF winds. Using data withdrawal and 28 east central Florida stations, the method is applied to one year of 24 h wind forecasts from the Global Ensemble Forecast System (GEFS). Compared to the raw GEFS, the approach improves both the deterministic and probabilistic forecast skill. Analysis of multivariate rank histograms indicate the post processed forecasts are calibrated. Two downscaling case studies are presented, a quiescent easterly flow event and a frontal passage. Strengths and weaknesses of the approach are presented and discussed.

Ensembl 2002: accommodating comparative genomics.

Science.gov (United States)

Clamp, M; Andrews, D; Barker, D; Bevan, P; Cameron, G; Chen, Y; Clark, L; Cox, T; Cuff, J; Curwen, V; Down, T; Durbin, R; Eyras, E; Gilbert, J; Hammond, M; Hubbard, T; Kasprzyk, A; Keefe, D; Lehvaslaiho, H; Iyer, V; Melsopp, C; Mongin, E; Pettett, R; Potter, S; Rust, A; Schmidt, E; Searle, S; Slater, G; Smith, J; Spooner, W; Stabenau, A; Stalker, J; Stupka, E; Ureta-Vidal, A; Vastrik, I; Birney, E

2003-01-01

The Ensembl (http://www.ensembl.org/) database project provides a bioinformatics framework to organise biology around the sequences of large genomes. It is a comprehensive source of stable automatic annotation of human, mouse and other genome sequences, available as either an interactive web site or as flat files. Ensembl also integrates manually annotated gene structures from external sources where available. As well as being one of the leading sources of genome annotation, Ensembl is an open source software engineering project to develop a portable system able to handle very large genomes and associated requirements. These range from sequence analysis to data storage and visualisation and installations exist around the world in both companies and at academic sites. With both human and mouse genome sequences available and more vertebrate sequences to follow, many of the recent developments in Ensembl have focusing on developing automatic comparative genome analysis and visualisation.

The classicality and quantumness of a quantum ensemble

International Nuclear Information System (INIS)

Zhu Xuanmin; Pang Shengshi; Wu Shengjun; Liu Quanhui

2011-01-01

In this Letter, we investigate the classicality and quantumness of a quantum ensemble. We define a quantity called ensemble classicality based on classical cloning strategy (ECCC) to characterize how classical a quantum ensemble is. An ensemble of commuting states has a unit ECCC, while a general ensemble can have a ECCC less than 1. We also study how quantum an ensemble is by defining a related quantity called quantumness. We find that the classicality of an ensemble is closely related to how perfectly the ensemble can be cloned, and that the quantumness of the ensemble used in a quantum key distribution (QKD) protocol is exactly the attainable lower bound of the error rate in the sifted key. - Highlights: → A quantity is defined to characterize how classical a quantum ensemble is. → The classicality of an ensemble is closely related to the cloning performance. → Another quantity is also defined to investigate how quantum an ensemble is. → This quantity gives the lower bound of the error rate in a QKD protocol.

The semantic similarity ensemble

Directory of Open Access Journals (Sweden)

Andrea Ballatore

2013-12-01

Full Text Available Computational measures of semantic similarity between geographic terms provide valuable support across geographic information retrieval, data mining, and information integration. To date, a wide variety of approaches to geo-semantic similarity have been devised. A judgment of similarity is not intrinsically right or wrong, but obtains a certain degree of cognitive plausibility, depending on how closely it mimics human behavior. Thus selecting the most appropriate measure for a specific task is a significant challenge. To address this issue, we make an analogy between computational similarity measures and soliciting domain expert opinions, which incorporate a subjective set of beliefs, perceptions, hypotheses, and epistemic biases. Following this analogy, we define the semantic similarity ensemble (SSE as a composition of different similarity measures, acting as a panel of experts having to reach a decision on the semantic similarity of a set of geographic terms. The approach is evaluated in comparison to human judgments, and results indicate that an SSE performs better than the average of its parts. Although the best member tends to outperform the ensemble, all ensembles outperform the average performance of each ensemble's member. Hence, in contexts where the best measure is unknown, the ensemble provides a more cognitively plausible approach.

Quantum ensembles of quantum classifiers.

Science.gov (United States)

Schuld, Maria; Petruccione, Francesco

2018-02-09

Quantum machine learning witnesses an increasing amount of quantum algorithms for data-driven decision making, a problem with potential applications ranging from automated image recognition to medical diagnosis. Many of those algorithms are implementations of quantum classifiers, or models for the classification of data inputs with a quantum computer. Following the success of collective decision making with ensembles in classical machine learning, this paper introduces the concept of quantum ensembles of quantum classifiers. Creating the ensemble corresponds to a state preparation routine, after which the quantum classifiers are evaluated in parallel and their combined decision is accessed by a single-qubit measurement. This framework naturally allows for exponentially large ensembles in which - similar to Bayesian learning - the individual classifiers do not have to be trained. As an example, we analyse an exponentially large quantum ensemble in which each classifier is weighed according to its performance in classifying the training data, leading to new results for quantum as well as classical machine learning.

Musical ensembles in Ancient Mesapotamia

NARCIS (Netherlands)

Krispijn, T.J.H.; Dumbrill, R.; Finkel, I.

2010-01-01

Identification of musical instruments from ancient Mesopotamia by comparing musical ensembles attested in Sumerian and Akkadian texts with depicted ensembles. Lexicographical contributions to the Sumerian and Akkadian lexicon.

PSO-Ensemble Demo Application

DEFF Research Database (Denmark)

2004-01-01

Within the framework of the PSO-Ensemble project (FU2101) a demo application has been created. The application use ECMWF ensemble forecasts. Two instances of the application are running; one for Nysted Offshore and one for the total production (except Horns Rev) in the Eltra area. The output...

Quantum Monte Carlo studies in Hamiltonian lattice gauge theory

International Nuclear Information System (INIS)

Hamer, C.J.; Samaras, M.; Bursill, R.J.

2000-01-01

Full text: The application of Monte Carlo methods to the 'Hamiltonian' formulation of lattice gauge theory has been somewhat neglected, and lags at least ten years behind the classical Monte Carlo simulations of Euclidean lattice gauge theory. We have applied a Green's Function Monte Carlo algorithm to lattice Yang-Mills theories in the Hamiltonian formulation, combined with a 'forward-walking' technique to estimate expectation values and correlation functions. In this approach, one represents the wave function in configuration space by a discrete ensemble of random walkers, and application of the time development operator is simulated by a diffusion and branching process. The approach has been used to estimate the ground-state energy and Wilson loop values in the U(1) theory in (2+1)D, and the SU(3) Yang-Mills theory in (3+1)D. The finite-size scaling behaviour has been explored, and agrees with the predictions of effective Lagrangian theory, and weak-coupling expansions. Crude estimates of the string tension are derived, which agree with previous results at intermediate couplings; but more accurate results for larger loops will be required to establish scaling behaviour at weak couplings. A drawback to this method is that it is necessary to introduce a 'trial' or 'guiding wave function' to guide the walkers towards the most probable regions of configuration space, in order to achieve convergence and accuracy. The 'forward-walking' estimates should be independent of this guidance, but in fact for the SU(3) case they turn out to be sensitive to the choice of trial wave function. It would be preferable to use some sort of Metropolis algorithm instead to produce a correct distribution of walkers: this may point in the direction of a Path Integral Monte Carlo approach

Ensembles of novelty detection classifiers for structural health monitoring using guided waves

Science.gov (United States)

Dib, Gerges; Karpenko, Oleksii; Koricho, Ermias; Khomenko, Anton; Haq, Mahmoodul; Udpa, Lalita

2018-01-01

Guided wave structural health monitoring uses sparse sensor networks embedded in sophisticated structures for defect detection and characterization. The biggest challenge of those sensor networks is developing robust techniques for reliable damage detection under changing environmental and operating conditions (EOC). To address this challenge, we develop a novelty classifier for damage detection based on one class support vector machines. We identify appropriate features for damage detection and introduce a feature aggregation method which quadratically increases the number of available training observations. We adopt a two-level voting scheme by using an ensemble of classifiers and predictions. Each classifier is trained on a different segment of the guided wave signal, and each classifier makes an ensemble of predictions based on a single observation. Using this approach, the classifier can be trained using a small number of baseline signals. We study the performance using Monte-Carlo simulations of an analytical model and data from impact damage experiments on a glass fiber composite plate. We also demonstrate the classifier performance using two types of baseline signals: fixed and rolling baseline training set. The former requires prior knowledge of baseline signals from all EOC, while the latter does not and leverages the fact that EOC vary slowly over time and can be modeled as a Gaussian process.

Calculation of toroidal fusion reactor blankets by Monte Carlo

International Nuclear Information System (INIS)

Macdonald, J.L.; Cashwell, E.D.; Everett, C.J.

1977-01-01

A brief description of the calculational method is given. The code calculates energy deposition in toroidal geometry, but is a continuous energy Monte Carlo code, treating the reaction cross sections as well as the angular scattering distributions in great detail

Reaction mechanism and reaction coordinates from the viewpoint of energy flow

Energy Technology Data Exchange (ETDEWEB)

Li, Wenjin; Ma, Ao, E-mail: aoma@uic.edu [Department of Bioengineering, The University of Illinois at Chicago, 851 South Morgan Street, Chicago, Illinois 60607 (United States)

2016-03-21

Reaction coordinates are of central importance for correct understanding of reaction dynamics in complex systems, but their counter-intuitive nature made it a daunting challenge to identify them. Starting from an energetic view of a reaction process as stochastic energy flows biased towards preferred channels, which we deemed the reaction coordinates, we developed a rigorous scheme for decomposing energy changes of a system, both potential and kinetic, into pairwise components. The pairwise energy flows between different coordinates provide a concrete statistical mechanical language for depicting reaction mechanisms. Application of this scheme to the C{sub 7eq} → C{sub 7ax} transition of the alanine dipeptide in vacuum revealed novel and intriguing mechanisms that eluded previous investigations of this well studied prototype system for biomolecular conformational dynamics. Using a cost function developed from the energy decomposition components by proper averaging over the transition path ensemble, we were able to identify signatures of the reaction coordinates of this system without requiring any input from human intuition.

Reaction mechanism and reaction coordinates from the viewpoint of energy flow

International Nuclear Information System (INIS)

Li, Wenjin; Ma, Ao

2016-01-01

Reaction coordinates are of central importance for correct understanding of reaction dynamics in complex systems, but their counter-intuitive nature made it a daunting challenge to identify them. Starting from an energetic view of a reaction process as stochastic energy flows biased towards preferred channels, which we deemed the reaction coordinates, we developed a rigorous scheme for decomposing energy changes of a system, both potential and kinetic, into pairwise components. The pairwise energy flows between different coordinates provide a concrete statistical mechanical language for depicting reaction mechanisms. Application of this scheme to the C 7eq → C 7ax transition of the alanine dipeptide in vacuum revealed novel and intriguing mechanisms that eluded previous investigations of this well studied prototype system for biomolecular conformational dynamics. Using a cost function developed from the energy decomposition components by proper averaging over the transition path ensemble, we were able to identify signatures of the reaction coordinates of this system without requiring any input from human intuition.

Monte Carlo and Quasi-Monte Carlo Sampling

CERN Document Server

Lemieux, Christiane

2009-01-01

Presents essential tools for using quasi-Monte Carlo sampling in practice. This book focuses on issues related to Monte Carlo methods - uniform and non-uniform random number generation, variance reduction techniques. It covers several aspects of quasi-Monte Carlo methods.

HEXANN-EVALU - a Monte Carlo program system for pressure vessel neutron irradiation calculation

International Nuclear Information System (INIS)

Lux, Ivan

1983-08-01

The Monte Carlo program HEXANN and the evaluation program EVALU are intended to calculate Monte Carlo estimates of reaction rates and currents in segments of concentric angular regions around a hexagonal reactor-core region. The report describes the theoretical basis, structure and activity of the programs. Input data preparation guides and a sample problem are also included. Theoretical considerations as well as numerical experimental results suggest the user a nearly optimum way of making use of the Monte Carlo efficiency increasing options included in the program

Ensemble-based Kalman Filters in Strongly Nonlinear Dynamics

Institute of Scientific and Technical Information of China (English)

Zhaoxia PU; Joshua HACKER

2009-01-01

This study examines the effectiveness of ensemble Kalman filters in data assimilation with the strongly nonlinear dynamics of the Lorenz-63 model, and in particular their use in predicting the regime transition that occurs when the model jumps from one basin of attraction to the other. Four configurations of the ensemble-based Kalman filtering data assimilation techniques, including the ensemble Kalman filter, ensemble adjustment Kalman filter, ensemble square root filter and ensemble transform Kalman filter, are evaluated with their ability in predicting the regime transition (also called phase transition) and also are compared in terms of their sensitivity to both observational and sampling errors. The sensitivity of each ensemble-based filter to the size of the ensemble is also examined.

Monthly ENSO Forecast Skill and Lagged Ensemble Size

Science.gov (United States)

Trenary, L.; DelSole, T.; Tippett, M. K.; Pegion, K.

2018-04-01

The mean square error (MSE) of a lagged ensemble of monthly forecasts of the Niño 3.4 index from the Climate Forecast System (CFSv2) is examined with respect to ensemble size and configuration. Although the real-time forecast is initialized 4 times per day, it is possible to infer the MSE for arbitrary initialization frequency and for burst ensembles by fitting error covariances to a parametric model and then extrapolating to arbitrary ensemble size and initialization frequency. Applying this method to real-time forecasts, we find that the MSE consistently reaches a minimum for a lagged ensemble size between one and eight days, when four initializations per day are included. This ensemble size is consistent with the 8-10 day lagged ensemble configuration used operationally. Interestingly, the skill of both ensemble configurations is close to the estimated skill of the infinite ensemble. The skill of the weighted, lagged, and burst ensembles are found to be comparable. Certain unphysical features of the estimated error growth were tracked down to problems with the climatology and data discontinuities.

Visualizing uncertainties in a storm surge ensemble data assimilation and forecasting system

KAUST Repository

Hollt, Thomas

2015-01-15

We present a novel integrated visualization system that enables the interactive visual analysis of ensemble simulations and estimates of the sea surface height and other model variables that are used for storm surge prediction. Coastal inundation, caused by hurricanes and tropical storms, poses large risks for today\\'s societies. High-fidelity numerical models of water levels driven by hurricane-force winds are required to predict these events, posing a challenging computational problem, and even though computational models continue to improve, uncertainties in storm surge forecasts are inevitable. Today, this uncertainty is often exposed to the user by running the simulation many times with different parameters or inputs following a Monte-Carlo framework in which uncertainties are represented as stochastic quantities. This results in multidimensional, multivariate and multivalued data, so-called ensemble data. While the resulting datasets are very comprehensive, they are also huge in size and thus hard to visualize and interpret. In this paper, we tackle this problem by means of an interactive and integrated visual analysis system. By harnessing the power of modern graphics processing units for visualization as well as computation, our system allows the user to browse through the simulation ensembles in real time, view specific parameter settings or simulation models and move between different spatial and temporal regions without delay. In addition, our system provides advanced visualizations to highlight the uncertainty or show the complete distribution of the simulations at user-defined positions over the complete time series of the prediction. We highlight the benefits of our system by presenting its application in a real-world scenario using a simulation of Hurricane Ike.

Statistical formulation of gravitational radiation reaction

International Nuclear Information System (INIS)

Schutz, B.F.

1980-01-01

A new formulation of the radiation-reaction problem is proposed, which is simpler than alternatives which have been used before. The new approach is based on the initial-value problem, uses approximations which need be uniformly valid only in compact regions of space-time, and makes no time-asymmetric assumptions (no a priori introduction of retarded potentials or outgoing-wave asymptotic conditions). It defines radiation reaction to be the expected evolution of a source obtained by averaging over a statistical ensemble of initial conditions. The ensemble is chosen to reflect one's complete lack of information (in real systems) about the initial data for the radiation field. The approach is applied to the simple case of a weak-field, slow-motion source in general relativity, where it yields the usual expressions for radiation reaction when the gauge is chosen properly. There is a discussion of gauge freedom, and another of the necessity of taking into account reaction corrections to the particle-conservation equation. The analogy with the second law of thermodynamics is very close, and suggests that the electromagnetic and thermodynamic arrows of time are the same. Because the formulation is based on the usual initial-value problem, it has no spurious ''runaway'' solutions

Long range order and hydrogen bonding in liquid methanol: A Monte Carlo simulation

Energy Technology Data Exchange (ETDEWEB)

Shilov, I.Y.; Rode, B.M. [Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck (Austria); Durov, V.A. [Department of Physical Chemistry, Faculty of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation)

1999-02-01

A Monte Carlo simulation of liquid methanol was performed in NVT ensemble at 298 K using a cubic simulation box containing 500 molecules. Long-range correlations in the liquid are discussed on the basis of site-site radial distribution functions. Hydrogen bonding and topological structure of the methanol aggregates were evaluated in detail, namely the number of linked molecules, formation of branches and cyclic structures. The necessity of larger simulation boxes for a full structural description and thermodynamic characterization of hydrogen-bonded liquids is clearly established by the results. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

New technique for ensemble dressing combining Multimodel SuperEnsemble and precipitation PDF

Science.gov (United States)

Cane, D.; Milelli, M.

2009-09-01

The Multimodel SuperEnsemble technique (Krishnamurti et al., Science 285, 1548-1550, 1999) is a postprocessing method for the estimation of weather forecast parameters reducing direct model output errors. It differs from other ensemble analysis techniques by the use of an adequate weighting of the input forecast models to obtain a combined estimation of meteorological parameters. Weights are calculated by least-square minimization of the difference between the model and the observed field during a so-called training period. Although it can be applied successfully on the continuous parameters like temperature, humidity, wind speed and mean sea level pressure (Cane and Milelli, Meteorologische Zeitschrift, 15, 2, 2006), the Multimodel SuperEnsemble gives good results also when applied on the precipitation, a parameter quite difficult to handle with standard post-processing methods. Here we present our methodology for the Multimodel precipitation forecasts applied on a wide spectrum of results over Piemonte very dense non-GTS weather station network. We will focus particularly on an accurate statistical method for bias correction and on the ensemble dressing in agreement with the observed precipitation forecast-conditioned PDF. Acknowledgement: this work is supported by the Italian Civil Defence Department.

Summing Feynman graphs by Monte Carlo: Planar φ3-theory and dynamically triangulated random surfaces

International Nuclear Information System (INIS)

Boulatov, D.V.

1988-01-01

New combinatorial identities are suggested relating the ratio of (n-1)th and nth orders of (planar) perturbation expansion for any quantity to some average over the ensemble of all planar graphs of the nth order. These identities are used for Monte Carlo calculation of critical exponents γ str (string susceptibility) in planar φ 3 -theory and in the dynamically triangulated random surface (DTRS) model near the convergence circle for various dimensions. In the solvable case D=1 the exact critical properties of the theory are reproduced numerically. (orig.)

Methods for Monte Carlo simulations of biomacromolecules.

Science.gov (United States)

Vitalis, Andreas; Pappu, Rohit V

2009-01-01

The state-of-the-art for Monte Carlo (MC) simulations of biomacromolecules is reviewed. Available methodologies for sampling conformational equilibria and associations of biomacromolecules in the canonical ensemble, given a continuum description of the solvent environment, are reviewed. Detailed sections are provided dealing with the choice of degrees of freedom, the efficiencies of MC algorithms and algorithmic peculiarities, as well as the optimization of simple movesets. The issue of introducing correlations into elementary MC moves, and the applicability of such methods to simulations of biomacromolecules is discussed. A brief discussion of multicanonical methods and an overview of recent simulation work highlighting the potential of MC methods are also provided. It is argued that MC simulations, while underutilized biomacromolecular simulation community, hold promise for simulations of complex systems and phenomena that span multiple length scales, especially when used in conjunction with implicit solvation models or other coarse graining strategies.

Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions

Energy Technology Data Exchange (ETDEWEB)

McGrath, M; Siepmann, J I; Kuo, I W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M

2004-12-02

A series of first principles Monte Carlo simulations in the isobaric-isothermal ensemble were carried out for liquid water at ambient conditions (T = 298 K and p = 1 atm). The Becke-Lee-Yang-Parr (BLYP) exchange and correlation energy functionals and norm-conserving Goedecker-Teter-Hutter (GTH) pseudopotentials were employed with the CP2K simulation package to examine systems consisting of 64 water molecules. The fluctuations in the system volume encountered in simulations in the isobaric-isothermal ensemble requires a reconsideration of the suitability of the typical charge density cutoff and the regular grid generation method previously used for the computation of the electrostatic energy in first principles simulations in the microcanonical or canonical ensembles. In particular, it is noted that a much higher cutoff is needed and that the most computationally efficient method of creating grids can result in poor simulations. Analysis of the simulation trajectories using a very large charge density cutoff at 1200 Ry and four different grid generation methods point to a substantially underestimated liquid density of about 0.85 g/cm{sup 3} resulting in a somewhat understructured liquid (with a value of about 2.7 for the height of the first peak in the oxygen/oxygen radial distribution function) for BLYP-GTH water at ambient conditions.

Enabling grand-canonical Monte Carlo: extending the flexibility of GROMACS through the GromPy python interface module.

Science.gov (United States)

Pool, René; Heringa, Jaap; Hoefling, Martin; Schulz, Roland; Smith, Jeremy C; Feenstra, K Anton

2012-05-05

We report on a python interface to the GROMACS molecular simulation package, GromPy (available at https://github.com/GromPy). This application programming interface (API) uses the ctypes python module that allows function calls to shared libraries, for example, written in C. To the best of our knowledge, this is the first reported interface to the GROMACS library that uses direct library calls. GromPy can be used for extending the current GROMACS simulation and analysis modes. In this work, we demonstrate that the interface enables hybrid Monte-Carlo/molecular dynamics (MD) simulations in the grand-canonical ensemble, a simulation mode that is currently not implemented in GROMACS. For this application, the interplay between GromPy and GROMACS requires only minor modifications of the GROMACS source code, not affecting the operation, efficiency, and performance of the GROMACS applications. We validate the grand-canonical application against MD in the canonical ensemble by comparison of equations of state. The results of the grand-canonical simulations are in complete agreement with MD in the canonical ensemble. The python overhead of the grand-canonical scheme is only minimal. Copyright © 2012 Wiley Periodicals, Inc.

Thermal and non-thermal lattice gas models for a dimer-trimer surface catalytic reaction: a Monte-Carlo simulation study

International Nuclear Information System (INIS)

Iqbal, K.; Khand, P.A.

2012-01-01

The kinetics of an irreversible dimer-trimer reaction of the type 2 A/sub 3/ +3 B/sub 2/ -- 6 AB by considering the precursor motion of the dimer (B/sub 2) on a square, as well as on a hexagonal surface, by using a Monte Carlo simulation have been studied. When the movement of precursors is limited to the first nearest neighborhood, the model gives reactive window widths of the order of 0.22 and 0.29 for the square and the hexagonal lattices, respectively, which are quite large compared to those predicted by the LH model. In our model, the reactive window width for a square lattice increases significantly as compared to that for the LH models of the same system on square and hexagonal lattices. The width of the reactive region increases when the precursor motion is extended to the second and the third nearest neighborhood. The continuous transition disappears when the precursor motion is extended to the third nearest neighborhood. The diffusion of B atoms does not change the situation qualitatively for both the precursor and the LH models. However, desorption of the dimer changes the situation significantly; i.e., the width of the reactive window shows an exponential growth with respect to the desorption probability of the dimer for both the precursor and the LH models. In our opinion, the inclusion of precursors in the LH model of the dimer-trimer reactions leads to a better and more realistic description of the heterogeneous catalytic reactions. Consequently, further numerical and theoretical activity in this field will be very useful for understanding complex heterogeneous reactions. (orig./A.B.)

A Theoretical Analysis of Why Hybrid Ensembles Work

Directory of Open Access Journals (Sweden)

Kuo-Wei Hsu

2017-01-01

Full Text Available Inspired by the group decision making process, ensembles or combinations of classifiers have been found favorable in a wide variety of application domains. Some researchers propose to use the mixture of two different types of classification algorithms to create a hybrid ensemble. Why does such an ensemble work? The question remains. Following the concept of diversity, which is one of the fundamental elements of the success of ensembles, we conduct a theoretical analysis of why hybrid ensembles work, connecting using different algorithms to accuracy gain. We also conduct experiments on classification performance of hybrid ensembles of classifiers created by decision tree and naïve Bayes classification algorithms, each of which is a top data mining algorithm and often used to create non-hybrid ensembles. Therefore, through this paper, we provide a complement to the theoretical foundation of creating and using hybrid ensembles.

Primary study of Monte Carlo simulation on CdZnTe nuclear detector

International Nuclear Information System (INIS)

Ren Shaojun; Sang Wenbin; Jin Wei; Li Wanwan; Zhang Qi; Min Jiahua

2004-01-01

The Monte Carlo simulation software is developed based on the operating principle of CdZnTe detector, the randomicity of γ ray reaction in the detector and the statistic rule of the amount of electron-hole pairs produced. First, the reaction depth of photons is calculated based on the disintegration rule. Secondly, the reaction section of every reaction is estimated and the reaction probability of the three atoms in CZT and the probability of every reaction of every atom are calculated. Based on these probabilities, the category of atoms and the type of reactions of a photon reacting with the detector are determined and the amount of electron-hole pairs produced by the photon is obtained. From the reaction depth and the amount of electron-hole pairs produced, the amount of charge collected can be calculated. The response energy spectra of γ ray in the CdZnTe detector are simulated by using the Monte Carlo software developed. The simulation results are well comparable with the data of the real CdZnTe devices. In addition, the ideal thickness of the device, which is of maximum detecting efficiency, is also obtained based on the analysis over the relationship between the thickness and the efficiency, assuming the device to be under the radiation of 57 Co source

Effect of land model ensemble versus coupled model ensemble on the simulation of precipitation climatology and variability

Science.gov (United States)

Wei, Jiangfeng; Dirmeyer, Paul A.; Yang, Zong-Liang; Chen, Haishan

2017-10-01

Through a series of model simulations with an atmospheric general circulation model coupled to three different land surface models, this study investigates the impacts of land model ensembles and coupled model ensemble on precipitation simulation. It is found that coupling an ensemble of land models to an atmospheric model has a very minor impact on the improvement of precipitation climatology and variability, but a simple ensemble average of the precipitation from three individually coupled land-atmosphere models produces better results, especially for precipitation variability. The generally weak impact of land processes on precipitation should be the main reason that the land model ensembles do not improve precipitation simulation. However, if there are big biases in the land surface model or land surface data set, correcting them could improve the simulated climate, especially for well-constrained regional climate simulations.

An algorithm for three-dimensional Monte-Carlo simulation of charge distribution at biofunctionalized surfaces

KAUST Repository

Bulyha, Alena

2011-01-01

In this work, a Monte-Carlo algorithm in the constant-voltage ensemble for the calculation of 3d charge concentrations at charged surfaces functionalized with biomolecules is presented. The motivation for this work is the theoretical understanding of biofunctionalized surfaces in nanowire field-effect biosensors (BioFETs). This work provides the simulation capability for the boundary layer that is crucial in the detection mechanism of these sensors; slight changes in the charge concentration in the boundary layer upon binding of analyte molecules modulate the conductance of nanowire transducers. The simulation of biofunctionalized surfaces poses special requirements on the Monte-Carlo simulations and these are addressed by the algorithm. The constant-voltage ensemble enables us to include the right boundary conditions; the dna strands can be rotated with respect to the surface; and several molecules can be placed in a single simulation box to achieve good statistics in the case of low ionic concentrations relevant in experiments. Simulation results are presented for the leading example of surfaces functionalized with pna and with single- and double-stranded dna in a sodium-chloride electrolyte. These quantitative results make it possible to quantify the screening of the biomolecule charge due to the counter-ions around the biomolecules and the electrical double layer. The resulting concentration profiles show a three-layer structure and non-trivial interactions between the electric double layer and the counter-ions. The numerical results are also important as a reference for the development of simpler screening models. © 2011 The Royal Society of Chemistry.

An ensemble approach to predicting the impact of vaccination on rotavirus disease in Niger.

Science.gov (United States)

Park, Jaewoo; Goldstein, Joshua; Haran, Murali; Ferrari, Matthew

2017-10-13

Recently developed vaccines provide a new way of controlling rotavirus in sub-Saharan Africa. Models for the transmission dynamics of rotavirus are critical both for estimating current burden from imperfect surveillance and for assessing potential effects of vaccine intervention strategies. We examine rotavirus infection in the Maradi area in southern Niger using hospital surveillance data provided by Epicentre collected over two years. Additionally, a cluster survey of households in the region allows us to estimate the proportion of children with diarrhea who consulted at a health structure. Model fit and future projections are necessarily particular to a given model; thus, where there are competing models for the underlying epidemiology an ensemble approach can account for that uncertainty. We compare our results across several variants of Susceptible-Infectious-Recovered (SIR) compartmental models to quantify the impact of modeling assumptions on our estimates. Model-specific parameters are estimated by Bayesian inference using Markov chain Monte Carlo. We then use Bayesian model averaging to generate ensemble estimates of the current dynamics, including estimates of R 0 , the burden of infection in the region, as well as the impact of vaccination on both the short-term dynamics and the long-term reduction of rotavirus incidence under varying levels of coverage. The ensemble of models predicts that the current burden of severe rotavirus disease is 2.6-3.7% of the population each year and that a 2-dose vaccine schedule achieving 70% coverage could reduce burden by 39-42%. Copyright © 2017. Published by Elsevier Ltd.

New concept of statistical ensembles

International Nuclear Information System (INIS)

Gorenstein, M.I.

2009-01-01

An extension of the standard concept of the statistical ensembles is suggested. Namely, the statistical ensembles with extensive quantities fluctuating according to an externally given distribution is introduced. Applications in the statistical models of multiple hadron production in high energy physics are discussed.

A class of energy-based ensembles in Tsallis statistics

International Nuclear Information System (INIS)

Chandrashekar, R; Naina Mohammed, S S

2011-01-01

A comprehensive investigation is carried out on the class of energy-based ensembles. The eight ensembles are divided into two main classes. In the isothermal class of ensembles the individual members are at the same temperature. A unified framework is evolved to describe the four isothermal ensembles using the currently accepted third constraint formalism. The isothermal–isobaric, grand canonical and generalized ensembles are illustrated through a study of the classical nonrelativistic and extreme relativistic ideal gas models. An exact calculation is possible only in the case of the isothermal–isobaric ensemble. The study of the ideal gas models in the grand canonical and the generalized ensembles has been carried out using a perturbative procedure with the nonextensivity parameter (1 − q) as the expansion parameter. Though all the thermodynamic quantities have been computed up to a particular order in (1 − q) the procedure can be extended up to any arbitrary order in the expansion parameter. In the adiabatic class of ensembles the individual members of the ensemble have the same value of the heat function and a unified formulation to described all four ensembles is given. The nonrelativistic and the extreme relativistic ideal gases are studied in the isoenthalpic–isobaric ensemble, the adiabatic ensemble with number fluctuations and the adiabatic ensemble with number and particle fluctuations

The Ensembl genome database project.

Science.gov (United States)

Hubbard, T; Barker, D; Birney, E; Cameron, G; Chen, Y; Clark, L; Cox, T; Cuff, J; Curwen, V; Down, T; Durbin, R; Eyras, E; Gilbert, J; Hammond, M; Huminiecki, L; Kasprzyk, A; Lehvaslaiho, H; Lijnzaad, P; Melsopp, C; Mongin, E; Pettett, R; Pocock, M; Potter, S; Rust, A; Schmidt, E; Searle, S; Slater, G; Smith, J; Spooner, W; Stabenau, A; Stalker, J; Stupka, E; Ureta-Vidal, A; Vastrik, I; Clamp, M

2002-01-01

The Ensembl (http://www.ensembl.org/) database project provides a bioinformatics framework to organise biology around the sequences of large genomes. It is a comprehensive source of stable automatic annotation of the human genome sequence, with confirmed gene predictions that have been integrated with external data sources, and is available as either an interactive web site or as flat files. It is also an open source software engineering project to develop a portable system able to handle very large genomes and associated requirements from sequence analysis to data storage and visualisation. The Ensembl site is one of the leading sources of human genome sequence annotation and provided much of the analysis for publication by the international human genome project of the draft genome. The Ensembl system is being installed around the world in both companies and academic sites on machines ranging from supercomputers to laptops.

Advanced Atmospheric Ensemble Modeling Techniques

Energy Technology Data Exchange (ETDEWEB)

Buckley, R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Chiswell, S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Kurzeja, R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Maze, G. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Viner, B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Werth, D. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2017-09-29

Ensemble modeling (EM), the creation of multiple atmospheric simulations for a given time period, has become an essential tool for characterizing uncertainties in model predictions. We explore two novel ensemble modeling techniques: (1) perturbation of model parameters (Adaptive Programming, AP), and (2) data assimilation (Ensemble Kalman Filter, EnKF). The current research is an extension to work from last year and examines transport on a small spatial scale (<100 km) in complex terrain, for more rigorous testing of the ensemble technique. Two different release cases were studied, a coastal release (SF6) and an inland release (Freon) which consisted of two release times. Observations of tracer concentration and meteorology are used to judge the ensemble results. In addition, adaptive grid techniques have been developed to reduce required computing resources for transport calculations. Using a 20- member ensemble, the standard approach generated downwind transport that was quantitatively good for both releases; however, the EnKF method produced additional improvement for the coastal release where the spatial and temporal differences due to interior valley heating lead to the inland movement of the plume. The AP technique showed improvements for both release cases, with more improvement shown in the inland release. This research demonstrated that transport accuracy can be improved when models are adapted to a particular location/time or when important local data is assimilated into the simulation and enhances SRNL’s capability in atmospheric transport modeling in support of its current customer base and local site missions, as well as our ability to attract new customers within the intelligence community.

Layered Ensemble Architecture for Time Series Forecasting.

Science.gov (United States)

Rahman, Md Mustafizur; Islam, Md Monirul; Murase, Kazuyuki; Yao, Xin

2016-01-01

Time series forecasting (TSF) has been widely used in many application areas such as science, engineering, and finance. The phenomena generating time series are usually unknown and information available for forecasting is only limited to the past values of the series. It is, therefore, necessary to use an appropriate number of past values, termed lag, for forecasting. This paper proposes a layered ensemble architecture (LEA) for TSF problems. Our LEA consists of two layers, each of which uses an ensemble of multilayer perceptron (MLP) networks. While the first ensemble layer tries to find an appropriate lag, the second ensemble layer employs the obtained lag for forecasting. Unlike most previous work on TSF, the proposed architecture considers both accuracy and diversity of the individual networks in constructing an ensemble. LEA trains different networks in the ensemble by using different training sets with an aim of maintaining diversity among the networks. However, it uses the appropriate lag and combines the best trained networks to construct the ensemble. This indicates LEAs emphasis on accuracy of the networks. The proposed architecture has been tested extensively on time series data of neural network (NN)3 and NN5 competitions. It has also been tested on several standard benchmark time series data. In terms of forecasting accuracy, our experimental results have revealed clearly that LEA is better than other ensemble and nonensemble methods.

Neutron Production in Spallation Reactions of 0.9 and 1.5 GeV Protons on a Thick Lead Target. Comparison between Experimental Data and Monte-Carlo Simulations

CERN Document Server

Krasa, A; Bradnova, V; Caloun, P; Chultem, D; Henzl, V; Henzlová, D; Kalinnikov, V G; Krivopustov, M I; Krízek, F; Kugler, A; Majerle, M; Solnyshkin, A A; Stegailov, V I; Tsoupko-Sitnikov, V M; Tumendelger, T; Vasilev, S I; Wagner, V; Nuclear Physics Institute of Academy of Sciences of Czech Republic, Rez, Czech Republic

2005-01-01

This paper reports on two experiments performed at the Synchrophasotron/Nuclotron accelerator complex at JINR. Relativistic protons with energies 885 MeV and 1.5 GeV hit a massive cylindrical lead target. The spatial and energetic distributions of the neutron field produced by the spallation reactions were measured by the activation of Al, Au, Bi, Co, and Cu foils placed on the surface of the target and close to it. The yields of the radioactive nuclei produced by threshold reactions in these foils were determined by the analyses of their $\\gamma$ spectra. The comparison with Monte-Carlo based simulations was performed both with the LAHET+MCNP code and the MCNPX code.

Neutron production in spallation reactions of 0.9 and 1.5 GeV protons on a thick lead target. Comparison between experimental data and Monte-Carlo simulations

International Nuclear Information System (INIS)

Krasa, A.; Krizek, F.; Wagner, V.; Kugler, A.; Henzl, V.; Henzlova, D.; Majerle, M.; Adam, J.; Caloun, P.; Bradnova, V.; Chultem, D.; Kalinnikov, V.G.; Krivopustov, M.I.; Solnyshkin, A.A.; Stegajlov, V.I.; Tsupko-Sitnikov, V.M.; Tumehndehlgehr, Ts.; Vasil'ev, S.I.

2005-01-01

This paper reports on two experiments performed at the Synchrophasotron/Nuclotron accelerator complex at JINR. Relativistic protons with energies 885 MeV and 1.5 GeV hit a massive cylindrical lead target. The spatial and energetic distributions of the neutron field produced by the spallation reactions were measured by the activation of Al, Au, Bi, Co, and Cu foils placed on the surface of the target and close to it. The yields of the radioactive nuclei produced by threshold reactions in these foils were determined by the analyses of their γ spectra. The comparison with Monte-Carlo based simulations was performed both with the LAHET+MCNP code and the MCNPX code

Rotationally invariant family of Levy-like random matrix ensembles

International Nuclear Information System (INIS)

Choi, Jinmyung; Muttalib, K A

2009-01-01

We introduce a family of rotationally invariant random matrix ensembles characterized by a parameter λ. While λ = 1 corresponds to well-known critical ensembles, we show that λ ≠ 1 describes 'Levy-like' ensembles, characterized by power-law eigenvalue densities. For λ > 1 the density is bounded, as in Gaussian ensembles, but λ < 1 describes ensembles characterized by densities with long tails. In particular, the model allows us to evaluate, in terms of a novel family of orthogonal polynomials, the eigenvalue correlations for Levy-like ensembles. These correlations differ qualitatively from those in either the Gaussian or the critical ensembles. (fast track communication)

Diversity in random subspacing ensembles

NARCIS (Netherlands)

Tsymbal, A.; Pechenizkiy, M.; Cunningham, P.; Kambayashi, Y.; Mohania, M.K.; Wöß, W.

2004-01-01

Ensembles of learnt models constitute one of the main current directions in machine learning and data mining. It was shown experimentally and theoretically that in order for an ensemble to be effective, it should consist of classifiers having diversity in their predictions. A number of ways are

Monte Carlo Methods in ICF (LIRPP Vol. 13)

Science.gov (United States)

Zimmerman, George B.

2016-10-01

Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ions and electrons in Inertial Confinement Fusion targets are described and analyzed. The Implicit Monte Carlo method of x-ray transport handles symmetry within indirect drive ICF hohlraums well, but can be improved SOX in efficiency by angular biasing the x-rays towards the fuel capsule. Accurate simulation of thermonuclear burn and burn diagnostics involves detailed particle source spectra, charged particle ranges, inflight reaction kinematics, corrections for bulk and thermal Doppler effects and variance reduction to obtain adequate statistics for rare events. It is found that the effects of angular Coulomb scattering must be included in models of charged particle transport through heterogeneous materials.

Squeezing of Collective Excitations in Spin Ensembles

DEFF Research Database (Denmark)

Kraglund Andersen, Christian; Mølmer, Klaus

2012-01-01

We analyse the possibility to create two-mode spin squeezed states of two separate spin ensembles by inverting the spins in one ensemble and allowing spin exchange between the ensembles via a near resonant cavity field. We investigate the dynamics of the system using a combination of numerical an...

AUC-Maximizing Ensembles through Metalearning.

Science.gov (United States)

LeDell, Erin; van der Laan, Mark J; Petersen, Maya

2016-05-01

Area Under the ROC Curve (AUC) is often used to measure the performance of an estimator in binary classification problems. An AUC-maximizing classifier can have significant advantages in cases where ranking correctness is valued or if the outcome is rare. In a Super Learner ensemble, maximization of the AUC can be achieved by the use of an AUC-maximining metalearning algorithm. We discuss an implementation of an AUC-maximization technique that is formulated as a nonlinear optimization problem. We also evaluate the effectiveness of a large number of different nonlinear optimization algorithms to maximize the cross-validated AUC of the ensemble fit. The results provide evidence that AUC-maximizing metalearners can, and often do, out-perform non-AUC-maximizing metalearning methods, with respect to ensemble AUC. The results also demonstrate that as the level of imbalance in the training data increases, the Super Learner ensemble outperforms the top base algorithm by a larger degree.

Urban runoff forecasting with ensemble weather predictions

DEFF Research Database (Denmark)

Pedersen, Jonas Wied; Courdent, Vianney Augustin Thomas; Vezzaro, Luca

This research shows how ensemble weather forecasts can be used to generate urban runoff forecasts up to 53 hours into the future. The results highlight systematic differences between ensemble members that needs to be accounted for when these forecasts are used in practice.......This research shows how ensemble weather forecasts can be used to generate urban runoff forecasts up to 53 hours into the future. The results highlight systematic differences between ensemble members that needs to be accounted for when these forecasts are used in practice....

Ensemble Kalman filter for the reconstruction of the Earth's mantle circulation

Science.gov (United States)

Bocher, Marie; Fournier, Alexandre; Coltice, Nicolas

2018-02-01

Recent advances in mantle convection modeling led to the release of a new generation of convection codes, able to self-consistently generate plate-like tectonics at their surface. Those models physically link mantle dynamics to surface tectonics. Combined with plate tectonic reconstructions, they have the potential to produce a new generation of mantle circulation models that use data assimilation methods and where uncertainties in plate tectonic reconstructions are taken into account. We provided a proof of this concept by applying a suboptimal Kalman filter to the reconstruction of mantle circulation (Bocher et al., 2016). Here, we propose to go one step further and apply the ensemble Kalman filter (EnKF) to this problem. The EnKF is a sequential Monte Carlo method particularly adapted to solve high-dimensional data assimilation problems with nonlinear dynamics. We tested the EnKF using synthetic observations consisting of surface velocity and heat flow measurements on a 2-D-spherical annulus model and compared it with the method developed previously. The EnKF performs on average better and is more stable than the former method. Less than 300 ensemble members are sufficient to reconstruct an evolution. We use covariance adaptive inflation and localization to correct for sampling errors. We show that the EnKF results are robust over a wide range of covariance localization parameters. The reconstruction is associated with an estimation of the error, and provides valuable information on where the reconstruction is to be trusted or not.

Bayesian ensemble refinement by replica simulations and reweighting

Science.gov (United States)

Hummer, Gerhard; Köfinger, Jürgen

2015-12-01

We describe different Bayesian ensemble refinement methods, examine their interrelation, and discuss their practical application. With ensemble refinement, the properties of dynamic and partially disordered (bio)molecular structures can be characterized by integrating a wide range of experimental data, including measurements of ensemble-averaged observables. We start from a Bayesian formulation in which the posterior is a functional that ranks different configuration space distributions. By maximizing this posterior, we derive an optimal Bayesian ensemble distribution. For discrete configurations, this optimal distribution is identical to that obtained by the maximum entropy "ensemble refinement of SAXS" (EROS) formulation. Bayesian replica ensemble refinement enhances the sampling of relevant configurations by imposing restraints on averages of observables in coupled replica molecular dynamics simulations. We show that the strength of the restraints should scale linearly with the number of replicas to ensure convergence to the optimal Bayesian result in the limit of infinitely many replicas. In the "Bayesian inference of ensembles" method, we combine the replica and EROS approaches to accelerate the convergence. An adaptive algorithm can be used to sample directly from the optimal ensemble, without replicas. We discuss the incorporation of single-molecule measurements and dynamic observables such as relaxation parameters. The theoretical analysis of different Bayesian ensemble refinement approaches provides a basis for practical applications and a starting point for further investigations.

Protein folding simulations by generalized-ensemble algorithms.

Science.gov (United States)

Yoda, Takao; Sugita, Yuji; Okamoto, Yuko

2014-01-01

In the protein folding problem, conventional simulations in physical statistical mechanical ensembles, such as the canonical ensemble with fixed temperature, face a great difficulty. This is because there exist a huge number of local-minimum-energy states in the system and the conventional simulations tend to get trapped in these states, giving wrong results. Generalized-ensemble algorithms are based on artificial unphysical ensembles and overcome the above difficulty by performing random walks in potential energy, volume, and other physical quantities or their corresponding conjugate parameters such as temperature, pressure, etc. The advantage of generalized-ensemble simulations lies in the fact that they not only avoid getting trapped in states of energy local minima but also allows the calculations of physical quantities as functions of temperature or other parameters from a single simulation run. In this article we review the generalized-ensemble algorithms. Four examples, multicanonical algorithm, replica-exchange method, replica-exchange multicanonical algorithm, and multicanonical replica-exchange method, are described in detail. Examples of their applications to the protein folding problem are presented.

Instanton-dyon ensembles reproduce deconfinement and chiral restoration phase transitions

Science.gov (United States)

Shuryak, Edward

2018-03-01

Paradigm shift in gauge topology at finite temperatures, from the instantons to their constituents - instanton-dyons - has recently lead to studies of their ensembles and very significant advances. Like instantons, they have fermionic zero modes, and their collectivization at suffciently high density explains the chiral symmetry breaking transition. Unlike instantons, these objects have electric and magnetic charges. Simulations of the instanton-dyon ensembles have demonstrated that their back reaction on the Polyakov line modifies its potential and generates the deconfinement phase transition. For the Nc = 2 gauge theory the transition is second order, for QCD-like theory with Nc = 2 and two light quark flavors Nf = 2 both transitions are weak crossovers at happening at about the same condition. Introduction of quark-flavor-dependent periodicity phases (imaginary chemical potentials) leads to drastic changes in both transitions. In particulaly, in the so called Z(Nc) - QCD model the deconfinement transforms to strong first order transition, while the chiral condensate does not disappear at all. The talk will also cover more detailed studies of correlations between the dyons, effective eta' mass and other screening masses.

Learning to predict chemical reactions.

Science.gov (United States)

Kayala, Matthew A; Azencott, Chloé-Agathe; Chen, Jonathan H; Baldi, Pierre

2011-09-26

Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning. Previous approaches at these poles, respectively, are not high throughput, are not generalizable or scalable, and lack sufficient data and structure to be implemented. We propose a new approach to reaction prediction utilizing elements from each pole. Using a physically inspired conceptualization, we describe single mechanistic reactions as interactions between coarse approximations of molecular orbitals (MOs) and use topological and physicochemical attributes as descriptors. Using an existing rule-based system (Reaction Explorer), we derive a restricted chemistry data set consisting of 1630 full multistep reactions with 2358 distinct starting materials and intermediates, associated with 2989 productive mechanistic steps and 6.14 million unproductive mechanistic steps. And from machine learning, we pose identifying productive mechanistic steps as a statistical ranking, information retrieval problem: given a set of reactants and a description of conditions, learn a ranking model over potential filled-to-unfilled MO interactions such that the top-ranked mechanistic steps yield the major products. The machine learning implementation follows a two-stage approach, in which we first train atom level reactivity filters to prune 94.00% of nonproductive reactions with a 0.01% error rate. Then, we train an ensemble of ranking models on pairs of interacting MOs to learn a relative productivity function over mechanistic steps in a given system. Without the use of explicit transformation patterns, the ensemble perfectly ranks the productive mechanism at the top 89.05% of the time, rising to 99.86% of the time when the top four are considered. Furthermore, the system

Learning to Predict Chemical Reactions

Science.gov (United States)

Kayala, Matthew A.; Azencott, Chloé-Agathe; Chen, Jonathan H.

2011-01-01

Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning. Previous approaches at these poles respectively are not high-throughput, are not generalizable or scalable, or lack sufficient data and structure to be implemented. We propose a new approach to reaction prediction utilizing elements from each pole. Using a physically inspired conceptualization, we describe single mechanistic reactions as interactions between coarse approximations of molecular orbitals (MOs) and use topological and physicochemical attributes as descriptors. Using an existing rule-based system (Reaction Explorer), we derive a restricted chemistry dataset consisting of 1630 full multi-step reactions with 2358 distinct starting materials and intermediates, associated with 2989 productive mechanistic steps and 6.14 million unproductive mechanistic steps. And from machine learning, we pose identifying productive mechanistic steps as a statistical ranking, information retrieval, problem: given a set of reactants and a description of conditions, learn a ranking model over potential filled-to-unfilled MO interactions such that the top ranked mechanistic steps yield the major products. The machine learning implementation follows a two-stage approach, in which we first train atom level reactivity filters to prune 94.00% of non-productive reactions with a 0.01% error rate. Then, we train an ensemble of ranking models on pairs of interacting MOs to learn a relative productivity function over mechanistic steps in a given system. Without the use of explicit transformation patterns, the ensemble perfectly ranks the productive mechanism at the top 89.05% of the time, rising to 99.86% of the time when the top four are considered. Furthermore, the system

The effect of Pd ensemble structure on the O2 dissociation and CO oxidation mechanisms on Au—Pd(100) surface alloys

Science.gov (United States)

Oǧuz, Ismail-Can; Mineva, Tzonka; Guesmi, Hazar

2018-01-01

The reactivity of various Pd ensembles on the Au—Pd(100) alloy catalyst toward CO oxidation was investigated by using density functional theory (DFT). This study was prompted by the search for efficient catalysts operating at low temperature for the CO oxidation reaction that is of primary environmental importance. To this aim, we considered Pd modified Au(100) surfaces including Pd monomers, Pd dimers, second neighboring Pd atoms, and Pd chains in a comparative study of the minimum energy reaction pathways. The effect of dispersion interactions was included in the calculations of the O2 dissociation reaction pathway by using the DFT-D3 scheme. The addition of the dispersion interaction strongly improves the adsorption ability of O2 on the Au—Pd surface but does not affect the activation energy barriers of the Transitions States (TSs). As for O2 to dissociate, it is imperative that the TS has lower activation energy than the O2 desorption energy. DFT-D3 is found to favor, in some cases, O2 dissociation on configurations being identified from uncorrected DFT calculations as inactive. This is the case of the second neighboring Pd configuration for which uncorrected DFT predicts positive Gibbs free energy (ΔG) of the O2 adsorption, therefore an endergonic reaction. With the addition of D3 correction, ΔG becomes negative that reveals a spontaneous O2 adsorption. Among the investigated Au—Pd (100) ensembles, the Pd chain dissociates most easily O2 and highly stabilizes the dissociated O atoms; however, it has an inferior reactivity toward CO oxidation and CO2 formation. Indeed, CO strongly adsorbs on the palladium bridge sites and therefore poisoning the surface Pd chain. By contrast, the second neighboring Pd configuration that shows somewhat lower ability to dissociate O2 turns out to be more reactive in the CO2 formation step. These results evidence the complex effect of Pd ensembles on the CO oxidation reaction. Associative CO oxidation proceeds with high

Evaluation of medium-range ensemble flood forecasting based on calibration strategies and ensemble methods in Lanjiang Basin, Southeast China

Science.gov (United States)

Liu, Li; Gao, Chao; Xuan, Weidong; Xu, Yue-Ping

2017-11-01

Ensemble flood forecasts by hydrological models using numerical weather prediction products as forcing data are becoming more commonly used in operational flood forecasting applications. In this study, a hydrological ensemble flood forecasting system comprised of an automatically calibrated Variable Infiltration Capacity model and quantitative precipitation forecasts from TIGGE dataset is constructed for Lanjiang Basin, Southeast China. The impacts of calibration strategies and ensemble methods on the performance of the system are then evaluated. The hydrological model is optimized by the parallel programmed ε-NSGA II multi-objective algorithm. According to the solutions by ε-NSGA II, two differently parameterized models are determined to simulate daily flows and peak flows at each of the three hydrological stations. Then a simple yet effective modular approach is proposed to combine these daily and peak flows at the same station into one composite series. Five ensemble methods and various evaluation metrics are adopted. The results show that ε-NSGA II can provide an objective determination on parameter estimation, and the parallel program permits a more efficient simulation. It is also demonstrated that the forecasts from ECMWF have more favorable skill scores than other Ensemble Prediction Systems. The multimodel ensembles have advantages over all the single model ensembles and the multimodel methods weighted on members and skill scores outperform other methods. Furthermore, the overall performance at three stations can be satisfactory up to ten days, however the hydrological errors can degrade the skill score by approximately 2 days, and the influence persists until a lead time of 10 days with a weakening trend. With respect to peak flows selected by the Peaks Over Threshold approach, the ensemble means from single models or multimodels are generally underestimated, indicating that the ensemble mean can bring overall improvement in forecasting of flows. For

Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization

KAUST Repository

Shao, Jing

2015-10-27

Based on Monte Carlo simulation technology, we proposed a hybrid routine which combines reaction mechanism together with coarse-grained molecular simulation to study the kinetics of free radical polymerization. By comparing with previous experimental and simulation studies, we showed the capability of our Monte Carlo scheme on representing polymerization kinetics in batch and semi-batch processes. Various kinetics information, such as instant monomer conversion, molecular weight, and polydispersity etc. are readily calculated from Monte Carlo simulation. The kinetic constants such as polymerization rate k p is determined in the simulation without of “steady-state” hypothesis. We explored the mechanism for the variation of polymerization kinetics those observed in previous studies, as well as polymerization-induced phase separation. Our Monte Carlo simulation scheme is versatile on studying polymerization kinetics in batch and semi-batch processes.

Ensemble method for dengue prediction.

Science.gov (United States)

Buczak, Anna L; Baugher, Benjamin; Moniz, Linda J; Bagley, Thomas; Babin, Steven M; Guven, Erhan

2018-01-01

In the 2015 NOAA Dengue Challenge, participants made three dengue target predictions for two locations (Iquitos, Peru, and San Juan, Puerto Rico) during four dengue seasons: 1) peak height (i.e., maximum weekly number of cases during a transmission season; 2) peak week (i.e., week in which the maximum weekly number of cases occurred); and 3) total number of cases reported during a transmission season. A dengue transmission season is the 12-month period commencing with the location-specific, historical week with the lowest number of cases. At the beginning of the Dengue Challenge, participants were provided with the same input data for developing the models, with the prediction testing data provided at a later date. Our approach used ensemble models created by combining three disparate types of component models: 1) two-dimensional Method of Analogues models incorporating both dengue and climate data; 2) additive seasonal Holt-Winters models with and without wavelet smoothing; and 3) simple historical models. Of the individual component models created, those with the best performance on the prior four years of data were incorporated into the ensemble models. There were separate ensembles for predicting each of the three targets at each of the two locations. Our ensemble models scored higher for peak height and total dengue case counts reported in a transmission season for Iquitos than all other models submitted to the Dengue Challenge. However, the ensemble models did not do nearly as well when predicting the peak week. The Dengue Challenge organizers scored the dengue predictions of the Challenge participant groups. Our ensemble approach was the best in predicting the total number of dengue cases reported for transmission season and peak height for Iquitos, Peru.

Ensemble method for dengue prediction.

Directory of Open Access Journals (Sweden)

Anna L Buczak

Full Text Available In the 2015 NOAA Dengue Challenge, participants made three dengue target predictions for two locations (Iquitos, Peru, and San Juan, Puerto Rico during four dengue seasons: 1 peak height (i.e., maximum weekly number of cases during a transmission season; 2 peak week (i.e., week in which the maximum weekly number of cases occurred; and 3 total number of cases reported during a transmission season. A dengue transmission season is the 12-month period commencing with the location-specific, historical week with the lowest number of cases. At the beginning of the Dengue Challenge, participants were provided with the same input data for developing the models, with the prediction testing data provided at a later date.Our approach used ensemble models created by combining three disparate types of component models: 1 two-dimensional Method of Analogues models incorporating both dengue and climate data; 2 additive seasonal Holt-Winters models with and without wavelet smoothing; and 3 simple historical models. Of the individual component models created, those with the best performance on the prior four years of data were incorporated into the ensemble models. There were separate ensembles for predicting each of the three targets at each of the two locations.Our ensemble models scored higher for peak height and total dengue case counts reported in a transmission season for Iquitos than all other models submitted to the Dengue Challenge. However, the ensemble models did not do nearly as well when predicting the peak week.The Dengue Challenge organizers scored the dengue predictions of the Challenge participant groups. Our ensemble approach was the best in predicting the total number of dengue cases reported for transmission season and peak height for Iquitos, Peru.

Contact planarization of ensemble nanowires

Science.gov (United States)

Chia, A. C. E.; LaPierre, R. R.

2011-06-01

The viability of four organic polymers (S1808, SC200, SU8 and Cyclotene) as filling materials to achieve planarization of ensemble nanowire arrays is reported. Analysis of the porosity, surface roughness and thermal stability of each filling material was performed. Sonication was used as an effective method to remove the tops of the nanowires (NWs) to achieve complete planarization. Ensemble nanowire devices were fully fabricated and I-V measurements confirmed that Cyclotene effectively planarizes the NWs while still serving the role as an insulating layer between the top and bottom contacts. These processes and analysis can be easily implemented into future characterization and fabrication of ensemble NWs for optoelectronic device applications.

Ensemble forecasting of species distributions.

Science.gov (United States)

Araújo, Miguel B; New, Mark

2007-01-01

Concern over implications of climate change for biodiversity has led to the use of bioclimatic models to forecast the range shifts of species under future climate-change scenarios. Recent studies have demonstrated that projections by alternative models can be so variable as to compromise their usefulness for guiding policy decisions. Here, we advocate the use of multiple models within an ensemble forecasting framework and describe alternative approaches to the analysis of bioclimatic ensembles, including bounding box, consensus and probabilistic techniques. We argue that, although improved accuracy can be delivered through the traditional tasks of trying to build better models with improved data, more robust forecasts can also be achieved if ensemble forecasts are produced and analysed appropriately.

Reproducing multi-model ensemble average with Ensemble-averaged Reconstructed Forcings (ERF) in regional climate modeling

Science.gov (United States)

Erfanian, A.; Fomenko, L.; Wang, G.

2016-12-01

Multi-model ensemble (MME) average is considered the most reliable for simulating both present-day and future climates. It has been a primary reference for making conclusions in major coordinated studies i.e. IPCC Assessment Reports and CORDEX. The biases of individual models cancel out each other in MME average, enabling the ensemble mean to outperform individual members in simulating the mean climate. This enhancement however comes with tremendous computational cost, which is especially inhibiting for regional climate modeling as model uncertainties can originate from both RCMs and the driving GCMs. Here we propose the Ensemble-based Reconstructed Forcings (ERF) approach to regional climate modeling that achieves a similar level of bias reduction at a fraction of cost compared with the conventional MME approach. The new method constructs a single set of initial and boundary conditions (IBCs) by averaging the IBCs of multiple GCMs, and drives the RCM with this ensemble average of IBCs to conduct a single run. Using a regional climate model (RegCM4.3.4-CLM4.5), we tested the method over West Africa for multiple combination of (up to six) GCMs. Our results indicate that the performance of the ERF method is comparable to that of the MME average in simulating the mean climate. The bias reduction seen in ERF simulations is achieved by using more realistic IBCs in solving the system of equations underlying the RCM physics and dynamics. This endows the new method with a theoretical advantage in addition to reducing computational cost. The ERF output is an unaltered solution of the RCM as opposed to a climate state that might not be physically plausible due to the averaging of multiple solutions with the conventional MME approach. The ERF approach should be considered for use in major international efforts such as CORDEX. Key words: Multi-model ensemble, ensemble analysis, ERF, regional climate modeling

Conductor gestures influence evaluations of ensemble performance.

Science.gov (United States)

Morrison, Steven J; Price, Harry E; Smedley, Eric M; Meals, Cory D

2014-01-01

Previous research has found that listener evaluations of ensemble performances vary depending on the expressivity of the conductor's gestures, even when performances are otherwise identical. It was the purpose of the present study to test whether this effect of visual information was evident in the evaluation of specific aspects of ensemble performance: articulation and dynamics. We constructed a set of 32 music performances that combined auditory and visual information and were designed to feature a high degree of contrast along one of two target characteristics: articulation and dynamics. We paired each of four music excerpts recorded by a chamber ensemble in both a high- and low-contrast condition with video of four conductors demonstrating high- and low-contrast gesture specifically appropriate to either articulation or dynamics. Using one of two equivalent test forms, college music majors and non-majors (N = 285) viewed sixteen 30 s performances and evaluated the quality of the ensemble's articulation, dynamics, technique, and tempo along with overall expressivity. Results showed significantly higher evaluations for performances featuring high rather than low conducting expressivity regardless of the ensemble's performance quality. Evaluations for both articulation and dynamics were strongly and positively correlated with evaluations of overall ensemble expressivity.

Bayesian network ensemble as a multivariate strategy to predict radiation pneumonitis risk

Energy Technology Data Exchange (ETDEWEB)

Lee, Sangkyu, E-mail: sangkyu.lee@mail.mcgill.ca; Ybarra, Norma; Jeyaseelan, Krishinima; Seuntjens, Jan; El Naqa, Issam [Medical Physics Unit, McGill University, Montreal, Quebec H3G1A4 (Canada); Faria, Sergio; Kopek, Neil; Brisebois, Pascale [Department of Radiation Oncology, Montreal General Hospital, Montreal, H3G1A4 (Canada); Bradley, Jeffrey D.; Robinson, Clifford [Radiation Oncology, Washington University School of Medicine in St. Louis, St. Louis, Missouri 63110 (United States)

2015-05-15

Purpose: Prediction of radiation pneumonitis (RP) has been shown to be challenging due to the involvement of a variety of factors including dose–volume metrics and radiosensitivity biomarkers. Some of these factors are highly correlated and might affect prediction results when combined. Bayesian network (BN) provides a probabilistic framework to represent variable dependencies in a directed acyclic graph. The aim of this study is to integrate the BN framework and a systems’ biology approach to detect possible interactions among RP risk factors and exploit these relationships to enhance both the understanding and prediction of RP. Methods: The authors studied 54 nonsmall-cell lung cancer patients who received curative 3D-conformal radiotherapy. Nineteen RP events were observed (common toxicity criteria for adverse events grade 2 or higher). Serum concentration of the following four candidate biomarkers were measured at baseline and midtreatment: alpha-2-macroglobulin, angiotensin converting enzyme (ACE), transforming growth factor, interleukin-6. Dose-volumetric and clinical parameters were also included as covariates. Feature selection was performed using a Markov blanket approach based on the Koller–Sahami filter. The Markov chain Monte Carlo technique estimated the posterior distribution of BN graphs built from the observed data of the selected variables and causality constraints. RP probability was estimated using a limited number of high posterior graphs (ensemble) and was averaged for the final RP estimate using Bayes’ rule. A resampling method based on bootstrapping was applied to model training and validation in order to control under- and overfit pitfalls. Results: RP prediction power of the BN ensemble approach reached its optimum at a size of 200. The optimized performance of the BN model recorded an area under the receiver operating characteristic curve (AUC) of 0.83, which was significantly higher than multivariate logistic regression (0

Bayesian network ensemble as a multivariate strategy to predict radiation pneumonitis risk

International Nuclear Information System (INIS)

Lee, Sangkyu; Ybarra, Norma; Jeyaseelan, Krishinima; Seuntjens, Jan; El Naqa, Issam; Faria, Sergio; Kopek, Neil; Brisebois, Pascale; Bradley, Jeffrey D.; Robinson, Clifford

2015-01-01

Purpose: Prediction of radiation pneumonitis (RP) has been shown to be challenging due to the involvement of a variety of factors including dose–volume metrics and radiosensitivity biomarkers. Some of these factors are highly correlated and might affect prediction results when combined. Bayesian network (BN) provides a probabilistic framework to represent variable dependencies in a directed acyclic graph. The aim of this study is to integrate the BN framework and a systems’ biology approach to detect possible interactions among RP risk factors and exploit these relationships to enhance both the understanding and prediction of RP. Methods: The authors studied 54 nonsmall-cell lung cancer patients who received curative 3D-conformal radiotherapy. Nineteen RP events were observed (common toxicity criteria for adverse events grade 2 or higher). Serum concentration of the following four candidate biomarkers were measured at baseline and midtreatment: alpha-2-macroglobulin, angiotensin converting enzyme (ACE), transforming growth factor, interleukin-6. Dose-volumetric and clinical parameters were also included as covariates. Feature selection was performed using a Markov blanket approach based on the Koller–Sahami filter. The Markov chain Monte Carlo technique estimated the posterior distribution of BN graphs built from the observed data of the selected variables and causality constraints. RP probability was estimated using a limited number of high posterior graphs (ensemble) and was averaged for the final RP estimate using Bayes’ rule. A resampling method based on bootstrapping was applied to model training and validation in order to control under- and overfit pitfalls. Results: RP prediction power of the BN ensemble approach reached its optimum at a size of 200. The optimized performance of the BN model recorded an area under the receiver operating characteristic curve (AUC) of 0.83, which was significantly higher than multivariate logistic regression (0

Hydrogen Oxidation-Selective Electrocatalysis by Fine Tuning of Pt Ensemble Sites to Enhance the Durability of Automotive Fuel Cells.

Science.gov (United States)

Yun, Su-Won; Park, Shin-Ae; Kim, Tae-June; Kim, Jun-Hyuk; Pak, Gi-Woong; Kim, Yong-Tae

2017-02-08

A simple, inexpensive approach is proposed for enhancing the durability of automotive proton exchange membrane fuel cells by selective promotion of the hydrogen oxidation reaction (HOR) and suppression of the oxygen reduction reaction (ORR) at the anode in startup/shutdown events. Dodecanethiol forms a self-assembled monolayer (SAM) on the surface of Pt particles, thus decreasing the number of Pt ensemble sites. Interestingly, by controlling the dodecanethiol concentration during SAM formation, the number of ensemble sites can be precisely optimized such that it is sufficient for the HOR but insufficient for the ORR. Thus, a Pt surface with an SAM of dodecanethiol clearly effects HOR-selective electrocatalysis. Clear HOR selectivity is demonstrated in unit cell tests with the actual membrane electrode assembly, as well as in an electrochemical three-electrode setup with a thin-film rotating disk electrode configuration. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Sequential ensemble-based optimal design for parameter estimation: SEQUENTIAL ENSEMBLE-BASED OPTIMAL DESIGN

Energy Technology Data Exchange (ETDEWEB)

Man, Jun [Zhejiang Provincial Key Laboratory of Agricultural Resources and Environment, Institute of Soil and Water Resources and Environmental Science, College of Environmental and Resource Sciences, Zhejiang University, Hangzhou China; Zhang, Jiangjiang [Zhejiang Provincial Key Laboratory of Agricultural Resources and Environment, Institute of Soil and Water Resources and Environmental Science, College of Environmental and Resource Sciences, Zhejiang University, Hangzhou China; Li, Weixuan [Pacific Northwest National Laboratory, Richland Washington USA; Zeng, Lingzao [Zhejiang Provincial Key Laboratory of Agricultural Resources and Environment, Institute of Soil and Water Resources and Environmental Science, College of Environmental and Resource Sciences, Zhejiang University, Hangzhou China; Wu, Laosheng [Department of Environmental Sciences, University of California, Riverside California USA

2016-10-01

The ensemble Kalman filter (EnKF) has been widely used in parameter estimation for hydrological models. The focus of most previous studies was to develop more efficient analysis (estimation) algorithms. On the other hand, it is intuitively understandable that a well-designed sampling (data-collection) strategy should provide more informative measurements and subsequently improve the parameter estimation. In this work, a Sequential Ensemble-based Optimal Design (SEOD) method, coupled with EnKF, information theory and sequential optimal design, is proposed to improve the performance of parameter estimation. Based on the first-order and second-order statistics, different information metrics including the Shannon entropy difference (SD), degrees of freedom for signal (DFS) and relative entropy (RE) are used to design the optimal sampling strategy, respectively. The effectiveness of the proposed method is illustrated by synthetic one-dimensional and two-dimensional unsaturated flow case studies. It is shown that the designed sampling strategies can provide more accurate parameter estimation and state prediction compared with conventional sampling strategies. Optimal sampling designs based on various information metrics perform similarly in our cases. The effect of ensemble size on the optimal design is also investigated. Overall, larger ensemble size improves the parameter estimation and convergence of optimal sampling strategy. Although the proposed method is applied to unsaturated flow problems in this study, it can be equally applied in any other hydrological problems.

Monte Carlo simulation of the turbulent transport of airborne contaminants

International Nuclear Information System (INIS)

Watson, C.W.; Barr, S.

1975-09-01

A generalized, three-dimensional Monte Carlo model and computer code (SPOOR) are described for simulating atmospheric transport and dispersal of small pollutant clouds. A cloud is represented by a large number of particles that we track by statistically sampling simulated wind and turbulence fields. These fields are based on generalized wind data for large-scale flow and turbulent energy spectra for the micro- and mesoscales. The large-scale field can be input from a climatological data base, or by means of real-time analyses, or from a separate, subjectively defined data base. We introduce the micro- and mesoscale wind fluctuations through a power spectral density, to include effects from a broad spectrum of turbulent-energy scales. The role of turbulence is simulated in both meander and dispersal. Complex flow fields and time-dependent diffusion rates are accounted for naturally, and shear effects are simulated automatically in the ensemble of particle trajectories. An important adjunct has been the development of computer-graphics displays. These include two- and three-dimensional (perspective) snapshots and color motion pictures of particle ensembles, plus running displays of differential and integral cloud characteristics. The model's versatility makes it a valuable atmospheric research tool that we can adapt easily into broader, multicomponent systems-analysis codes. Removal, transformation, dry or wet deposition, and resuspension of contaminant particles can be readily included

Modality-Driven Classification and Visualization of Ensemble Variance

Energy Technology Data Exchange (ETDEWEB)

Bensema, Kevin; Gosink, Luke; Obermaier, Harald; Joy, Kenneth I.

2016-10-01

Advances in computational power now enable domain scientists to address conceptual and parametric uncertainty by running simulations multiple times in order to sufficiently sample the uncertain input space. While this approach helps address conceptual and parametric uncertainties, the ensemble datasets produced by this technique present a special challenge to visualization researchers as the ensemble dataset records a distribution of possible values for each location in the domain. Contemporary visualization approaches that rely solely on summary statistics (e.g., mean and variance) cannot convey the detailed information encoded in ensemble distributions that are paramount to ensemble analysis; summary statistics provide no information about modality classification and modality persistence. To address this problem, we propose a novel technique that classifies high-variance locations based on the modality of the distribution of ensemble predictions. Additionally, we develop a set of confidence metrics to inform the end-user of the quality of fit between the distribution at a given location and its assigned class. We apply a similar method to time-varying ensembles to illustrate the relationship between peak variance and bimodal or multimodal behavior. These classification schemes enable a deeper understanding of the behavior of the ensemble members by distinguishing between distributions that can be described by a single tendency and distributions which reflect divergent trends in the ensemble.

Assessing an ensemble Kalman filter inference of Manning's n coefficient of an idealized tidal inlet against a polynomial chaos-based MCMC

Science.gov (United States)

Siripatana, Adil; Mayo, Talea; Sraj, Ihab; Knio, Omar; Dawson, Clint; Le Maitre, Olivier; Hoteit, Ibrahim

2017-08-01

Bayesian estimation/inversion is commonly used to quantify and reduce modeling uncertainties in coastal ocean model, especially in the framework of parameter estimation. Based on Bayes rule, the posterior probability distribution function (pdf) of the estimated quantities is obtained conditioned on available data. It can be computed either directly, using a Markov chain Monte Carlo (MCMC) approach, or by sequentially processing the data following a data assimilation approach, which is heavily exploited in large dimensional state estimation problems. The advantage of data assimilation schemes over MCMC-type methods arises from the ability to algorithmically accommodate a large number of uncertain quantities without significant increase in the computational requirements. However, only approximate estimates are generally obtained by this approach due to the restricted Gaussian prior and noise assumptions that are generally imposed in these methods. This contribution aims at evaluating the effectiveness of utilizing an ensemble Kalman-based data assimilation method for parameter estimation of a coastal ocean model against an MCMC polynomial chaos (PC)-based scheme. We focus on quantifying the uncertainties of a coastal ocean ADvanced CIRCulation (ADCIRC) model with respect to the Manning's n coefficients. Based on a realistic framework of observation system simulation experiments (OSSEs), we apply an ensemble Kalman filter and the MCMC method employing a surrogate of ADCIRC constructed by a non-intrusive PC expansion for evaluating the likelihood, and test both approaches under identical scenarios. We study the sensitivity of the estimated posteriors with respect to the parameters of the inference methods, including ensemble size, inflation factor, and PC order. A full analysis of both methods, in the context of coastal ocean model, suggests that an ensemble Kalman filter with appropriate ensemble size and well-tuned inflation provides reliable mean estimates and

Bioactive focus in conformational ensembles: a pluralistic approach

Science.gov (United States)

Habgood, Matthew

2017-12-01

Computational generation of conformational ensembles is key to contemporary drug design. Selecting the members of the ensemble that will approximate the conformation most likely to bind to a desired target (the bioactive conformation) is difficult, given that the potential energy usually used to generate and rank the ensemble is a notoriously poor discriminator between bioactive and non-bioactive conformations. In this study an approach to generating a focused ensemble is proposed in which each conformation is assigned multiple rankings based not just on potential energy but also on solvation energy, hydrophobic or hydrophilic interaction energy, radius of gyration, and on a statistical potential derived from Cambridge Structural Database data. The best ranked structures derived from each system are then assembled into a new ensemble that is shown to be better focused on bioactive conformations. This pluralistic approach is tested on ensembles generated by the Molecular Operating Environment's Low Mode Molecular Dynamics module, and by the Cambridge Crystallographic Data Centre's conformation generator software.

Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation

Energy Technology Data Exchange (ETDEWEB)

Moucka, Filip [Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23221 (United States); Faculty of Science, J. E. Purkinje University, 400 96 Ústí nad Labem (Czech Republic); Bratko, Dusan, E-mail: dbratko@vcu.edu; Luzar, Alenka, E-mail: aluzar@vcu.edu [Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23221 (United States)

2015-03-28

Using a newly developed grand canonical Monte Carlo approach based on fractional exchanges of dissolved ions and water molecules, we studied equilibrium partitioning of both components between laterally extended apolar confinements and surrounding electrolyte solution. Accurate calculations of the Hamiltonian and tensorial pressure components at anisotropic conditions in the pore required the development of a novel algorithm for a self-consistent correction of nonelectrostatic cut-off effects. At pore widths above the kinetic threshold to capillary evaporation, the molality of the salt inside the confinement grows in parallel with that of the bulk phase, but presents a nonuniform width-dependence, being depleted at some and elevated at other separations. The presence of the salt enhances the layered structure in the slit and lengthens the range of inter-wall pressure exerted by the metastable liquid. Solvation pressure becomes increasingly repulsive with growing salt molality in the surrounding bath. Depending on the sign of the excess molality in the pore, the wetting free energy of pore walls is either increased or decreased by the presence of the salt. Because of simultaneous rise in the solution surface tension, which increases the free-energy cost of vapor nucleation, the rise in the apparent hydrophobicity of the walls has not been shown to enhance the volatility of the metastable liquid in the pores.

Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation

International Nuclear Information System (INIS)

Moucka, Filip; Bratko, Dusan; Luzar, Alenka

2015-01-01

Using a newly developed grand canonical Monte Carlo approach based on fractional exchanges of dissolved ions and water molecules, we studied equilibrium partitioning of both components between laterally extended apolar confinements and surrounding electrolyte solution. Accurate calculations of the Hamiltonian and tensorial pressure components at anisotropic conditions in the pore required the development of a novel algorithm for a self-consistent correction of nonelectrostatic cut-off effects. At pore widths above the kinetic threshold to capillary evaporation, the molality of the salt inside the confinement grows in parallel with that of the bulk phase, but presents a nonuniform width-dependence, being depleted at some and elevated at other separations. The presence of the salt enhances the layered structure in the slit and lengthens the range of inter-wall pressure exerted by the metastable liquid. Solvation pressure becomes increasingly repulsive with growing salt molality in the surrounding bath. Depending on the sign of the excess molality in the pore, the wetting free energy of pore walls is either increased or decreased by the presence of the salt. Because of simultaneous rise in the solution surface tension, which increases the free-energy cost of vapor nucleation, the rise in the apparent hydrophobicity of the walls has not been shown to enhance the volatility of the metastable liquid in the pores

Ensemble Weight Enumerators for Protograph LDPC Codes

Science.gov (United States)

Divsalar, Dariush

2006-01-01

Recently LDPC codes with projected graph, or protograph structures have been proposed. In this paper, finite length ensemble weight enumerators for LDPC codes with protograph structures are obtained. Asymptotic results are derived as the block size goes to infinity. In particular we are interested in obtaining ensemble average weight enumerators for protograph LDPC codes which have minimum distance that grows linearly with block size. As with irregular ensembles, linear minimum distance property is sensitive to the proportion of degree-2 variable nodes. In this paper the derived results on ensemble weight enumerators show that linear minimum distance condition on degree distribution of unstructured irregular LDPC codes is a sufficient but not a necessary condition for protograph LDPC codes.

Monte Carlo Sampling of Negative-temperature Plasma States

International Nuclear Information System (INIS)

John A. Krommes; Sharadini Rath

2002-01-01

A Monte Carlo procedure is used to generate N-particle configurations compatible with two-temperature canonical equilibria in two dimensions, with particular attention to nonlinear plasma gyrokinetics. An unusual feature of the problem is the importance of a nontrivial probability density function R0(PHI), the probability of realizing a set Φ of Fourier amplitudes associated with an ensemble of uniformly distributed, independent particles. This quantity arises because the equilibrium distribution is specified in terms of Φ, whereas the sampling procedure naturally produces particles states gamma; Φ and gamma are related via a gyrokinetic Poisson equation, highly nonlinear in its dependence on gamma. Expansion and asymptotic methods are used to calculate R0(PHI) analytically; excellent agreement is found between the large-N asymptotic result and a direct numerical calculation. The algorithm is tested by successfully generating a variety of states of both positive and negative temperature, including ones in which either the longest- or shortest-wavelength modes are excited to relatively very large amplitudes

Monte Carlo sensitivity analysis of an Eulerian large-scale air pollution model

International Nuclear Information System (INIS)

Dimov, I.; Georgieva, R.; Ostromsky, Tz.

2012-01-01

Variance-based approaches for global sensitivity analysis have been applied and analyzed to study the sensitivity of air pollutant concentrations according to variations of rates of chemical reactions. The Unified Danish Eulerian Model has been used as a mathematical model simulating a remote transport of air pollutants. Various Monte Carlo algorithms for numerical integration have been applied to compute Sobol's global sensitivity indices. A newly developed Monte Carlo algorithm based on Sobol's quasi-random points MCA-MSS has been applied for numerical integration. It has been compared with some existing approaches, namely Sobol's ΛΠ τ sequences, an adaptive Monte Carlo algorithm, the plain Monte Carlo algorithm, as well as, eFAST and Sobol's sensitivity approaches both implemented in SIMLAB software. The analysis and numerical results show advantages of MCA-MSS for relatively small sensitivity indices in terms of accuracy and efficiency. Practical guidelines on the estimation of Sobol's global sensitivity indices in the presence of computational difficulties have been provided. - Highlights: ► Variance-based global sensitivity analysis is performed for the air pollution model UNI-DEM. ► The main effect of input parameters dominates over higher-order interactions. ► Ozone concentrations are influenced mostly by variability of three chemical reactions rates. ► The newly developed MCA-MSS for multidimensional integration is compared with other approaches. ► More precise approaches like MCA-MSS should be applied when the needed accuracy has not been achieved.

Ensemble atmospheric dispersion calculations for decision support systems

International Nuclear Information System (INIS)

Borysiewicz, M.; Potempski, S.; Galkowski, A.; Zelazny, R.

2003-01-01

This document describes two approaches to long-range atmospheric dispersion of pollutants based on the ensemble concept. In the first part of the report some experiences related to the exercises undertaken under the ENSEMBLE project of the European Union are presented. The second part is devoted to the implementation of mesoscale numerical prediction models RAMS and atmospheric dispersion model HYPACT on Beowulf cluster and theirs usage for ensemble forecasting and long range atmospheric ensemble dispersion calculations based on available meteorological data from NCEO, NOAA (USA). (author)

Enhanced Monte-Carlo-Linked Depletion Capabilities in MCNPX

International Nuclear Information System (INIS)

Fensin, Michael L.; Hendricks, John S.; Anghaie, Samim

2006-01-01

As advanced reactor concepts challenge the accuracy of current modeling technologies, a higher-fidelity depletion calculation is necessary to model time-dependent core reactivity properly for accurate cycle length and safety margin determinations. The recent integration of CINDER90 into the MCNPX Monte Carlo radiation transport code provides a completely self-contained Monte-Carlo-linked depletion capability. Two advances have been made in the latest MCNPX capability based on problems observed in pre-released versions: continuous energy collision density tracking and proper fission yield selection. Pre-released versions of the MCNPX depletion code calculated the reaction rates for (n,2n), (n,3n), (n,p), (n,a), and (n,?) by matching the MCNPX steady-state 63-group flux with 63-group cross sections inherent in the CINDER90 library and then collapsing to one-group collision densities for the depletion calculation. This procedure led to inaccuracies due to the miscalculation of the reaction rates resulting from the collapsed multi-group approach. The current version of MCNPX eliminates this problem by using collapsed one-group collision densities generated from continuous energy reaction rates determined during the MCNPX steady-state calculation. MCNPX also now explicitly determines the proper fission yield to be used by the CINDER90 code for the depletion calculation. The CINDER90 code offers a thermal, fast, and high-energy fission yield for each fissile isotope contained in the CINDER90 data file. MCNPX determines which fission yield to use for a specified problem by calculating the integral fission rate for the defined energy boundaries (thermal, fast, and high energy), determining which energy range contains the majority of fissions, and then selecting the appropriate fission yield for the energy range containing the majority of fissions. The MCNPX depletion capability enables complete, relatively easy-to-use depletion calculations in a single Monte Carlo code

Ensemble-Based Data Assimilation in Reservoir Characterization: A Review

Directory of Open Access Journals (Sweden)

Seungpil Jung

2018-02-01

Full Text Available This paper presents a review of ensemble-based data assimilation for strongly nonlinear problems on the characterization of heterogeneous reservoirs with different production histories. It concentrates on ensemble Kalman filter (EnKF and ensemble smoother (ES as representative frameworks, discusses their pros and cons, and investigates recent progress to overcome their drawbacks. The typical weaknesses of ensemble-based methods are non-Gaussian parameters, improper prior ensembles and finite population size. Three categorized approaches, to mitigate these limitations, are reviewed with recent accomplishments; improvement of Kalman gains, add-on of transformation functions, and independent evaluation of observed data. The data assimilation in heterogeneous reservoirs, applying the improved ensemble methods, is discussed on predicting unknown dynamic data in reservoir characterization.

Monte Carlo charged-particle tracking and energy deposition on a Lagrangian mesh.

Science.gov (United States)

Yuan, J; Moses, G A; McKenty, P W

2005-10-01

A Monte Carlo algorithm for alpha particle tracking and energy deposition on a cylindrical computational mesh in a Lagrangian hydrodynamics code used for inertial confinement fusion (ICF) simulations is presented. The straight line approximation is used to follow propagation of "Monte Carlo particles" which represent collections of alpha particles generated from thermonuclear deuterium-tritium (DT) reactions. Energy deposition in the plasma is modeled by the continuous slowing down approximation. The scheme addresses various aspects arising in the coupling of Monte Carlo tracking with Lagrangian hydrodynamics; such as non-orthogonal severely distorted mesh cells, particle relocation on the moving mesh and particle relocation after rezoning. A comparison with the flux-limited multi-group diffusion transport method is presented for a polar direct drive target design for the National Ignition Facility. Simulations show the Monte Carlo transport method predicts about earlier ignition than predicted by the diffusion method, and generates higher hot spot temperature. Nearly linear speed-up is achieved for multi-processor parallel simulations.

Various multistage ensembles for prediction of heating energy consumption

Directory of Open Access Journals (Sweden)

Radisa Jovanovic

2015-04-01

Full Text Available Feedforward neural network models are created for prediction of daily heating energy consumption of a NTNU university campus Gloshaugen using actual measured data for training and testing. Improvement of prediction accuracy is proposed by using neural network ensemble. Previously trained feed-forward neural networks are first separated into clusters, using k-means algorithm, and then the best network of each cluster is chosen as member of an ensemble. Two conventional averaging methods for obtaining ensemble output are applied; simple and weighted. In order to achieve better prediction results, multistage ensemble is investigated. As second level, adaptive neuro-fuzzy inference system with various clustering and membership functions are used to aggregate the selected ensemble members. Feedforward neural network in second stage is also analyzed. It is shown that using ensemble of neural networks can predict heating energy consumption with better accuracy than the best trained single neural network, while the best results are achieved with multistage ensemble.

Ensemble Kalman filter for the reconstruction of the Earth's mantle circulation

Directory of Open Access Journals (Sweden)

M. Bocher

2018-02-01

Full Text Available Recent advances in mantle convection modeling led to the release of a new generation of convection codes, able to self-consistently generate plate-like tectonics at their surface. Those models physically link mantle dynamics to surface tectonics. Combined with plate tectonic reconstructions, they have the potential to produce a new generation of mantle circulation models that use data assimilation methods and where uncertainties in plate tectonic reconstructions are taken into account. We provided a proof of this concept by applying a suboptimal Kalman filter to the reconstruction of mantle circulation (Bocher et al., 2016. Here, we propose to go one step further and apply the ensemble Kalman filter (EnKF to this problem. The EnKF is a sequential Monte Carlo method particularly adapted to solve high-dimensional data assimilation problems with nonlinear dynamics. We tested the EnKF using synthetic observations consisting of surface velocity and heat flow measurements on a 2-D-spherical annulus model and compared it with the method developed previously. The EnKF performs on average better and is more stable than the former method. Less than 300 ensemble members are sufficient to reconstruct an evolution. We use covariance adaptive inflation and localization to correct for sampling errors. We show that the EnKF results are robust over a wide range of covariance localization parameters. The reconstruction is associated with an estimation of the error, and provides valuable information on where the reconstruction is to be trusted or not.

Ensemble Machine Learning Methods and Applications

CERN Document Server

Ma, Yunqian

2012-01-01

It is common wisdom that gathering a variety of views and inputs improves the process of decision making, and, indeed, underpins a democratic society. Dubbed “ensemble learning” by researchers in computational intelligence and machine learning, it is known to improve a decision system’s robustness and accuracy. Now, fresh developments are allowing researchers to unleash the power of ensemble learning in an increasing range of real-world applications. Ensemble learning algorithms such as “boosting” and “random forest” facilitate solutions to key computational issues such as face detection and are now being applied in areas as diverse as object trackingand bioinformatics.   Responding to a shortage of literature dedicated to the topic, this volume offers comprehensive coverage of state-of-the-art ensemble learning techniques, including various contributions from researchers in leading industrial research labs. At once a solid theoretical study and a practical guide, the volume is a windfall for r...

Popular Music and the Instrumental Ensemble.

Science.gov (United States)

Boespflug, George

1999-01-01

Discusses popular music, the role of the musical performer as a creator, and the styles of jazz and popular music. Describes the pop ensemble at the college level, focusing on improvisation, rehearsals, recording, and performance. Argues that pop ensembles be used in junior and senior high school. (CMK)

Ensemble Kalman methods for inverse problems

International Nuclear Information System (INIS)

Iglesias, Marco A; Law, Kody J H; Stuart, Andrew M

2013-01-01

The ensemble Kalman filter (EnKF) was introduced by Evensen in 1994 (Evensen 1994 J. Geophys. Res. 99 10143–62) as a novel method for data assimilation: state estimation for noisily observed time-dependent problems. Since that time it has had enormous impact in many application domains because of its robustness and ease of implementation, and numerical evidence of its accuracy. In this paper we propose the application of an iterative ensemble Kalman method for the solution of a wide class of inverse problems. In this context we show that the estimate of the unknown function that we obtain with the ensemble Kalman method lies in a subspace A spanned by the initial ensemble. Hence the resulting error may be bounded above by the error found from the best approximation in this subspace. We provide numerical experiments which compare the error incurred by the ensemble Kalman method for inverse problems with the error of the best approximation in A, and with variants on traditional least-squares approaches, restricted to the subspace A. In so doing we demonstrate that the ensemble Kalman method for inverse problems provides a derivative-free optimization method with comparable accuracy to that achieved by traditional least-squares approaches. Furthermore, we also demonstrate that the accuracy is of the same order of magnitude as that achieved by the best approximation. Three examples are used to demonstrate these assertions: inversion of a compact linear operator; inversion of piezometric head to determine hydraulic conductivity in a Darcy model of groundwater flow; and inversion of Eulerian velocity measurements at positive times to determine the initial condition in an incompressible fluid. (paper)

Assessing an ensemble Kalman filter inference of Manning’s n coefficient of an idealized tidal inlet against a polynomial chaos-based MCMC

KAUST Repository

Siripatana, Adil

2017-06-08

Bayesian estimation/inversion is commonly used to quantify and reduce modeling uncertainties in coastal ocean model, especially in the framework of parameter estimation. Based on Bayes rule, the posterior probability distribution function (pdf) of the estimated quantities is obtained conditioned on available data. It can be computed either directly, using a Markov chain Monte Carlo (MCMC) approach, or by sequentially processing the data following a data assimilation approach, which is heavily exploited in large dimensional state estimation problems. The advantage of data assimilation schemes over MCMC-type methods arises from the ability to algorithmically accommodate a large number of uncertain quantities without significant increase in the computational requirements. However, only approximate estimates are generally obtained by this approach due to the restricted Gaussian prior and noise assumptions that are generally imposed in these methods. This contribution aims at evaluating the effectiveness of utilizing an ensemble Kalman-based data assimilation method for parameter estimation of a coastal ocean model against an MCMC polynomial chaos (PC)-based scheme. We focus on quantifying the uncertainties of a coastal ocean ADvanced CIRCulation (ADCIRC) model with respect to the Manning’s n coefficients. Based on a realistic framework of observation system simulation experiments (OSSEs), we apply an ensemble Kalman filter and the MCMC method employing a surrogate of ADCIRC constructed by a non-intrusive PC expansion for evaluating the likelihood, and test both approaches under identical scenarios. We study the sensitivity of the estimated posteriors with respect to the parameters of the inference methods, including ensemble size, inflation factor, and PC order. A full analysis of both methods, in the context of coastal ocean model, suggests that an ensemble Kalman filter with appropriate ensemble size and well-tuned inflation provides reliable mean estimates and

Genetic Algorithm Optimized Neural Networks Ensemble as ...

African Journals Online (AJOL)

Marquardt algorithm by varying conditions such as inputs, hidden neurons, initialization, training sets and random Gaussian noise injection to ... Several such ensembles formed the population which was evolved to generate the fittest ensemble.

Global Ensemble Forecast System (GEFS) [1 Deg.

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — The Global Ensemble Forecast System (GEFS) is a weather forecast model made up of 21 separate forecasts, or ensemble members. The National Centers for Environmental...

MORET: Version 4.B. A multigroup Monte Carlo criticality code

International Nuclear Information System (INIS)

Jacquet, Olivier; Miss, Joachim; Courtois, Gerard

2003-01-01

MORET 4 is a three dimensional multigroup Monte Carlo code which calculates the effective multiplication factor (keff) of any configurations more or less complex as well as reaction rates in the different volumes of the geometry and the leakage out of the system. MORET 4 is the Monte Carlo code of the APOLLO2-MORET 4 standard route of CRISTAL, the French criticality package. It is the most commonly used Monte Carlo code for French criticality calculations. During the last four years, the MORET 4 team has developed or improved the following major points: modernization of the geometry, implementation of perturbation algorithms, source distribution convergence, statistical detection of stationarity, unbiased variance estimation and creation of pre-processing and post-processing tools. The purpose of this paper is not only to present the new features of MORET but also to detail clearly the physical models and the mathematical methods used in the code. (author)

Bidirectional Modulation of Intrinsic Excitability in Rat Prelimbic Cortex Neuronal Ensembles and Non-Ensembles after Operant Learning.

Science.gov (United States)

Whitaker, Leslie R; Warren, Brandon L; Venniro, Marco; Harte, Tyler C; McPherson, Kylie B; Beidel, Jennifer; Bossert, Jennifer M; Shaham, Yavin; Bonci, Antonello; Hope, Bruce T

2017-09-06

Learned associations between environmental stimuli and rewards drive goal-directed learning and motivated behavior. These memories are thought to be encoded by alterations within specific patterns of sparsely distributed neurons called neuronal ensembles that are activated selectively by reward-predictive stimuli. Here, we use the Fos promoter to identify strongly activated neuronal ensembles in rat prelimbic cortex (PLC) and assess altered intrinsic excitability after 10 d of operant food self-administration training (1 h/d). First, we used the Daun02 inactivation procedure in male FosLacZ-transgenic rats to ablate selectively Fos-expressing PLC neurons that were active during operant food self-administration. Selective ablation of these neurons decreased food seeking. We then used male FosGFP-transgenic rats to assess selective alterations of intrinsic excitability in Fos-expressing neuronal ensembles (FosGFP + ) that were activated during food self-administration and compared these with alterations in less activated non-ensemble neurons (FosGFP - ). Using whole-cell recordings of layer V pyramidal neurons in an ex vivo brain slice preparation, we found that operant self-administration increased excitability of FosGFP + neurons and decreased excitability of FosGFP - neurons. Increased excitability of FosGFP + neurons was driven by increased steady-state input resistance. Decreased excitability of FosGFP - neurons was driven by increased contribution of small-conductance calcium-activated potassium (SK) channels. Injections of the specific SK channel antagonist apamin into PLC increased Fos expression but had no effect on food seeking. Overall, operant learning increased intrinsic excitability of PLC Fos-expressing neuronal ensembles that play a role in food seeking but decreased intrinsic excitability of Fos - non-ensembles. SIGNIFICANCE STATEMENT Prefrontal cortex activity plays a critical role in operant learning, but the underlying cellular mechanisms are

Optimization of a neutron production target based on the 7Li (p,n)7Be reaction with the Monte Carlo Method

International Nuclear Information System (INIS)

Burlon, Alejandro A.; Kreiner, Andres J.; Minsky, Daniel; Valda, Alejandro A.; Somacal, Hector R.

2003-01-01

In order to optimize a neutron production target for accelerator-based boron neutron capture therapy (AB-BNCT) a Monte Carlo Neutron and Photon (MCNP) investigation has been performed. Neutron fields from a LiF thick target (with both a D 2 O-graphite and a Al/AlF 3 -graphite moderator/reflector assembly) were evaluated along the centerline in a head phantom. The target neutron beam was simulated from the 7 Li(p,n) 7 Be nuclear reaction for 1.89, 2.0 and 2.3 MeV protons. The results show that it is more advantageous to irradiate the target with near resonance energy protons (2.3 MeV) because of the high neutron yield at this energy. On the other hand, the Al/AlF 3 -graphite exhibits a more efficient performance than D 2 O. (author)

New Monte Carlo approach to the adjoint Boltzmann equation

International Nuclear Information System (INIS)

De Matteis, A.; Simonini, R.

1978-01-01

A class of stochastic models for the Monte Carlo integration of the adjoint neutron transport equation is described. Some current general methods are brought within this class, thus preparing the ground for subsequent comparisons. Monte Carlo integration of the adjoint Boltzmann equation can be seen as a simulation of the transport of mathematical particles with reaction kernels not normalized to unity. This last feature is a source of difficulty: It can influence the variance of the result negatively and also often leads to preparation of special ''libraries'' consisting of tables of normalization factors as functions of energy, presently used by several methods. These are the two main points that are discussed and that are taken into account to devise a nonmultigroup method of solution for a certain class of problems. Reactions considered in detail are radiative capture, elastic scattering, discrete levels and continuum inelastic scattering, for which the need for tables has been almost completely eliminated. The basic policy pursued to avoid a source of statistical fluctuations is to try to make the statistical weight of the traveling particle dependent only on its starting and current energies, at least in simple cases. The effectiveness of the sampling schemes proposed is supported by numerical comparison with other more general adjoint Monte Carlo methods. Computation of neutron flux at a point by means of an adjoint formulation is the problem taken as a test for numerical experiments. Very good results have been obtained in the difficult case of resonant cross sections

Derivation of Mayer Series from Canonical Ensemble

International Nuclear Information System (INIS)

Wang Xian-Zhi

2016-01-01

Mayer derived the Mayer series from both the canonical ensemble and the grand canonical ensemble by use of the cluster expansion method. In 2002, we conjectured a recursion formula of the canonical partition function of a fluid (X.Z. Wang, Phys. Rev. E 66 (2002) 056102). In this paper we give a proof for this formula by developing an appropriate expansion of the integrand of the canonical partition function. We further derive the Mayer series solely from the canonical ensemble by use of this recursion formula. (paper)

Derivation of Mayer Series from Canonical Ensemble

Science.gov (United States)

Wang, Xian-Zhi

2016-02-01

Mayer derived the Mayer series from both the canonical ensemble and the grand canonical ensemble by use of the cluster expansion method. In 2002, we conjectured a recursion formula of the canonical partition function of a fluid (X.Z. Wang, Phys. Rev. E 66 (2002) 056102). In this paper we give a proof for this formula by developing an appropriate expansion of the integrand of the canonical partition function. We further derive the Mayer series solely from the canonical ensemble by use of this recursion formula.

Exploring the use of a deterministic adjoint flux calculation in criticality Monte Carlo simulations

International Nuclear Information System (INIS)

Jinaphanh, A.; Miss, J.; Richet, Y.; Martin, N.; Hebert, A.

2011-01-01

The paper presents a preliminary study on the use of a deterministic adjoint flux calculation to improve source convergence issues by reducing the number of iterations needed to reach the converged distribution in criticality Monte Carlo calculations. Slow source convergence in Monte Carlo eigenvalue calculations may lead to underestimate the effective multiplication factor or reaction rates. The convergence speed depends on the initial distribution and the dominance ratio. We propose using an adjoint flux estimation to modify the transition kernel according to the Importance Sampling technique. This adjoint flux is also used as the initial guess of the first generation distribution for the Monte Carlo simulation. Calculated Variance of a local estimator of current is being checked. (author)

Monte Carlo simulation of THz radiation from GaAs p-i-n diodes under high electric fields using an extended valley model

International Nuclear Information System (INIS)

Dinh Nhu Thao

2008-01-01

We have applied a self-consistent ensemble Monte Carlo simulation procedure using an extended valley model to consider the THz radiation from GaAs p-i-n diodes under high electric fields. The present calculation has shown an important improvement of the numerical results when using this model instead of the usual valley model. It has been shown the importance of the full band-structure in the simulation of processes in semiconductors, especially under the influence of high electric fields. (author)

Ensemble inequivalence: Landau theory and the ABC model

International Nuclear Information System (INIS)

Cohen, O; Mukamel, D

2012-01-01

It is well known that systems with long-range interactions may exhibit different phase diagrams when studied within two different ensembles. In many of the previously studied examples of ensemble inequivalence, the phase diagrams differ only when the transition in one of the ensembles is first order. By contrast, in a recent study of a generalized ABC model, the canonical and grand-canonical ensembles of the model were shown to differ even when they both exhibit a continuous transition. Here we show that the order of the transition where ensemble inequivalence may occur is related to the symmetry properties of the order parameter associated with the transition. This is done by analyzing the Landau expansion of a generic model with long-range interactions. The conclusions drawn from the generic analysis are demonstrated for the ABC model by explicit calculation of its Landau expansion. (paper)

A two-stage method of quantitative flood risk analysis for reservoir real-time operation using ensemble-based hydrologic forecasts

Science.gov (United States)

Liu, P.

2013-12-01

Quantitative analysis of the risk for reservoir real-time operation is a hard task owing to the difficulty of accurate description of inflow uncertainties. The ensemble-based hydrologic forecasts directly depict the inflows not only the marginal distributions but also their persistence via scenarios. This motivates us to analyze the reservoir real-time operating risk with ensemble-based hydrologic forecasts as inputs. A method is developed by using the forecast horizon point to divide the future time into two stages, the forecast lead-time and the unpredicted time. The risk within the forecast lead-time is computed based on counting the failure number of forecast scenarios, and the risk in the unpredicted time is estimated using reservoir routing with the design floods and the reservoir water levels of forecast horizon point. As a result, a two-stage risk analysis method is set up to quantify the entire flood risks by defining the ratio of the number of scenarios that excessive the critical value to the total number of scenarios. The China's Three Gorges Reservoir (TGR) is selected as a case study, where the parameter and precipitation uncertainties are implemented to produce ensemble-based hydrologic forecasts. The Bayesian inference, Markov Chain Monte Carlo, is used to account for the parameter uncertainty. Two reservoir operation schemes, the real operated and scenario optimization, are evaluated for the flood risks and hydropower profits analysis. With the 2010 flood, it is found that the improvement of the hydrologic forecast accuracy is unnecessary to decrease the reservoir real-time operation risk, and most risks are from the forecast lead-time. It is therefore valuable to decrease the avarice of ensemble-based hydrologic forecasts with less bias for a reservoir operational purpose.

Regionalization of post-processed ensemble runoff forecasts

Directory of Open Access Journals (Sweden)

J. O. Skøien

2016-05-01

Full Text Available For many years, meteorological models have been run with perturbated initial conditions or parameters to produce ensemble forecasts that are used as a proxy of the uncertainty of the forecasts. However, the ensembles are usually both biased (the mean is systematically too high or too low, compared with the observed weather, and has dispersion errors (the ensemble variance indicates a too low or too high confidence in the forecast, compared with the observed weather. The ensembles are therefore commonly post-processed to correct for these shortcomings. Here we look at one of these techniques, referred to as Ensemble Model Output Statistics (EMOS (Gneiting et al., 2005. Originally, the post-processing parameters were identified as a fixed set of parameters for a region. The application of our work is the European Flood Awareness System (http://www.efas.eu, where a distributed model is run with meteorological ensembles as input. We are therefore dealing with a considerably larger data set than previous analyses. We also want to regionalize the parameters themselves for other locations than the calibration gauges. The post-processing parameters are therefore estimated for each calibration station, but with a spatial penalty for deviations from neighbouring stations, depending on the expected semivariance between the calibration catchment and these stations. The estimated post-processed parameters can then be used for regionalization of the postprocessing parameters also for uncalibrated locations using top-kriging in the rtop-package (Skøien et al., 2006, 2014. We will show results from cross-validation of the methodology and although our interest is mainly in identifying exceedance probabilities for certain return levels, we will also show how the rtop package can be used for creating a set of post-processed ensembles through simulations.

Pauci ex tanto numero: reducing redundancy in multi-model ensembles

Science.gov (United States)

Solazzo, E.; Riccio, A.; Kioutsioukis, I.; Galmarini, S.

2013-02-01

We explicitly address the fundamental issue of member diversity in multi-model ensembles. To date no attempts in this direction are documented within the air quality (AQ) community, although the extensive use of ensembles in this field. Common biases and redundancy are the two issues directly deriving from lack of independence, undermining the significance of a multi-model ensemble, and are the subject of this study. Shared biases among models will determine a biased ensemble, making therefore essential the errors of the ensemble members to be independent so that bias can cancel out. Redundancy derives from having too large a portion of common variance among the members of the ensemble, producing overconfidence in the predictions and underestimation of the uncertainty. The two issues of common biases and redundancy are analysed in detail using the AQMEII ensemble of AQ model results for four air pollutants in two European regions. We show that models share large portions of bias and variance, extending well beyond those induced by common inputs. We make use of several techniques to further show that subsets of models can explain the same amount of variance as the full ensemble with the advantage of being poorly correlated. Selecting the members for generating skilful, non-redundant ensembles from such subsets proved, however, non-trivial. We propose and discuss various methods of member selection and rate the ensemble performance they produce. In most cases, the full ensemble is outscored by the reduced ones. We conclude that, although independence of outputs may not always guarantee enhancement of scores (but this depends upon the skill being investigated) we discourage selecting the members of the ensemble simply on the basis of scores, that is, independence and skills need to be considered disjointly.

A Comparison of Ensemble Kalman Filters for Storm Surge Assimilation

KAUST Repository

Altaf, Muhammad

2014-08-01

This study evaluates and compares the performances of several variants of the popular ensembleKalman filter for the assimilation of storm surge data with the advanced circulation (ADCIRC) model. Using meteorological data from Hurricane Ike to force the ADCIRC model on a domain including the Gulf ofMexico coastline, the authors implement and compare the standard stochastic ensembleKalman filter (EnKF) and three deterministic square root EnKFs: the singular evolutive interpolated Kalman (SEIK) filter, the ensemble transform Kalman filter (ETKF), and the ensemble adjustment Kalman filter (EAKF). Covariance inflation and localization are implemented in all of these filters. The results from twin experiments suggest that the square root ensemble filters could lead to very comparable performances with appropriate tuning of inflation and localization, suggesting that practical implementation details are at least as important as the choice of the square root ensemble filter itself. These filters also perform reasonably well with a relatively small ensemble size, whereas the stochastic EnKF requires larger ensemble sizes to provide similar accuracy for forecasts of storm surge.

A Comparison of Ensemble Kalman Filters for Storm Surge Assimilation

KAUST Repository

Altaf, Muhammad; Butler, T.; Mayo, T.; Luo, X.; Dawson, C.; Heemink, A. W.; Hoteit, Ibrahim

2014-01-01

This study evaluates and compares the performances of several variants of the popular ensembleKalman filter for the assimilation of storm surge data with the advanced circulation (ADCIRC) model. Using meteorological data from Hurricane Ike to force the ADCIRC model on a domain including the Gulf ofMexico coastline, the authors implement and compare the standard stochastic ensembleKalman filter (EnKF) and three deterministic square root EnKFs: the singular evolutive interpolated Kalman (SEIK) filter, the ensemble transform Kalman filter (ETKF), and the ensemble adjustment Kalman filter (EAKF). Covariance inflation and localization are implemented in all of these filters. The results from twin experiments suggest that the square root ensemble filters could lead to very comparable performances with appropriate tuning of inflation and localization, suggesting that practical implementation details are at least as important as the choice of the square root ensemble filter itself. These filters also perform reasonably well with a relatively small ensemble size, whereas the stochastic EnKF requires larger ensemble sizes to provide similar accuracy for forecasts of storm surge.

HIGH-RESOLUTION ATMOSPHERIC ENSEMBLE MODELING AT SRNL

Energy Technology Data Exchange (ETDEWEB)

Buckley, R.; Werth, D.; Chiswell, S.; Etherton, B.

2011-05-10

The High-Resolution Mid-Atlantic Forecasting Ensemble (HME) is a federated effort to improve operational forecasts related to precipitation, convection and boundary layer evolution, and fire weather utilizing data and computing resources from a diverse group of cooperating institutions in order to create a mesoscale ensemble from independent members. Collaborating organizations involved in the project include universities, National Weather Service offices, and national laboratories, including the Savannah River National Laboratory (SRNL). The ensemble system is produced from an overlapping numerical weather prediction model domain and parameter subsets provided by each contributing member. The coordination, synthesis, and dissemination of the ensemble information are performed by the Renaissance Computing Institute (RENCI) at the University of North Carolina-Chapel Hill. This paper discusses background related to the HME effort, SRNL participation, and example results available from the RENCI website.

The Hydrologic Ensemble Prediction Experiment (HEPEX)

Science.gov (United States)

Wood, A. W.; Thielen, J.; Pappenberger, F.; Schaake, J. C.; Hartman, R. K.

2012-12-01

The Hydrologic Ensemble Prediction Experiment was established in March, 2004, at a workshop hosted by the European Center for Medium Range Weather Forecasting (ECMWF). With support from the US National Weather Service (NWS) and the European Commission (EC), the HEPEX goal was to bring the international hydrological and meteorological communities together to advance the understanding and adoption of hydrological ensemble forecasts for decision support in emergency management and water resources sectors. The strategy to meet this goal includes meetings that connect the user, forecast producer and research communities to exchange ideas, data and methods; the coordination of experiments to address specific challenges; and the formation of testbeds to facilitate shared experimentation. HEPEX has organized about a dozen international workshops, as well as sessions at scientific meetings (including AMS, AGU and EGU) and special issues of scientific journals where workshop results have been published. Today, the HEPEX mission is to demonstrate the added value of hydrological ensemble prediction systems (HEPS) for emergency management and water resources sectors to make decisions that have important consequences for economy, public health, safety, and the environment. HEPEX is now organised around six major themes that represent core elements of a hydrologic ensemble prediction enterprise: input and pre-processing, ensemble techniques, data assimilation, post-processing, verification, and communication and use in decision making. This poster presents an overview of recent and planned HEPEX activities, highlighting case studies that exemplify the focus and objectives of HEPEX.

A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

International Nuclear Information System (INIS)

Zheng Zheming; Stephens, Ryan M.; Braatz, Richard D.; Alkire, Richard C.; Petzold, Linda R.

2008-01-01

A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient

Simulating prescribed particle densities in the grand canonical ensemble using iterative algorithms.

Science.gov (United States)

Malasics, Attila; Gillespie, Dirk; Boda, Dezso

2008-03-28

We present two efficient iterative Monte Carlo algorithms in the grand canonical ensemble with which the chemical potentials corresponding to prescribed (targeted) partial densities can be determined. The first algorithm works by always using the targeted densities in the kT log(rho(i)) (ideal gas) terms and updating the excess chemical potentials from the previous iteration. The second algorithm extrapolates the chemical potentials in the next iteration from the results of the previous iteration using a first order series expansion of the densities. The coefficients of the series, the derivatives of the densities with respect to the chemical potentials, are obtained from the simulations by fluctuation formulas. The convergence of this procedure is shown for the examples of a homogeneous Lennard-Jones mixture and a NaCl-CaCl(2) electrolyte mixture in the primitive model. The methods are quite robust under the conditions investigated. The first algorithm is less sensitive to initial conditions.

Pauci ex tanto numero: reduce redundancy in multi-model ensembles

Science.gov (United States)

Solazzo, E.; Riccio, A.; Kioutsioukis, I.; Galmarini, S.

2013-08-01

We explicitly address the fundamental issue of member diversity in multi-model ensembles. To date, no attempts in this direction have been documented within the air quality (AQ) community despite the extensive use of ensembles in this field. Common biases and redundancy are the two issues directly deriving from lack of independence, undermining the significance of a multi-model ensemble, and are the subject of this study. Shared, dependant biases among models do not cancel out but will instead determine a biased ensemble. Redundancy derives from having too large a portion of common variance among the members of the ensemble, producing overconfidence in the predictions and underestimation of the uncertainty. The two issues of common biases and redundancy are analysed in detail using the AQMEII ensemble of AQ model results for four air pollutants in two European regions. We show that models share large portions of bias and variance, extending well beyond those induced by common inputs. We make use of several techniques to further show that subsets of models can explain the same amount of variance as the full ensemble with the advantage of being poorly correlated. Selecting the members for generating skilful, non-redundant ensembles from such subsets proved, however, non-trivial. We propose and discuss various methods of member selection and rate the ensemble performance they produce. In most cases, the full ensemble is outscored by the reduced ones. We conclude that, although independence of outputs may not always guarantee enhancement of scores (but this depends upon the skill being investigated), we discourage selecting the members of the ensemble simply on the basis of scores; that is, independence and skills need to be considered disjointly.

Data assimilation in integrated hydrological modeling using ensemble Kalman filtering

DEFF Research Database (Denmark)

Rasmussen, Jørn; Madsen, H.; Jensen, Karsten Høgh

2015-01-01

Groundwater head and stream discharge is assimilated using the ensemble transform Kalman filter in an integrated hydrological model with the aim of studying the relationship between the filter performance and the ensemble size. In an attempt to reduce the required number of ensemble members...... and estimating parameters requires a much larger ensemble size than just assimilating groundwater head observations. However, the required ensemble size can be greatly reduced with the use of adaptive localization, which by far outperforms distance-based localization. The study is conducted using synthetic data...

Decadal climate predictions improved by ocean ensemble dispersion filtering

Science.gov (United States)

Kadow, C.; Illing, S.; Kröner, I.; Ulbrich, U.; Cubasch, U.

2017-06-01

Decadal predictions by Earth system models aim to capture the state and phase of the climate several years in advance. Atmosphere-ocean interaction plays an important role for such climate forecasts. While short-term weather forecasts represent an initial value problem and long-term climate projections represent a boundary condition problem, the decadal climate prediction falls in-between these two time scales. In recent years, more precise initialization techniques of coupled Earth system models and increased ensemble sizes have improved decadal predictions. However, climate models in general start losing the initialized signal and its predictive skill from one forecast year to the next. Here we show that the climate prediction skill of an Earth system model can be improved by a shift of the ocean state toward the ensemble mean of its individual members at seasonal intervals. We found that this procedure, called ensemble dispersion filter, results in more accurate results than the standard decadal prediction. Global mean and regional temperature, precipitation, and winter cyclone predictions show an increased skill up to 5 years ahead. Furthermore, the novel technique outperforms predictions with larger ensembles and higher resolution. Our results demonstrate how decadal climate predictions benefit from ocean ensemble dispersion filtering toward the ensemble mean.Plain Language SummaryDecadal predictions aim to predict the climate several years in advance. Atmosphere-ocean interaction plays an important role for such climate forecasts. The ocean memory due to its heat capacity holds big potential skill. In recent years, more precise initialization techniques of coupled Earth system models (incl. atmosphere and ocean) have improved decadal predictions. Ensembles are another important aspect. Applying slightly perturbed predictions to trigger the famous butterfly effect results in an ensemble. Instead of evaluating one prediction, but the whole ensemble with its

Ensemble-based Probabilistic Forecasting at Horns Rev

DEFF Research Database (Denmark)

Pinson, Pierre; Madsen, Henrik

2009-01-01

forecasting methodology. In a first stage, ensemble forecasts of meteorological variables are converted to power through a suitable power curve model. This modelemploys local polynomial regression, and is adoptively estimated with an orthogonal fitting method. The obtained ensemble forecasts of wind power...

DroidEnsemble: Detecting Android Malicious Applications with Ensemble of String and Structural Static Features

KAUST Repository

Wang, Wei

2018-05-11

Android platform has dominated the Operating System of mobile devices. However, the dramatic increase of Android malicious applications (malapps) has caused serious software failures to Android system and posed a great threat to users. The effective detection of Android malapps has thus become an emerging yet crucial issue. Characterizing the behaviors of Android applications (apps) is essential to detecting malapps. Most existing work on detecting Android malapps was mainly based on string static features such as permissions and API usage extracted from apps. There also exists work on the detection of Android malapps with structural features, such as Control Flow Graph (CFG) and Data Flow Graph (DFG). As Android malapps have become increasingly polymorphic and sophisticated, using only one type of static features may result in false negatives. In this work, we propose DroidEnsemble that takes advantages of both string features and structural features to systematically and comprehensively characterize the static behaviors of Android apps and thus build a more accurate detection model for the detection of Android malapps. We extract each app’s string features, including permissions, hardware features, filter intents, restricted API calls, used permissions, code patterns, as well as structural features like function call graph. We then use three machine learning algorithms, namely, Support Vector Machine (SVM), k-Nearest Neighbor (kNN) and Random Forest (RF), to evaluate the performance of these two types of features and of their ensemble. In the experiments, We evaluate our methods and models with 1386 benign apps and 1296 malapps. Extensive experimental results demonstrate the effectiveness of DroidEnsemble. It achieves the detection accuracy as 95.8% with only string features and as 90.68% with only structural features. DroidEnsemble reaches the detection accuracy as 98.4% with the ensemble of both types of features, reducing 9 false positives and 12 false

Crossover ensembles of random matrices and skew-orthogonal polynomials

International Nuclear Information System (INIS)

Kumar, Santosh; Pandey, Akhilesh

2011-01-01

Highlights: → We study crossover ensembles of Jacobi family of random matrices. → We consider correlations for orthogonal-unitary and symplectic-unitary crossovers. → We use the method of skew-orthogonal polynomials and quaternion determinants. → We prove universality of spectral correlations in crossover ensembles. → We discuss applications to quantum conductance and communication theory problems. - Abstract: In a recent paper (S. Kumar, A. Pandey, Phys. Rev. E, 79, 2009, p. 026211) we considered Jacobi family (including Laguerre and Gaussian cases) of random matrix ensembles and reported exact solutions of crossover problems involving time-reversal symmetry breaking. In the present paper we give details of the work. We start with Dyson's Brownian motion description of random matrix ensembles and obtain universal hierarchic relations among the unfolded correlation functions. For arbitrary dimensions we derive the joint probability density (jpd) of eigenvalues for all transitions leading to unitary ensembles as equilibrium ensembles. We focus on the orthogonal-unitary and symplectic-unitary crossovers and give generic expressions for jpd of eigenvalues, two-point kernels and n-level correlation functions. This involves generalization of the theory of skew-orthogonal polynomials to crossover ensembles. We also consider crossovers in the circular ensembles to show the generality of our method. In the large dimensionality limit, correlations in spectra with arbitrary initial density are shown to be universal when expressed in terms of a rescaled symmetry breaking parameter. Applications of our crossover results to communication theory and quantum conductance problems are also briefly discussed.

Representing Color Ensembles.

Science.gov (United States)

Chetverikov, Andrey; Campana, Gianluca; Kristjánsson, Árni

2017-10-01

Colors are rarely uniform, yet little is known about how people represent color distributions. We introduce a new method for studying color ensembles based on intertrial learning in visual search. Participants looked for an oddly colored diamond among diamonds with colors taken from either uniform or Gaussian color distributions. On test trials, the targets had various distances in feature space from the mean of the preceding distractor color distribution. Targets on test trials therefore served as probes into probabilistic representations of distractor colors. Test-trial response times revealed a striking similarity between the physical distribution of colors and their internal representations. The results demonstrate that the visual system represents color ensembles in a more detailed way than previously thought, coding not only mean and variance but, most surprisingly, the actual shape (uniform or Gaussian) of the distribution of colors in the environment.

Uncertainty estimation and ensemble forecast with a chemistry-transport model - Application to air-quality modeling and simulation

International Nuclear Information System (INIS)

Mallet, Vivien

2005-01-01

The thesis deals with the evaluation of a chemistry-transport model, not primarily with classical comparisons to observations, but through the estimation of its a priori uncertainties due to input data, model formulation and numerical approximations. These three uncertainty sources are studied respectively on the basis of Monte Carlos simulations, multi-models simulations and numerical schemes inter-comparisons. A high uncertainty is found, in output ozone concentrations. In order to overtake the limitations due to the uncertainty, a solution is ensemble forecast. Through combinations of several models (up to forty-eight models) on the basis of past observations, the forecast can be significantly improved. The achievement of this work has also led to develop the innovative modelling-system Polyphemus. (author) [fr

Design ensemble machine learning model for breast cancer diagnosis.

Science.gov (United States)

Hsieh, Sheau-Ling; Hsieh, Sung-Huai; Cheng, Po-Hsun; Chen, Chi-Huang; Hsu, Kai-Ping; Lee, I-Shun; Wang, Zhenyu; Lai, Feipei

2012-10-01

In this paper, we classify the breast cancer of medical diagnostic data. Information gain has been adapted for feature selections. Neural fuzzy (NF), k-nearest neighbor (KNN), quadratic classifier (QC), each single model scheme as well as their associated, ensemble ones have been developed for classifications. In addition, a combined ensemble model with these three schemes has been constructed for further validations. The experimental results indicate that the ensemble learning performs better than individual single ones. Moreover, the combined ensemble model illustrates the highest accuracy of classifications for the breast cancer among all models.

Extension of the GHJW theorem for operator ensembles

International Nuclear Information System (INIS)

Choi, Jeong Woon; Hong, Dowon; Chang, Ku-Young; Chi, Dong Pyo; Lee, Soojoon

2011-01-01

The Gisin-Hughston-Jozsa-Wootters theorem plays an important role in analyzing various theories about quantum information, quantum communication, and quantum cryptography. It means that any purifications on the extended system which yield indistinguishable state ensembles on their subsystem should have a specific local unitary relation. In this Letter, we show that the local relation is also established even when the indistinguishability of state ensembles is extended to that of operator ensembles.

Skill prediction of local weather forecasts based on the ECMWF ensemble

Directory of Open Access Journals (Sweden)

C. Ziehmann

2001-01-01

Full Text Available Ensemble Prediction has become an essential part of numerical weather forecasting. In this paper we investigate the ability of ensemble forecasts to provide an a priori estimate of the expected forecast skill. Several quantities derived from the local ensemble distribution are investigated for a two year data set of European Centre for Medium-Range Weather Forecasts (ECMWF temperature and wind speed ensemble forecasts at 30 German stations. The results indicate that the population of the ensemble mode provides useful information for the uncertainty in temperature forecasts. The ensemble entropy is a similar good measure. This is not true for the spread if it is simply calculated as the variance of the ensemble members with respect to the ensemble mean. The number of clusters in the C regions is almost unrelated to the local skill. For wind forecasts, the results are less promising.

Ensemble methods for seasonal limited area forecasts

DEFF Research Database (Denmark)

Arritt, Raymond W.; Anderson, Christopher J.; Takle, Eugene S.

2004-01-01

The ensemble prediction methods used for seasonal limited area forecasts were examined by comparing methods for generating ensemble simulations of seasonal precipitation. The summer 1993 model over the north-central US was used as a test case. The four methods examined included the lagged-average...

Creating ensembles of decision trees through sampling

Science.gov (United States)

Kamath, Chandrika; Cantu-Paz, Erick

2005-08-30

A system for decision tree ensembles that includes a module to read the data, a module to sort the data, a module to evaluate a potential split of the data according to some criterion using a random sample of the data, a module to split the data, and a module to combine multiple decision trees in ensembles. The decision tree method is based on statistical sampling techniques and includes the steps of reading the data; sorting the data; evaluating a potential split according to some criterion using a random sample of the data, splitting the data, and combining multiple decision trees in ensembles.

An Efficient Ensemble Learning Method for Gene Microarray Classification

Directory of Open Access Journals (Sweden)

Alireza Osareh

2013-01-01

Full Text Available The gene microarray analysis and classification have demonstrated an effective way for the effective diagnosis of diseases and cancers. However, it has been also revealed that the basic classification techniques have intrinsic drawbacks in achieving accurate gene classification and cancer diagnosis. On the other hand, classifier ensembles have received increasing attention in various applications. Here, we address the gene classification issue using RotBoost ensemble methodology. This method is a combination of Rotation Forest and AdaBoost techniques which in turn preserve both desirable features of an ensemble architecture, that is, accuracy and diversity. To select a concise subset of informative genes, 5 different feature selection algorithms are considered. To assess the efficiency of the RotBoost, other nonensemble/ensemble techniques including Decision Trees, Support Vector Machines, Rotation Forest, AdaBoost, and Bagging are also deployed. Experimental results have revealed that the combination of the fast correlation-based feature selection method with ICA-based RotBoost ensemble is highly effective for gene classification. In fact, the proposed method can create ensemble classifiers which outperform not only the classifiers produced by the conventional machine learning but also the classifiers generated by two widely used conventional ensemble learning methods, that is, Bagging and AdaBoost.

Sub-Ensemble Coastal Flood Forecasting: A Case Study of Hurricane Sandy

Directory of Open Access Journals (Sweden)

Justin A. Schulte

2017-12-01

Full Text Available In this paper, it is proposed that coastal flood ensemble forecasts be partitioned into sub-ensemble forecasts using cluster analysis in order to produce representative statistics and to measure forecast uncertainty arising from the presence of clusters. After clustering the ensemble members, the ability to predict the cluster into which the observation will fall can be measured using a cluster skill score. Additional sub-ensemble and composite skill scores are proposed for assessing the forecast skill of a clustered ensemble forecast. A recently proposed method for statistically increasing the number of ensemble members is used to improve sub-ensemble probabilistic estimates. Through the application of the proposed methodology to Sandy coastal flood reforecasts, it is demonstrated that statistics computed using only ensemble members belonging to a specific cluster are more representative than those computed using all ensemble members simultaneously. A cluster skill-cluster uncertainty index relationship is identified, which is the cluster analog of the documented spread-skill relationship. Two sub-ensemble skill scores are shown to be positively correlated with cluster forecast skill, suggesting that skillfully forecasting the cluster into which the observation will fall is important to overall forecast skill. The identified relationships also suggest that the number of ensemble members within in each cluster can be used as guidance for assessing the potential for forecast error. The inevitable existence of ensemble member clusters in tidally dominated total water level prediction systems suggests that clustering is a necessary post-processing step for producing representative and skillful total water level forecasts.

Supersymmetry applied to the spectrum edge of random matrix ensembles

International Nuclear Information System (INIS)

Andreev, A.V.; Simons, B.D.; Taniguchi, N.

1994-01-01

A new matrix ensemble has recently been proposed to describe the transport properties in mesoscopic quantum wires. Both analytical and numerical studies have shown that the ensemble of Laguerre or of chiral random matrices provides a good description of scattering properties in this class of systems. Until now only conventional methods of random matrix theory have been used to study statistical properties within this ensemble. We demonstrate that the supersymmetry method, already employed in the study Dyson ensembles, can be extended to treat this class of random matrix ensembles. In developing this approach we investigate both new, as well as verify known statistical measures. Although we focus on ensembles in which T-invariance is violated our approach lays the foundation for future studies of T-invariant systems. ((orig.))

MC 93 - Proceedings of the International Conference on Monte Carlo Simulation in High Energy and Nuclear Physics

Science.gov (United States)

Dragovitsch, Peter; Linn, Stephan L.; Burbank, Mimi

1994-01-01

The Table of Contents for the book is as follows: * Preface * Heavy Fragment Production for Hadronic Cascade Codes * Monte Carlo Simulations of Space Radiation Environments * Merging Parton Showers with Higher Order QCD Monte Carlos * An Order-αs Two-Photon Background Study for the Intermediate Mass Higgs Boson * GEANT Simulation of Hall C Detector at CEBAF * Monte Carlo Simulations in Radioecology: Chernobyl Experience * UNIMOD2: Monte Carlo Code for Simulation of High Energy Physics Experiments; Some Special Features * Geometrical Efficiency Analysis for the Gamma-Neutron and Gamma-Proton Reactions * GISMO: An Object-Oriented Approach to Particle Transport and Detector Modeling * Role of MPP Granularity in Optimizing Monte Carlo Programming * Status and Future Trends of the GEANT System * The Binary Sectioning Geometry for Monte Carlo Detector Simulation * A Combined HETC-FLUKA Intranuclear Cascade Event Generator * The HARP Nucleon Polarimeter * Simulation and Data Analysis Software for CLAS * TRAP -- An Optical Ray Tracing Program * Solutions of Inverse and Optimization Problems in High Energy and Nuclear Physics Using Inverse Monte Carlo * FLUKA: Hadronic Benchmarks and Applications * Electron-Photon Transport: Always so Good as We Think? Experience with FLUKA * Simulation of Nuclear Effects in High Energy Hadron-Nucleus Collisions * Monte Carlo Simulations of Medium Energy Detectors at COSY Jülich * Complex-Valued Monte Carlo Method and Path Integrals in the Quantum Theory of Localization in Disordered Systems of Scatterers * Radiation Levels at the SSCL Experimental Halls as Obtained Using the CLOR89 Code System * Overview of Matrix Element Methods in Event Generation * Fast Electromagnetic Showers * GEANT Simulation of the RMC Detector at TRIUMF and Neutrino Beams for KAON * Event Display for the CLAS Detector * Monte Carlo Simulation of High Energy Electrons in Toroidal Geometry * GEANT 3.14 vs. EGS4: A Comparison Using the DØ Uranium/Liquid Argon

Modeling task-specific neuronal ensembles improves decoding of grasp

Science.gov (United States)

Smith, Ryan J.; Soares, Alcimar B.; Rouse, Adam G.; Schieber, Marc H.; Thakor, Nitish V.

2018-06-01

Objective. Dexterous movement involves the activation and coordination of networks of neuronal populations across multiple cortical regions. Attempts to model firing of individual neurons commonly treat the firing rate as directly modulating with motor behavior. However, motor behavior may additionally be associated with modulations in the activity and functional connectivity of neurons in a broader ensemble. Accounting for variations in neural ensemble connectivity may provide additional information about the behavior being performed. Approach. In this study, we examined neural ensemble activity in primary motor cortex (M1) and premotor cortex (PM) of two male rhesus monkeys during performance of a center-out reach, grasp and manipulate task. We constructed point process encoding models of neuronal firing that incorporated task-specific variations in the baseline firing rate as well as variations in functional connectivity with the neural ensemble. Models were evaluated both in terms of their encoding capabilities and their ability to properly classify the grasp being performed. Main results. Task-specific ensemble models correctly predicted the performed grasp with over 95% accuracy and were shown to outperform models of neuronal activity that assume only a variable baseline firing rate. Task-specific ensemble models exhibited superior decoding performance in 82% of units in both monkeys (p  <  0.01). Inclusion of ensemble activity also broadly improved the ability of models to describe observed spiking. Encoding performance of task-specific ensemble models, measured by spike timing predictability, improved upon baseline models in 62% of units. Significance. These results suggest that additional discriminative information about motor behavior found in the variations in functional connectivity of neuronal ensembles located in motor-related cortical regions is relevant to decode complex tasks such as grasping objects, and may serve the basis for more

Multiplicity fluctuations in a hadron gas with exact conservation laws

International Nuclear Information System (INIS)

Becattini, Francesco; Keraenen, Antti; Ferroni, Lorenzo; Gabbriellini, Tommaso

2005-01-01

The study of fluctuations of particle multiplicities in relativistic heavy-ion reactions has drawn much attention in recent years, because they have been proposed as a probe for underlying dynamics and possible formation of quark-gluon plasma. Thus it is of uttermost importance to describe the baseline of statistical fluctuations in the hadron gas phase in a correct way. We performed a comprehensive study of multiplicity distributions in the full ideal hadron-resonance gas in different ensembles, namely grand canonical, canonical, and microcanonical, by using two different methods: Asymptotic expansions and full Monte Carlo simulations. The method based on asymptotic expansion allows a quick numerical calculation of dispersions in the hadron gas with three conserved charges at the primary hadron level, while the Monte Carlo simulation is suitable for studying the effect of resonance decays. Even though mean multiplicities converge to the same values, major differences in fluctuations for these ensembles persist in the thermodynamic limit, as pointed out in recent studies. We observe that this difference is ultimately related to the nonadditivity of the variances in the ensembles with exact conservation of extensive quantities

First-principles investigations of O2 dissociation on low-coordinated Pd ensembles over stepped Au surfaces

International Nuclear Information System (INIS)

Yuan, D.W.; Liu, Z.R.; Xu, Y.

2012-01-01

The adsorption and dissociation of O 2 on Pd monomer or trimer incorporated into Au(322) and Au(321) surfaces are systematically investigated by first-principles calculations and nudged-elastic-band simulations. We found that the contiguous low-coordinated Pd ensembles alloyed into step edges of Au surfaces are required for O 2 dissociation with an enhanced adsorption energy (∼−1.00 eV). The dissociative barrier of O 2 is mainly related to the size of Pd ensembles, and the activation energy is about 1.00 eV on Pd trimers. However, the Pd monomer is less active for the adsorption and dissociation of O 2 . Additionally, the O spillover from Pd to Au sites only occurs at elevated temperature, and the diffusion processes are highly endothermic. The calculated results indicate that the Pd-modified Au step edge with a contiguous Pd ensemble is the reactive center for supplying atomic oxygen on Pd-doped Au catalysts. -- Highlights: ► Our results reveal the mechanism of O 2 dissociation on Pd-decorated stepped Au surfaces. ► The adsorption energy of O 2 is related to both coordination numbers and geometrical arrangements of Pd atoms alloyed into Au surface. ► The Pd-modified Au step with a contiguous Pd ensemble is the reactive center for O 2 dissociation. ► Our results are important for understanding the catalytic properties of Pd-modified nanoporous gold, especially for those catalytic reactions related to O 2 activation.

Including lateral interactions into microkinetic models of catalytic reactions

DEFF Research Database (Denmark)

Hellman, Anders; Honkala, Johanna Karoliina

2007-01-01

In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three differ...... different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis....

Improving Climate Projections Using "Intelligent" Ensembles

Science.gov (United States)

Baker, Noel C.; Taylor, Patrick C.

2015-01-01

Recent changes in the climate system have led to growing concern, especially in communities which are highly vulnerable to resource shortages and weather extremes. There is an urgent need for better climate information to develop solutions and strategies for adapting to a changing climate. Climate models provide excellent tools for studying the current state of climate and making future projections. However, these models are subject to biases created by structural uncertainties. Performance metrics-or the systematic determination of model biases-succinctly quantify aspects of climate model behavior. Efforts to standardize climate model experiments and collect simulation data-such as the Coupled Model Intercomparison Project (CMIP)-provide the means to directly compare and assess model performance. Performance metrics have been used to show that some models reproduce present-day climate better than others. Simulation data from multiple models are often used to add value to projections by creating a consensus projection from the model ensemble, in which each model is given an equal weight. It has been shown that the ensemble mean generally outperforms any single model. It is possible to use unequal weights to produce ensemble means, in which models are weighted based on performance (called "intelligent" ensembles). Can performance metrics be used to improve climate projections? Previous work introduced a framework for comparing the utility of model performance metrics, showing that the best metrics are related to the variance of top-of-atmosphere outgoing longwave radiation. These metrics improve present-day climate simulations of Earth's energy budget using the "intelligent" ensemble method. The current project identifies several approaches for testing whether performance metrics can be applied to future simulations to create "intelligent" ensemble-mean climate projections. It is shown that certain performance metrics test key climate processes in the models, and

Studies of criticality Monte Carlo method convergence: use of a deterministic calculation and automated detection of the transient

International Nuclear Information System (INIS)

Jinaphanh, A.

2012-01-01

Monte Carlo criticality calculation allows to estimate the effective multiplication factor as well as local quantities such as local reaction rates. Some configurations presenting weak neutronic coupling (high burn up profile, complete reactor core,...) may induce biased estimations for k eff or reaction rates. In order to improve robustness of the iterative Monte Carlo methods, a coupling with a deterministic code was studied. An adjoint flux is obtained by a deterministic calculation and then used in the Monte Carlo. The initial guess is then automated, the sampling of fission sites is modified and the random walk of neutrons is modified using splitting and russian roulette strategies. An automated convergence detection method has been developed. It locates and suppresses the transient due to the initialization in an output series, applied here to k eff and Shannon entropy. It relies on modeling stationary series by an order 1 auto regressive process and applying statistical tests based on a Student Bridge statistics. This method can easily be extended to every output of an iterative Monte Carlo. Methods developed in this thesis are tested on different test cases. (author)

Monte Carlo methods

Directory of Open Access Journals (Sweden)

Bardenet Rémi

2013-07-01

Full Text Available Bayesian inference often requires integrating some function with respect to a posterior distribution. Monte Carlo methods are sampling algorithms that allow to compute these integrals numerically when they are not analytically tractable. We review here the basic principles and the most common Monte Carlo algorithms, among which rejection sampling, importance sampling and Monte Carlo Markov chain (MCMC methods. We give intuition on the theoretical justification of the algorithms as well as practical advice, trying to relate both. We discuss the application of Monte Carlo in experimental physics, and point to landmarks in the literature for the curious reader.

An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

Science.gov (United States)

Mankodi, T K; Bhandarkar, U V; Puranik, B P

2017-08-28

A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

Generation of scenarios from calibrated ensemble forecasts with a dual ensemble copula coupling approach

DEFF Research Database (Denmark)

Ben Bouallègue, Zied; Heppelmann, Tobias; Theis, Susanne E.

2016-01-01

the original ensemble forecasts. Based on the assumption of error stationarity, parametric methods aim to fully describe the forecast dependence structures. In this study, the concept of ECC is combined with past data statistics in order to account for the autocorrelation of the forecast error. The new...... approach, called d-ECC, is applied to wind forecasts from the high resolution ensemble system COSMO-DE-EPS run operationally at the German weather service. Scenarios generated by ECC and d-ECC are compared and assessed in the form of time series by means of multivariate verification tools and in a product...

Encoding of Spatial Attention by Primate Prefrontal Cortex Neuronal Ensembles

Science.gov (United States)

Treue, Stefan

2018-01-01

Abstract Single neurons in the primate lateral prefrontal cortex (LPFC) encode information about the allocation of visual attention and the features of visual stimuli. However, how this compares to the performance of neuronal ensembles at encoding the same information is poorly understood. Here, we recorded the responses of neuronal ensembles in the LPFC of two macaque monkeys while they performed a task that required attending to one of two moving random dot patterns positioned in different hemifields and ignoring the other pattern. We found single units selective for the location of the attended stimulus as well as for its motion direction. To determine the coding of both variables in the population of recorded units, we used a linear classifier and progressively built neuronal ensembles by iteratively adding units according to their individual performance (best single units), or by iteratively adding units based on their contribution to the ensemble performance (best ensemble). For both methods, ensembles of relatively small sizes (n decoding performance relative to individual single units. However, the decoder reached similar performance using fewer neurons with the best ensemble building method compared with the best single units method. Our results indicate that neuronal ensembles within the LPFC encode more information about the attended spatial and nonspatial features of visual stimuli than individual neurons. They further suggest that efficient coding of attention can be achieved by relatively small neuronal ensembles characterized by a certain relationship between signal and noise correlation structures. PMID:29568798

Flood Forecasting Based on TIGGE Precipitation Ensemble Forecast

Directory of Open Access Journals (Sweden)

Jinyin Ye

2016-01-01

Full Text Available TIGGE (THORPEX International Grand Global Ensemble was a major part of the THORPEX (Observing System Research and Predictability Experiment. It integrates ensemble precipitation products from all the major forecast centers in the world and provides systematic evaluation on the multimodel ensemble prediction system. Development of meteorologic-hydrologic coupled flood forecasting model and early warning model based on the TIGGE precipitation ensemble forecast can provide flood probability forecast, extend the lead time of the flood forecast, and gain more time for decision-makers to make the right decision. In this study, precipitation ensemble forecast products from ECMWF, NCEP, and CMA are used to drive distributed hydrologic model TOPX. We focus on Yi River catchment and aim to build a flood forecast and early warning system. The results show that the meteorologic-hydrologic coupled model can satisfactorily predict the flow-process of four flood events. The predicted occurrence time of peak discharges is close to the observations. However, the magnitude of the peak discharges is significantly different due to various performances of the ensemble prediction systems. The coupled forecasting model can accurately predict occurrence of the peak time and the corresponding risk probability of peak discharge based on the probability distribution of peak time and flood warning, which can provide users a strong theoretical foundation and valuable information as a promising new approach.

Three-model ensemble wind prediction in southern Italy

Science.gov (United States)

Torcasio, Rosa Claudia; Federico, Stefano; Calidonna, Claudia Roberta; Avolio, Elenio; Drofa, Oxana; Landi, Tony Christian; Malguzzi, Piero; Buzzi, Andrea; Bonasoni, Paolo

2016-03-01

Quality of wind prediction is of great importance since a good wind forecast allows the prediction of available wind power, improving the penetration of renewable energies into the energy market. Here, a 1-year (1 December 2012 to 30 November 2013) three-model ensemble (TME) experiment for wind prediction is considered. The models employed, run operationally at National Research Council - Institute of Atmospheric Sciences and Climate (CNR-ISAC), are RAMS (Regional Atmospheric Modelling System), BOLAM (BOlogna Limited Area Model), and MOLOCH (MOdello LOCale in H coordinates). The area considered for the study is southern Italy and the measurements used for the forecast verification are those of the GTS (Global Telecommunication System). Comparison with observations is made every 3 h up to 48 h of forecast lead time. Results show that the three-model ensemble outperforms the forecast of each individual model. The RMSE improvement compared to the best model is between 22 and 30 %, depending on the season. It is also shown that the three-model ensemble outperforms the IFS (Integrated Forecasting System) of the ECMWF (European Centre for Medium-Range Weather Forecast) for the surface wind forecasts. Notably, the three-model ensemble forecast performs better than each unbiased model, showing the added value of the ensemble technique. Finally, the sensitivity of the three-model ensemble RMSE to the length of the training period is analysed.

Global Ensemble Forecast System (GEFS) [2.5 Deg.

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — The Global Ensemble Forecast System (GEFS) is a weather forecast model made up of 21 separate forecasts, or ensemble members. The National Centers for Environmental...

Monte Carlo Simulation for Statistical Decay of Compound Nucleus

Directory of Open Access Journals (Sweden)

Chadwick M.B.

2012-02-01

Full Text Available We perform Monte Carlo simulations for neutron and γ-ray emissions from a compound nucleus based on the Hauser-Feshbach statistical theory. This Monte Carlo Hauser-Feshbach (MCHF method calculation, which gives us correlated information between emitted particles and γ-rays. It will be a powerful tool in many applications, as nuclear reactions can be probed in a more microscopic way. We have been developing the MCHF code, CGM, which solves the Hauser-Feshbach theory with the Monte Carlo method. The code includes all the standard models that used in a standard Hauser-Feshbach code, namely the particle transmission generator, the level density module, interface to the discrete level database, and so on. CGM can emit multiple neutrons, as long as the excitation energy of the compound nucleus is larger than the neutron separation energy. The γ-ray competition is always included at each compound decay stage, and the angular momentum and parity are conserved. Some calculations for a fission fragment 140Xe are shown as examples of the MCHF method, and the correlation between the neutron and γ-ray is discussed.

On-line Learning of Unlearnable True Teacher through Mobile Ensemble Teachers

Science.gov (United States)

Hirama, Takeshi; Hukushima, Koji

2008-09-01

The on-line learning of a hierarchical learning model is studied by a method based on statistical mechanics. In our model, a student of a simple perceptron learns from not a true teacher directly, but ensemble teachers who learn from a true teacher with a perceptron learning rule. Since the true teacher and ensemble teachers are expressed as nonmonotonic and simple perceptrons, respectively, the ensemble teachers go around the unlearnable true teacher with the distance between them fixed in an asymptotic steady state. The generalization performance of the student is shown to exceed that of the ensemble teachers in a transient state, as was shown in similar ensemble-teachers models. Furthermore, it is found that moving the ensemble teachers even in the steady state, in contrast to the fixed ensemble teachers, is efficient for the performance of the student.

An ensemble classifier to predict track geometry degradation

International Nuclear Information System (INIS)

Cárdenas-Gallo, Iván; Sarmiento, Carlos A.; Morales, Gilberto A.; Bolivar, Manuel A.; Akhavan-Tabatabaei, Raha

2017-01-01

Railway operations are inherently complex and source of several problems. In particular, track geometry defects are one of the leading causes of train accidents in the United States. This paper presents a solution approach which entails the construction of an ensemble classifier to forecast the degradation of track geometry. Our classifier is constructed by solving the problem from three different perspectives: deterioration, regression and classification. We considered a different model from each perspective and our results show that using an ensemble method improves the predictive performance. - Highlights: • We present an ensemble classifier to forecast the degradation of track geometry. • Our classifier considers three perspectives: deterioration, regression and classification. • We construct and test three models and our results show that using an ensemble method improves the predictive performance.

Massively parallel Monte Carlo for many-particle simulations on GPUs

Energy Technology Data Exchange (ETDEWEB)

Anderson, Joshua A.; Jankowski, Eric [Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Grubb, Thomas L. [Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Engel, Michael [Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Glotzer, Sharon C., E-mail: sglotzer@umich.edu [Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)

2013-12-01

Current trends in parallel processors call for the design of efficient massively parallel algorithms for scientific computing. Parallel algorithms for Monte Carlo simulations of thermodynamic ensembles of particles have received little attention because of the inherent serial nature of the statistical sampling. In this paper, we present a massively parallel method that obeys detailed balance and implement it for a system of hard disks on the GPU. We reproduce results of serial high-precision Monte Carlo runs to verify the method. This is a good test case because the hard disk equation of state over the range where the liquid transforms into the solid is particularly sensitive to small deviations away from the balance conditions. On a Tesla K20, our GPU implementation executes over one billion trial moves per second, which is 148 times faster than on a single Intel Xeon E5540 CPU core, enables 27 times better performance per dollar, and cuts energy usage by a factor of 13. With this improved performance we are able to calculate the equation of state for systems of up to one million hard disks. These large system sizes are required in order to probe the nature of the melting transition, which has been debated for the last forty years. In this paper we present the details of our computational method, and discuss the thermodynamics of hard disks separately in a companion paper.

Neural Network Ensembles

DEFF Research Database (Denmark)

Hansen, Lars Kai; Salamon, Peter

1990-01-01

We propose several means for improving the performance an training of neural networks for classification. We use crossvalidation as a tool for optimizing network parameters and architecture. We show further that the remaining generalization error can be reduced by invoking ensembles of similar...... networks....

Development of a regional ensemble prediction method for probabilistic weather prediction

International Nuclear Information System (INIS)

Nohara, Daisuke; Tamura, Hidetoshi; Hirakuchi, Hiromaru

2015-01-01

A regional ensemble prediction method has been developed to provide probabilistic weather prediction using a numerical weather prediction model. To obtain consistent perturbations with the synoptic weather pattern, both of initial and lateral boundary perturbations were given by differences between control and ensemble member of the Japan Meteorological Agency (JMA)'s operational one-week ensemble forecast. The method provides a multiple ensemble member with a horizontal resolution of 15 km for 48-hour based on a downscaling of the JMA's operational global forecast accompanied with the perturbations. The ensemble prediction was examined in the case of heavy snow fall event in Kanto area on January 14, 2013. The results showed that the predictions represent different features of high-resolution spatiotemporal distribution of precipitation affected by intensity and location of extra-tropical cyclone in each ensemble member. Although the ensemble prediction has model bias of mean values and variances in some variables such as wind speed and solar radiation, the ensemble prediction has a potential to append a probabilistic information to a deterministic prediction. (author)

The Use of Artificial-Intelligence-Based Ensembles for Intrusion Detection: A Review

Directory of Open Access Journals (Sweden)

Gulshan Kumar

2012-01-01

Full Text Available In supervised learning-based classification, ensembles have been successfully employed to different application domains. In the literature, many researchers have proposed different ensembles by considering different combination methods, training datasets, base classifiers, and many other factors. Artificial-intelligence-(AI- based techniques play prominent role in development of ensemble for intrusion detection (ID and have many benefits over other techniques. However, there is no comprehensive review of ensembles in general and AI-based ensembles for ID to examine and understand their current research status to solve the ID problem. Here, an updated review of ensembles and their taxonomies has been presented in general. The paper also presents the updated review of various AI-based ensembles for ID (in particular during last decade. The related studies of AI-based ensembles are compared by set of evaluation metrics driven from (1 architecture & approach followed; (2 different methods utilized in different phases of ensemble learning; (3 other measures used to evaluate classification performance of the ensembles. The paper also provides the future directions of the research in this area. The paper will help the better understanding of different directions in which research of ensembles has been done in general and specifically: field of intrusion detection systems (IDSs.

Concrete ensemble Kalman filters with rigorous catastrophic filter divergence.

Science.gov (United States)

Kelly, David; Majda, Andrew J; Tong, Xin T

2015-08-25

The ensemble Kalman filter and ensemble square root filters are data assimilation methods used to combine high-dimensional, nonlinear dynamical models with observed data. Ensemble methods are indispensable tools in science and engineering and have enjoyed great success in geophysical sciences, because they allow for computationally cheap low-ensemble-state approximation for extremely high-dimensional turbulent forecast models. From a theoretical perspective, the dynamical properties of these methods are poorly understood. One of the central mysteries is the numerical phenomenon known as catastrophic filter divergence, whereby ensemble-state estimates explode to machine infinity, despite the true state remaining in a bounded region. In this article we provide a breakthrough insight into the phenomenon, by introducing a simple and natural forecast model that transparently exhibits catastrophic filter divergence under all ensemble methods and a large set of initializations. For this model, catastrophic filter divergence is not an artifact of numerical instability, but rather a true dynamical property of the filter. The divergence is not only validated numerically but also proven rigorously. The model cleanly illustrates mechanisms that give rise to catastrophic divergence and confirms intuitive accounts of the phenomena given in past literature.

Quark ensembles with infinite correlation length

OpenAIRE

Molodtsov, S. V.; Zinovjev, G. M.

2014-01-01

By studying quark ensembles with infinite correlation length we formulate the quantum field theory model that, as we show, is exactly integrable and develops an instability of its standard vacuum ensemble (the Dirac sea). We argue such an instability is rooted in high ground state degeneracy (for 'realistic' space-time dimensions) featuring a fairly specific form of energy distribution, and with the cutoff parameter going to infinity this inherent energy distribution becomes infinitely narrow...

A multi-model ensemble approach to seabed mapping

Science.gov (United States)

Diesing, Markus; Stephens, David

2015-06-01

Seabed habitat mapping based on swath acoustic data and ground-truth samples is an emergent and active marine science discipline. Significant progress could be achieved by transferring techniques and approaches that have been successfully developed and employed in such fields as terrestrial land cover mapping. One such promising approach is the multiple classifier system, which aims at improving classification performance by combining the outputs of several classifiers. Here we present results of a multi-model ensemble applied to multibeam acoustic data covering more than 5000 km2 of seabed in the North Sea with the aim to derive accurate spatial predictions of seabed substrate. A suite of six machine learning classifiers (k-Nearest Neighbour, Support Vector Machine, Classification Tree, Random Forest, Neural Network and Naïve Bayes) was trained with ground-truth sample data classified into seabed substrate classes and their prediction accuracy was assessed with an independent set of samples. The three and five best performing models were combined to classifier ensembles. Both ensembles led to increased prediction accuracy as compared to the best performing single classifier. The improvements were however not statistically significant at the 5% level. Although the three-model ensemble did not perform significantly better than its individual component models, we noticed that the five-model ensemble did perform significantly better than three of the five component models. A classifier ensemble might therefore be an effective strategy to improve classification performance. Another advantage is the fact that the agreement in predicted substrate class between the individual models of the ensemble could be used as a measure of confidence. We propose a simple and spatially explicit measure of confidence that is based on model agreement and prediction accuracy.

Critical Listening in the Ensemble Rehearsal: A Community of Learners

Science.gov (United States)

Bell, Cindy L.

2018-01-01

This article explores a strategy for engaging ensemble members in critical listening analysis of performances and presents opportunities for improving ensemble sound through rigorous dialogue, reflection, and attentive rehearsing. Critical listening asks ensemble members to draw on individual playing experience and knowledge to describe what they…

SVM and SVM Ensembles in Breast Cancer Prediction.

Science.gov (United States)

Huang, Min-Wei; Chen, Chih-Wen; Lin, Wei-Chao; Ke, Shih-Wen; Tsai, Chih-Fong

2017-01-01

Breast cancer is an all too common disease in women, making how to effectively predict it an active research problem. A number of statistical and machine learning techniques have been employed to develop various breast cancer prediction models. Among them, support vector machines (SVM) have been shown to outperform many related techniques. To construct the SVM classifier, it is first necessary to decide the kernel function, and different kernel functions can result in different prediction performance. However, there have been very few studies focused on examining the prediction performances of SVM based on different kernel functions. Moreover, it is unknown whether SVM classifier ensembles which have been proposed to improve the performance of single classifiers can outperform single SVM classifiers in terms of breast cancer prediction. Therefore, the aim of this paper is to fully assess the prediction performance of SVM and SVM ensembles over small and large scale breast cancer datasets. The classification accuracy, ROC, F-measure, and computational times of training SVM and SVM ensembles are compared. The experimental results show that linear kernel based SVM ensembles based on the bagging method and RBF kernel based SVM ensembles with the boosting method can be the better choices for a small scale dataset, where feature selection should be performed in the data pre-processing stage. For a large scale dataset, RBF kernel based SVM ensembles based on boosting perform better than the other classifiers.

SVM and SVM Ensembles in Breast Cancer Prediction.

Directory of Open Access Journals (Sweden)

Min-Wei Huang

Full Text Available Breast cancer is an all too common disease in women, making how to effectively predict it an active research problem. A number of statistical and machine learning techniques have been employed to develop various breast cancer prediction models. Among them, support vector machines (SVM have been shown to outperform many related techniques. To construct the SVM classifier, it is first necessary to decide the kernel function, and different kernel functions can result in different prediction performance. However, there have been very few studies focused on examining the prediction performances of SVM based on different kernel functions. Moreover, it is unknown whether SVM classifier ensembles which have been proposed to improve the performance of single classifiers can outperform single SVM classifiers in terms of breast cancer prediction. Therefore, the aim of this paper is to fully assess the prediction performance of SVM and SVM ensembles over small and large scale breast cancer datasets. The classification accuracy, ROC, F-measure, and computational times of training SVM and SVM ensembles are compared. The experimental results show that linear kernel based SVM ensembles based on the bagging method and RBF kernel based SVM ensembles with the boosting method can be the better choices for a small scale dataset, where feature selection should be performed in the data pre-processing stage. For a large scale dataset, RBF kernel based SVM ensembles based on boosting perform better than the other classifiers.

Ensemble Data Mining Methods

Data.gov (United States)

National Aeronautics and Space Administration — Ensemble Data Mining Methods, also known as Committee Methods or Model Combiners, are machine learning methods that leverage the power of multiple models to achieve...

Monte Carlo Analysis of the Accelerator-Driven System at Kyoto University Research Reactor Institute

Directory of Open Access Journals (Sweden)

Wonkyeong Kim

2016-04-01

Full Text Available An accelerator-driven system consists of a subcritical reactor and a controllable external neutron source. The reactor in an accelerator-driven system can sustain fission reactions in a subcritical state using an external neutron source, which is an intrinsic safety feature of the system. The system can provide efficient transmutations of nuclear wastes such as minor actinides and long-lived fission products and generate electricity. Recently at Kyoto University Research Reactor Institute (KURRI; Kyoto, Japan, a series of reactor physics experiments was conducted with the Kyoto University Critical Assembly and a Cockcroft–Walton type accelerator, which generates the external neutron source by deuterium–tritium reactions. In this paper, neutronic analyses of a series of experiments have been re-estimated by using the latest Monte Carlo code and nuclear data libraries. This feasibility study is presented through the comparison of Monte Carlo simulation results with measurements.

Monte Carlo analysis of the accelerator-driven system at Kyoto University Research Reactor Institute

Energy Technology Data Exchange (ETDEWEB)

Kim, Won Kyeong; Lee, Deok Jung [Nuclear Engineering Division, Ulsan National Institute of Science and Technology, Ulsan (Korea, Republic of); Lee, Hyun Chul [VHTR Technology Development Division, Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Pyeon, Cheol Ho [Nuclear Engineering Science Division, Kyoto University Research Reactor Institute, Osaka (Japan); Shin, Ho Cheol [Core and Fuel Analysis Group, Korea Hydro and Nuclear Power Central Research Institute, Daejeon (Korea, Republic of)

2016-04-15

An accelerator-driven system consists of a subcritical reactor and a controllable external neutron source. The reactor in an accelerator-driven system can sustain fission reactions in a subcritical state using an external neutron source, which is an intrinsic safety feature of the system. The system can provide efficient transmutations of nuclear wastes such as minor actinides and long-lived fission products and generate electricity. Recently at Kyoto University Research Reactor Institute (KURRI; Kyoto, Japan), a series of reactor physics experiments was conducted with the Kyoto University Critical Assembly and a Cockcroft-Walton type accelerator, which generates the external neutron source by deuterium-tritium reactions. In this paper, neutronic analyses of a series of experiments have been re-estimated by using the latest Monte Carlo code and nuclear data libraries. This feasibility study is presented through the comparison of Monte Carlo simulation results with measurements.

Ensemble Network Architecture for Deep Reinforcement Learning

Directory of Open Access Journals (Sweden)

Xi-liang Chen

2018-01-01

Full Text Available The popular deep Q learning algorithm is known to be instability because of the Q-value’s shake and overestimation action values under certain conditions. These issues tend to adversely affect their performance. In this paper, we develop the ensemble network architecture for deep reinforcement learning which is based on value function approximation. The temporal ensemble stabilizes the training process by reducing the variance of target approximation error and the ensemble of target values reduces the overestimate and makes better performance by estimating more accurate Q-value. Our results show that this architecture leads to statistically significant better value evaluation and more stable and better performance on several classical control tasks at OpenAI Gym environment.

Shallow cumuli ensemble statistics for development of a stochastic parameterization

Science.gov (United States)

Sakradzija, Mirjana; Seifert, Axel; Heus, Thijs

2014-05-01

According to a conventional deterministic approach to the parameterization of moist convection in numerical atmospheric models, a given large scale forcing produces an unique response from the unresolved convective processes. This representation leaves out the small-scale variability of convection, as it is known from the empirical studies of deep and shallow convective cloud ensembles, there is a whole distribution of sub-grid states corresponding to the given large scale forcing. Moreover, this distribution gets broader with the increasing model resolution. This behavior is also consistent with our theoretical understanding of a coarse-grained nonlinear system. We propose an approach to represent the variability of the unresolved shallow-convective states, including the dependence of the sub-grid states distribution spread and shape on the model horizontal resolution. Starting from the Gibbs canonical ensemble theory, Craig and Cohen (2006) developed a theory for the fluctuations in a deep convective ensemble. The micro-states of a deep convective cloud ensemble are characterized by the cloud-base mass flux, which, according to the theory, is exponentially distributed (Boltzmann distribution). Following their work, we study the shallow cumulus ensemble statistics and the distribution of the cloud-base mass flux. We employ a Large-Eddy Simulation model (LES) and a cloud tracking algorithm, followed by a conditional sampling of clouds at the cloud base level, to retrieve the information about the individual cloud life cycles and the cloud ensemble as a whole. In the case of shallow cumulus cloud ensemble, the distribution of micro-states is a generalized exponential distribution. Based on the empirical and theoretical findings, a stochastic model has been developed to simulate the shallow convective cloud ensemble and to test the convective ensemble theory. Stochastic model simulates a compound random process, with the number of convective elements drawn from a

Selecting a climate model subset to optimise key ensemble properties

Directory of Open Access Journals (Sweden)

N. Herger

2018-02-01

Full Text Available End users studying impacts and risks caused by human-induced climate change are often presented with large multi-model ensembles of climate projections whose composition and size are arbitrarily determined. An efficient and versatile method that finds a subset which maintains certain key properties from the full ensemble is needed, but very little work has been done in this area. Therefore, users typically make their own somewhat subjective subset choices and commonly use the equally weighted model mean as a best estimate. However, different climate model simulations cannot necessarily be regarded as independent estimates due to the presence of duplicated code and shared development history. Here, we present an efficient and flexible tool that makes better use of the ensemble as a whole by finding a subset with improved mean performance compared to the multi-model mean while at the same time maintaining the spread and addressing the problem of model interdependence. Out-of-sample skill and reliability are demonstrated using model-as-truth experiments. This approach is illustrated with one set of optimisation criteria but we also highlight the flexibility of cost functions, depending on the focus of different users. The technique is useful for a range of applications that, for example, minimise present-day bias to obtain an accurate ensemble mean, reduce dependence in ensemble spread, maximise future spread, ensure good performance of individual models in an ensemble, reduce the ensemble size while maintaining important ensemble characteristics, or optimise several of these at the same time. As in any calibration exercise, the final ensemble is sensitive to the metric, observational product, and pre-processing steps used.

Selecting a climate model subset to optimise key ensemble properties

Science.gov (United States)

Herger, Nadja; Abramowitz, Gab; Knutti, Reto; Angélil, Oliver; Lehmann, Karsten; Sanderson, Benjamin M.

2018-02-01

End users studying impacts and risks caused by human-induced climate change are often presented with large multi-model ensembles of climate projections whose composition and size are arbitrarily determined. An efficient and versatile method that finds a subset which maintains certain key properties from the full ensemble is needed, but very little work has been done in this area. Therefore, users typically make their own somewhat subjective subset choices and commonly use the equally weighted model mean as a best estimate. However, different climate model simulations cannot necessarily be regarded as independent estimates due to the presence of duplicated code and shared development history. Here, we present an efficient and flexible tool that makes better use of the ensemble as a whole by finding a subset with improved mean performance compared to the multi-model mean while at the same time maintaining the spread and addressing the problem of model interdependence. Out-of-sample skill and reliability are demonstrated using model-as-truth experiments. This approach is illustrated with one set of optimisation criteria but we also highlight the flexibility of cost functions, depending on the focus of different users. The technique is useful for a range of applications that, for example, minimise present-day bias to obtain an accurate ensemble mean, reduce dependence in ensemble spread, maximise future spread, ensure good performance of individual models in an ensemble, reduce the ensemble size while maintaining important ensemble characteristics, or optimise several of these at the same time. As in any calibration exercise, the final ensemble is sensitive to the metric, observational product, and pre-processing steps used.

Study of Monte Carlo Simulation Method for Methane Phase Diagram Prediction using Two Different Potential Models

KAUST Repository

Kadoura, Ahmad

2011-06-06

Lennard‐Jones (L‐J) and Buckingham exponential‐6 (exp‐6) potential models were used to produce isotherms for methane at temperatures below and above critical one. Molecular simulation approach, particularly Monte Carlo simulations, were employed to create these isotherms working with both canonical and Gibbs ensembles. Experiments in canonical ensemble with each model were conducted to estimate pressures at a range of temperatures above methane critical temperature. Results were collected and compared to experimental data existing in literature; both models showed an elegant agreement with the experimental data. In parallel, experiments below critical temperature were run in Gibbs ensemble using L‐J model only. Upon comparing results with experimental ones, a good fit was obtained with small deviations. The work was further developed by adding some statistical studies in order to achieve better understanding and interpretation to the estimated quantities by the simulation. Methane phase diagrams were successfully reproduced by an efficient molecular simulation technique with different potential models. This relatively simple demonstration shows how powerful molecular simulation methods could be, hence further applications on more complicated systems are considered. Prediction of phase behavior of elemental sulfur in sour natural gases has been an interesting and challenging field in oil and gas industry. Determination of elemental sulfur solubility conditions helps avoiding all kinds of problems caused by its dissolution in gas production and transportation processes. For this purpose, further enhancement to the methods used is to be considered in order to successfully simulate elemental sulfur phase behavior in sour natural gases mixtures.

On evaluation of ensemble precipitation forecasts with observation-based ensembles

Directory of Open Access Journals (Sweden)

S. Jaun

2007-04-01

Full Text Available Spatial interpolation of precipitation data is uncertain. How important is this uncertainty and how can it be considered in evaluation of high-resolution probabilistic precipitation forecasts? These questions are discussed by experimental evaluation of the COSMO consortium's limited-area ensemble prediction system COSMO-LEPS. The applied performance measure is the often used Brier skill score (BSS. The observational references in the evaluation are (a analyzed rain gauge data by ordinary Kriging and (b ensembles of interpolated rain gauge data by stochastic simulation. This permits the consideration of either a deterministic reference (the event is observed or not with 100% certainty or a probabilistic reference that makes allowance for uncertainties in spatial averaging. The evaluation experiments show that the evaluation uncertainties are substantial even for the large area (41 300 km2 of Switzerland with a mean rain gauge distance as good as 7 km: the one- to three-day precipitation forecasts have skill decreasing with forecast lead time but the one- and two-day forecast performances differ not significantly.

Speeding up Monte Carlo molecular simulation by a non-conservative early rejection scheme

KAUST Repository

Kadoura, Ahmad Salim

2015-04-23

Monte Carlo (MC) molecular simulation describes fluid systems with rich information, and it is capable of predicting many fluid properties of engineering interest. In general, it is more accurate and representative than equations of state. On the other hand, it requires much more computational effort and simulation time. For that purpose, several techniques have been developed in order to speed up MC molecular simulations while preserving their precision. In particular, early rejection schemes are capable of reducing computational cost by reaching the rejection decision for the undesired MC trials at an earlier stage in comparison to the conventional scheme. In a recent work, we have introduced a ‘conservative’ early rejection scheme as a method to accelerate MC simulations while producing exactly the same results as the conventional algorithm. In this paper, we introduce a ‘non-conservative’ early rejection scheme, which is much faster than the conservative scheme, yet it preserves the precision of the method. The proposed scheme is tested for systems of structureless Lennard-Jones particles in both canonical and NVT-Gibbs ensembles. Numerical experiments were conducted at several thermodynamic conditions for different number of particles. Results show that at certain thermodynamic conditions, the non-conservative method is capable of doubling the speed of the MC molecular simulations in both canonical and NVT-Gibbs ensembles. © 2015 Taylor & Francis

The Forward-Reverse Algorithm for Stochastic Reaction Networks

KAUST Repository

Bayer, Christian

2015-01-07

In this work, we present an extension of the forward-reverse algorithm by Bayer and Schoenmakers [2] to the context of stochastic reaction networks (SRNs). We then apply this bridge-generation technique to the statistical inference problem of approximating the reaction coefficients based on discretely observed data. To this end, we introduce a two-phase iterative inference method in which we solve a set of deterministic optimization problems where the SRNs are replaced by the classical ODE rates; then, during the second phase, the Monte Carlo version of the EM algorithm is applied starting from the output of the previous phase. Starting from a set of over-dispersed seeds, the output of our two-phase method is a cluster of maximum likelihood estimates obtained by using convergence assessment techniques from the theory of Markov chain Monte Carlo.

Polarized ensembles of random pure states

Science.gov (United States)

Deelan Cunden, Fabio; Facchi, Paolo; Florio, Giuseppe

2013-08-01

A new family of polarized ensembles of random pure states is presented. These ensembles are obtained by linear superposition of two random pure states with suitable distributions, and are quite manageable. We will use the obtained results for two purposes: on the one hand we will be able to derive an efficient strategy for sampling states from isopurity manifolds. On the other, we will characterize the deviation of a pure quantum state from separability under the influence of noise.

An automated approach to network features of protein structure ensembles

Science.gov (United States)

Bhattacharyya, Moitrayee; Bhat, Chanda R; Vishveshwara, Saraswathi

2013-01-01

Network theory applied to protein structures provides insights into numerous problems of biological relevance. The explosion in structural data available from PDB and simulations establishes a need to introduce a standalone-efficient program that assembles network concepts/parameters under one hood in an automated manner. Herein, we discuss the development/application of an exhaustive, user-friendly, standalone program package named PSN-Ensemble, which can handle structural ensembles generated through molecular dynamics (MD) simulation/NMR studies or from multiple X-ray structures. The novelty in network construction lies in the explicit consideration of side-chain interactions among amino acids. The program evaluates network parameters dealing with topological organization and long-range allosteric communication. The introduction of a flexible weighing scheme in terms of residue pairwise cross-correlation/interaction energy in PSN-Ensemble brings in dynamical/chemical knowledge into the network representation. Also, the results are mapped on a graphical display of the structure, allowing an easy access of network analysis to a general biological community. The potential of PSN-Ensemble toward examining structural ensemble is exemplified using MD trajectories of an ubiquitin-conjugating enzyme (UbcH5b). Furthermore, insights derived from network parameters evaluated using PSN-Ensemble for single-static structures of active/inactive states of β2-adrenergic receptor and the ternary tRNA complexes of tyrosyl tRNA synthetases (from organisms across kingdoms) are discussed. PSN-Ensemble is freely available from http://vishgraph.mbu.iisc.ernet.in/PSN-Ensemble/psn_index.html. PMID:23934896

Developing an Ensemble Prediction System based on COSMO-DE

Science.gov (United States)

Theis, S.; Gebhardt, C.; Buchhold, M.; Ben Bouallègue, Z.; Ohl, R.; Paulat, M.; Peralta, C.

2010-09-01

The numerical weather prediction model COSMO-DE is a configuration of the COSMO model with a horizontal grid size of 2.8 km. It has been running operationally at DWD since 2007, it covers the area of Germany and produces forecasts with a lead time of 0-21 hours. The model COSMO-DE is convection-permitting, which means that it does without a parametrisation of deep convection and simulates deep convection explicitly. One aim is an improved forecast of convective heavy rain events. Convection-permitting models are in operational use at several weather services, but currently not in ensemble mode. It is expected that an ensemble system could reveal the advantages of a convection-permitting model even better. The probabilistic approach is necessary, because the explicit simulation of convective processes for more than a few hours cannot be viewed as a deterministic forecast anymore. This is due to the chaotic behaviour and short life cycle of the processes which are simulated explicitly now. In the framework of the project COSMO-DE-EPS, DWD is developing and implementing an ensemble prediction system (EPS) for the model COSMO-DE. The project COSMO-DE-EPS comprises the generation of ensemble members, as well as the verification and visualization of the ensemble forecasts and also statistical postprocessing. A pre-operational mode of the EPS with 20 ensemble members is foreseen to start in 2010. Operational use is envisaged to start in 2012, after an upgrade to 40 members and inclusion of statistical postprocessing. The presentation introduces the project COSMO-DE-EPS and describes the design of the ensemble as it is planned for the pre-operational mode. In particular, the currently implemented method for the generation of ensemble members will be explained and discussed. The method includes variations of initial conditions, lateral boundary conditions, and model physics. At present, pragmatic methods are applied which resemble the basic ideas of a multi-model approach

The Hydrologic Ensemble Prediction Experiment (HEPEX)

Science.gov (United States)

Wood, Andy; Wetterhall, Fredrik; Ramos, Maria-Helena

2015-04-01

The Hydrologic Ensemble Prediction Experiment was established in March, 2004, at a workshop hosted by the European Center for Medium Range Weather Forecasting (ECMWF), and co-sponsored by the US National Weather Service (NWS) and the European Commission (EC). The HEPEX goal was to bring the international hydrological and meteorological communities together to advance the understanding and adoption of hydrological ensemble forecasts for decision support. HEPEX pursues this goal through research efforts and practical implementations involving six core elements of a hydrologic ensemble prediction enterprise: input and pre-processing, ensemble techniques, data assimilation, post-processing, verification, and communication and use in decision making. HEPEX has grown through meetings that connect the user, forecast producer and research communities to exchange ideas, data and methods; the coordination of experiments to address specific challenges; and the formation of testbeds to facilitate shared experimentation. In the last decade, HEPEX has organized over a dozen international workshops, as well as sessions at scientific meetings (including AMS, AGU and EGU) and special issues of scientific journals where workshop results have been published. Through these interactions and an active online blog (www.hepex.org), HEPEX has built a strong and active community of nearly 400 researchers & practitioners around the world. This poster presents an overview of recent and planned HEPEX activities, highlighting case studies that exemplify the focus and objectives of HEPEX.

Ensemble-based forecasting at Horns Rev: Ensemble conversion and kernel dressing

DEFF Research Database (Denmark)

Pinson, Pierre; Madsen, Henrik

. The obtained ensemble forecasts of wind power are then converted into predictive distributions with an original adaptive kernel dressing method. The shape of the kernels is driven by a mean-variance model, the parameters of which are recursively estimated in order to maximize the overall skill of obtained...

Tripoli-4, a three-dimensional poly-kinetic particle transport Monte-Carlo code

International Nuclear Information System (INIS)

Both, J.P.; Lee, Y.K.; Mazzolo, A.; Peneliau, Y.; Petit, O.; Roesslinger, B.; Soldevila, M.

2003-01-01

In this updated of the Monte-Carlo transport code Tripoli-4, we list and describe its current main features. The code computes coupled neutron-photon propagation as well as the electron-photon cascade shower. While providing the user with common biasing techniques, it also implements an automatic weighting scheme. Tripoli-4 enables the user to compute the following physical quantities: a flux, a multiplication factor, a current, a reaction rate, a dose equivalent rate as well as deposit of energy and recoil energies. For each interesting physical quantity, a Monte-Carlo simulation offers different types of estimators. Tripoli-4 has support for execution in parallel mode. Special features and applications are also presented

Tripoli-4, a three-dimensional poly-kinetic particle transport Monte-Carlo code

Energy Technology Data Exchange (ETDEWEB)

Both, J P; Lee, Y K; Mazzolo, A; Peneliau, Y; Petit, O; Roesslinger, B; Soldevila, M [CEA Saclay, Dir. de l' Energie Nucleaire (DEN/DM2S/SERMA/LEPP), 91 - Gif sur Yvette (France)

2003-07-01

In this updated of the Monte-Carlo transport code Tripoli-4, we list and describe its current main features. The code computes coupled neutron-photon propagation as well as the electron-photon cascade shower. While providing the user with common biasing techniques, it also implements an automatic weighting scheme. Tripoli-4 enables the user to compute the following physical quantities: a flux, a multiplication factor, a current, a reaction rate, a dose equivalent rate as well as deposit of energy and recoil energies. For each interesting physical quantity, a Monte-Carlo simulation offers different types of estimators. Tripoli-4 has support for execution in parallel mode. Special features and applications are also presented.

Lattice gauge theory in the microcanonical ensemble

International Nuclear Information System (INIS)

Callaway, D.J.E.; Rahman, A.

1983-01-01

The microcanonical-ensemble formulation of lattice gauge theory proposed recently is examined in detail. Expectation values in this new ensemble are determined by solving a large set of coupled ordinary differential equations, after the fashion of a molecular dynamics simulation. Following a brief review of the microcanonical ensemble, calculations are performed for the gauge groups U(1), SU(2), and SU(3). The results are compared and contrasted with standard methods of computation. Several advantages of the new formalism are noted. For example, no random numbers are required to update the system. Also, this update is performed in a simultaneous fashion. Thus the microcanonical method presumably adapts well to parallel processing techniques, especially when the p action is highly nonlocal (such as when fermions are included)

Exploring and Listening to Chinese Classical Ensembles in General Music

Science.gov (United States)

Zhang, Wenzhuo

2017-01-01

Music diversity is valued in theory, but the extent to which it is efficiently presented in music class remains limited. Within this article, I aim to bridge this gap by introducing four genres of Chinese classical ensembles--Qin and Xiao duets, Jiang Nan bamboo and silk ensembles, Cantonese ensembles, and contemporary Chinese orchestras--into the…

Polarized ensembles of random pure states

International Nuclear Information System (INIS)

Cunden, Fabio Deelan; Facchi, Paolo; Florio, Giuseppe

2013-01-01

A new family of polarized ensembles of random pure states is presented. These ensembles are obtained by linear superposition of two random pure states with suitable distributions, and are quite manageable. We will use the obtained results for two purposes: on the one hand we will be able to derive an efficient strategy for sampling states from isopurity manifolds. On the other, we will characterize the deviation of a pure quantum state from separability under the influence of noise. (paper)

Probabilistic Determination of Native State Ensembles of Proteins

DEFF Research Database (Denmark)

Olsson, Simon; Vögeli, Beat Rolf; Cavalli, Andrea

2014-01-01

ensembles of proteins by the combination of physical force fields and experimental data through modern statistical methodology. As an example, we use NMR residual dipolar couplings to determine a native state ensemble of the extensively studied third immunoglobulin binding domain of protein G (GB3...

Ensembles of a small number of conformations with relative populations

Energy Technology Data Exchange (ETDEWEB)

Vammi, Vijay, E-mail: vsvammi@iastate.edu; Song, Guang, E-mail: gsong@iastate.edu [Iowa State University, Bioinformatics and Computational Biology Program, Department of Computer Science (United States)

2015-12-15

In our previous work, we proposed a new way to represent protein native states, using ensembles of a small number of conformations with relative Populations, or ESP in short. Using Ubiquitin as an example, we showed that using a small number of conformations could greatly reduce the potential of overfitting and assigning relative populations to protein ensembles could significantly improve their quality. To demonstrate that ESP indeed is an excellent alternative to represent protein native states, in this work we compare the quality of two ESP ensembles of Ubiquitin with several well-known regular ensembles or average structure representations. Extensive amount of significant experimental data are employed to achieve a thorough assessment. Our results demonstrate that ESP ensembles, though much smaller in size comparing to regular ensembles, perform equally or even better sometimes in all four different types of experimental data used in the assessment, namely, the residual dipolar couplings, residual chemical shift anisotropy, hydrogen exchange rates, and solution scattering profiles. This work further underlines the significance of having relative populations in describing the native states.

On the proper use of Ensembles for Predictive Uncertainty assessment

Science.gov (United States)

Todini, Ezio; Coccia, Gabriele; Ortiz, Enrique

2015-04-01

Probabilistic forecasting has become popular in the last decades. Hydrological probabilistic forecasts have been based either on uncertainty processors (Krzysztofowic, 1999; Todini, 2004; Todini, 2008) or on ensembles, following meteorological traditional approaches and the establishment of the HEPEX program (http://hepex.irstea.fr. Unfortunately, the direct use of ensembles as a measure of the predictive density is an incorrect practice, because the ensemble measures the spread of the forecast instead of, following the definition of predictive uncertainty, the conditional probability of the future outcome conditional on the forecast. Only few correct approaches are reported in the literature, which correctly use the ensemble to estimate an expected conditional predictive density (Reggiani et al., 2009), similarly to what is done when several predictive models are available as in the BMA (Raftery et al., 2005) or MCP(Todini, 2008; Coccia and Todini, 2011) approaches. A major problem, limiting the correct use of ensembles, is in fact the difficulty of defining the time dependence of the ensemble members, due to the lack of a consistent ranking: in other words, when dealing with multiple models, the ith model remains the ith model regardless to the time of forecast, while this does not happen when dealing with ensemble members, since there is no definition for the ith member of an ensemble. Nonetheless, the MCP approach (Todini, 2008; Coccia and Todini, 2011), essentially based on a multiple regression in the Normal space, can be easily extended to use ensembles to represent the local (in time) smaller or larger conditional predictive uncertainty, as a function of the ensemble spread. This is done by modifying the classical linear regression equations, impliying perfectly observed predictors, to alternative regression equations similar to the Kalman filter ones, allowing for uncertain predictors. In this way, each prediction in time accounts for both the predictive

Ensemble Kalman filtering with one-step-ahead smoothing

KAUST Repository

Raboudi, Naila F.

2018-01-11

The ensemble Kalman filter (EnKF) is widely used for sequential data assimilation. It operates as a succession of forecast and analysis steps. In realistic large-scale applications, EnKFs are implemented with small ensembles and poorly known model error statistics. This limits their representativeness of the background error covariances and, thus, their performance. This work explores the efficiency of the one-step-ahead (OSA) smoothing formulation of the Bayesian filtering problem to enhance the data assimilation performance of EnKFs. Filtering with OSA smoothing introduces an updated step with future observations, conditioning the ensemble sampling with more information. This should provide an improved background ensemble in the analysis step, which may help to mitigate the suboptimal character of EnKF-based methods. Here, the authors demonstrate the efficiency of a stochastic EnKF with OSA smoothing for state estimation. They then introduce a deterministic-like EnKF-OSA based on the singular evolutive interpolated ensemble Kalman (SEIK) filter. The authors show that the proposed SEIK-OSA outperforms both SEIK, as it efficiently exploits the data twice, and the stochastic EnKF-OSA, as it avoids observational error undersampling. They present extensive assimilation results from numerical experiments conducted with the Lorenz-96 model to demonstrate SEIK-OSA’s capabilities.

Universal critical wrapping probabilities in the canonical ensemble

Directory of Open Access Journals (Sweden)

Hao Hu

2015-09-01

Full Text Available Universal dimensionless quantities, such as Binder ratios and wrapping probabilities, play an important role in the study of critical phenomena. We study the finite-size scaling behavior of the wrapping probability for the Potts model in the random-cluster representation, under the constraint that the total number of occupied bonds is fixed, so that the canonical ensemble applies. We derive that, in the limit L→∞, the critical values of the wrapping probability are different from those of the unconstrained model, i.e. the model in the grand-canonical ensemble, but still universal, for systems with 2yt−d>0 where yt=1/ν is the thermal renormalization exponent and d is the spatial dimension. Similar modifications apply to other dimensionless quantities, such as Binder ratios. For systems with 2yt−d≤0, these quantities share same critical universal values in the two ensembles. It is also derived that new finite-size corrections are induced. These findings apply more generally to systems in the canonical ensemble, e.g. the dilute Potts model with a fixed total number of vacancies. Finally, we formulate an efficient cluster-type algorithm for the canonical ensemble, and confirm these predictions by extensive simulations.

A novel hybrid ensemble learning paradigm for nuclear energy consumption forecasting

International Nuclear Information System (INIS)

Tang, Ling; Yu, Lean; Wang, Shuai; Li, Jianping; Wang, Shouyang

2012-01-01

Highlights: ► A hybrid ensemble learning paradigm integrating EEMD and LSSVR is proposed. ► The hybrid ensemble method is useful to predict time series with high volatility. ► The ensemble method can be used for both one-step and multi-step ahead forecasting. - Abstract: In this paper, a novel hybrid ensemble learning paradigm integrating ensemble empirical mode decomposition (EEMD) and least squares support vector regression (LSSVR) is proposed for nuclear energy consumption forecasting, based on the principle of “decomposition and ensemble”. This hybrid ensemble learning paradigm is formulated specifically to address difficulties in modeling nuclear energy consumption, which has inherently high volatility, complexity and irregularity. In the proposed hybrid ensemble learning paradigm, EEMD, as a competitive decomposition method, is first applied to decompose original data of nuclear energy consumption (i.e. a difficult task) into a number of independent intrinsic mode functions (IMFs) of original data (i.e. some relatively easy subtasks). Then LSSVR, as a powerful forecasting tool, is implemented to predict all extracted IMFs independently. Finally, these predicted IMFs are aggregated into an ensemble result as final prediction, using another LSSVR. For illustration and verification purposes, the proposed learning paradigm is used to predict nuclear energy consumption in China. Empirical results demonstrate that the novel hybrid ensemble learning paradigm can outperform some other popular forecasting models in both level prediction and directional forecasting, indicating that it is a promising tool to predict complex time series with high volatility and irregularity.

Constructing Better Classifier Ensemble Based on Weighted Accuracy and Diversity Measure

Directory of Open Access Journals (Sweden)

Xiaodong Zeng

2014-01-01

Full Text Available A weighted accuracy and diversity (WAD method is presented, a novel measure used to evaluate the quality of the classifier ensemble, assisting in the ensemble selection task. The proposed measure is motivated by a commonly accepted hypothesis; that is, a robust classifier ensemble should not only be accurate but also different from every other member. In fact, accuracy and diversity are mutual restraint factors; that is, an ensemble with high accuracy may have low diversity, and an overly diverse ensemble may negatively affect accuracy. This study proposes a method to find the balance between accuracy and diversity that enhances the predictive ability of an ensemble for unknown data. The quality assessment for an ensemble is performed such that the final score is achieved by computing the harmonic mean of accuracy and diversity, where two weight parameters are used to balance them. The measure is compared to two representative measures, Kappa-Error and GenDiv, and two threshold measures that consider only accuracy or diversity, with two heuristic search algorithms, genetic algorithm, and forward hill-climbing algorithm, in ensemble selection tasks performed on 15 UCI benchmark datasets. The empirical results demonstrate that the WAD measure is superior to others in most cases.

Visualization and classification of physiological failure modes in ensemble hemorrhage simulation

Science.gov (United States)

Zhang, Song; Pruett, William Andrew; Hester, Robert

2015-01-01

In an emergency situation such as hemorrhage, doctors need to predict which patients need immediate treatment and care. This task is difficult because of the diverse response to hemorrhage in human population. Ensemble physiological simulations provide a means to sample a diverse range of subjects and may have a better chance of containing the correct solution. However, to reveal the patterns and trends from the ensemble simulation is a challenging task. We have developed a visualization framework for ensemble physiological simulations. The visualization helps users identify trends among ensemble members, classify ensemble member into subpopulations for analysis, and provide prediction to future events by matching a new patient's data to existing ensembles. We demonstrated the effectiveness of the visualization on simulated physiological data. The lessons learned here can be applied to clinically-collected physiological data in the future.

Relation between native ensembles and experimental structures of proteins

DEFF Research Database (Denmark)

Best, R. B.; Lindorff-Larsen, Kresten; DePristo, M. A.

2006-01-01

Different experimental structures of the same protein or of proteins with high sequence similarity contain many small variations. Here we construct ensembles of "high-sequence similarity Protein Data Bank" (HSP) structures and consider the extent to which such ensembles represent the structural...... Data Bank ensembles; moreover, we show that the effects of uncertainties in structure determination are insufficient to explain the results. These results highlight the importance of accounting for native-state protein dynamics in making comparisons with ensemble-averaged experimental data and suggest...... heterogeneity of the native state in solution. We find that different NMR measurements probing structure and dynamics of given proteins in solution, including order parameters, scalar couplings, and residual dipolar couplings, are remarkably well reproduced by their respective high-sequence similarity Protein...

On the structure and phase transitions of power-law Poissonian ensembles

Science.gov (United States)

Eliazar, Iddo; Oshanin, Gleb

2012-10-01

Power-law Poissonian ensembles are Poisson processes that are defined on the positive half-line, and that are governed by power-law intensities. Power-law Poissonian ensembles are stochastic objects of fundamental significance; they uniquely display an array of fractal features and they uniquely generate a span of important applications. In this paper we apply three different methods—oligarchic analysis, Lorenzian analysis and heterogeneity analysis—to explore power-law Poissonian ensembles. The amalgamation of these analyses, combined with the topology of power-law Poissonian ensembles, establishes a detailed and multi-faceted picture of the statistical structure and the statistical phase transitions of these elemental ensembles.

A probability-conserving cross-section biasing mechanism for variance reduction in Monte Carlo particle transport calculations

OpenAIRE

Mendenhall, Marcus H.; Weller, Robert A.

2011-01-01

In Monte Carlo particle transport codes, it is often important to adjust reaction cross sections to reduce the variance of calculations of relatively rare events, in a technique known as non-analogous Monte Carlo. We present the theory and sample code for a Geant4 process which allows the cross section of a G4VDiscreteProcess to be scaled, while adjusting track weights so as to mitigate the effects of altered primary beam depletion induced by the cross section change. This makes it possible t...

Solvent effects on excited-state structures: A quantum Monte Carlo and density functional study

NARCIS (Netherlands)

Guareschi, R.; Floris, F.M.; Amovilli, C.; Filippi, Claudia

2014-01-01

We present the first application of quantum Monte Carlo (QMC) in its variational flavor combined with the polarizable continuum model (PCM) to perform excited-state geometry optimization in solution. Our implementation of the PCM model is based on a reaction field that includes both volume and

Dissipation induced asymmetric steering of distant atomic ensembles

Science.gov (United States)

Cheng, Guangling; Tan, Huatang; Chen, Aixi

2018-04-01

The asymmetric steering effects of separated atomic ensembles denoted by the effective bosonic modes have been explored by the means of quantum reservoir engineering in the setting of the cascaded cavities, in each of which an atomic ensemble is involved. It is shown that the steady-state asymmetric steering of the mesoscopic objects is unconditionally achieved via the dissipation of the cavities, by which the nonlocal interaction occurs between two atomic ensembles, and the direction of steering could be easily controlled through variation of certain tunable system parameters. One advantage of the present scheme is that it could be rather robust against parameter fluctuations, and does not require the accurate control of evolution time and the original state of the system. Furthermore, the double-channel Raman transitions between the long-lived atomic ground states are used and the atomic ensembles act as the quantum network nodes, which makes our scheme insensitive to the collective spontaneous emission of atoms.

Skill forecasting from different wind power ensemble prediction methods

International Nuclear Information System (INIS)

Pinson, Pierre; Nielsen, Henrik A; Madsen, Henrik; Kariniotakis, George

2007-01-01

This paper presents an investigation on alternative approaches to the providing of uncertainty estimates associated to point predictions of wind generation. Focus is given to skill forecasts in the form of prediction risk indices, aiming at giving a comprehensive signal on the expected level of forecast uncertainty. Ensemble predictions of wind generation are used as input. A proposal for the definition of prediction risk indices is given. Such skill forecasts are based on the dispersion of ensemble members for a single prediction horizon, or over a set of successive look-ahead times. It is shown on the test case of a Danish offshore wind farm how prediction risk indices may be related to several levels of forecast uncertainty (and energy imbalances). Wind power ensemble predictions are derived from the transformation of ECMWF and NCEP ensembles of meteorological variables to power, as well as by a lagged average approach alternative. The ability of risk indices calculated from the various types of ensembles forecasts to resolve among situations with different levels of uncertainty is discussed

Exploring Monte Carlo methods

CERN Document Server

Dunn, William L

2012-01-01

Exploring Monte Carlo Methods is a basic text that describes the numerical methods that have come to be known as "Monte Carlo." The book treats the subject generically through the first eight chapters and, thus, should be of use to anyone who wants to learn to use Monte Carlo. The next two chapters focus on applications in nuclear engineering, which are illustrative of uses in other fields. Five appendices are included, which provide useful information on probability distributions, general-purpose Monte Carlo codes for radiation transport, and other matters. The famous "Buffon's needle proble

Using ensemble forecasting for wind power

Energy Technology Data Exchange (ETDEWEB)

Giebel, G.; Landberg, L.; Badger, J. [Risoe National Lab., Roskilde (Denmark); Sattler, K.

2003-07-01

Short-term prediction of wind power has a long tradition in Denmark. It is an essential tool for the operators to keep the grid from becoming unstable in a region like Jutland, where more than 27% of the electricity consumption comes from wind power. This means that the minimum load is already lower than the maximum production from wind energy alone. Danish utilities have therefore used short-term prediction of wind energy since the mid-90ies. However, the accuracy is still far from being sufficient in the eyes of the utilities (used to have load forecasts accurate to within 5% on a one-week horizon). The Ensemble project tries to alleviate the dependency of the forecast quality on one model by using multiple models, and also will investigate the possibilities of using the model spread of multiple models or of dedicated ensemble runs for a prediction of the uncertainty of the forecast. Usually, short-term forecasting works (especially for the horizon beyond 6 hours) by gathering input from a Numerical Weather Prediction (NWP) model. This input data is used together with online data in statistical models (this is the case eg in Zephyr/WPPT) to yield the output of the wind farms or of a whole region for the next 48 hours (only limited by the NWP model horizon). For the accuracy of the final production forecast, the accuracy of the NWP prediction is paramount. While many efforts are underway to increase the accuracy of the NWP forecasts themselves (which ultimately are limited by the amount of computing power available, the lack of a tight observational network on the Atlantic and limited physics modelling), another approach is to use ensembles of different models or different model runs. This can be either an ensemble of different models output for the same area, using different data assimilation schemes and different model physics, or a dedicated ensemble run by a large institution, where the same model is run with slight variations in initial conditions and

Operational hydrological forecasting in Bavaria. Part II: Ensemble forecasting

Science.gov (United States)

Ehret, U.; Vogelbacher, A.; Moritz, K.; Laurent, S.; Meyer, I.; Haag, I.

2009-04-01

In part I of this study, the operational flood forecasting system in Bavaria and an approach to identify and quantify forecast uncertainty was introduced. The approach is split into the calculation of an empirical 'overall error' from archived forecasts and the calculation of an empirical 'model error' based on hydrometeorological forecast tests, where rainfall observations were used instead of forecasts. The 'model error' can especially in upstream catchments where forecast uncertainty is strongly dependent on the current predictability of the atrmosphere be superimposed on the spread of a hydrometeorological ensemble forecast. In Bavaria, two meteorological ensemble prediction systems are currently tested for operational use: the 16-member COSMO-LEPS forecast and a poor man's ensemble composed of DWD GME, DWD Cosmo-EU, NCEP GFS, Aladin-Austria, MeteoSwiss Cosmo-7. The determination of the overall forecast uncertainty is dependent on the catchment characteristics: 1. Upstream catchment with high influence of weather forecast a) A hydrological ensemble forecast is calculated using each of the meteorological forecast members as forcing. b) Corresponding to the characteristics of the meteorological ensemble forecast, each resulting forecast hydrograph can be regarded as equally likely. c) The 'model error' distribution, with parameters dependent on hydrological case and lead time, is added to each forecast timestep of each ensemble member d) For each forecast timestep, the overall (i.e. over all 'model error' distribution of each ensemble member) error distribution is calculated e) From this distribution, the uncertainty range on a desired level (here: the 10% and 90% percentile) is extracted and drawn as forecast envelope. f) As the mean or median of an ensemble forecast does not necessarily exhibit meteorologically sound temporal evolution, a single hydrological forecast termed 'lead forecast' is chosen and shown in addition to the uncertainty bounds. This can be

Specialized Monte Carlo codes versus general-purpose Monte Carlo codes

International Nuclear Information System (INIS)

Moskvin, Vadim; DesRosiers, Colleen; Papiez, Lech; Lu, Xiaoyi

2002-01-01

The possibilities of Monte Carlo modeling for dose calculations and optimization treatment are quite limited in radiation oncology applications. The main reason is that the Monte Carlo technique for dose calculations is time consuming while treatment planning may require hundreds of possible cases of dose simulations to be evaluated for dose optimization. The second reason is that general-purpose codes widely used in practice, require an experienced user to customize them for calculations. This paper discusses the concept of Monte Carlo code design that can avoid the main problems that are preventing wide spread use of this simulation technique in medical physics. (authors)

Exploring diversity in ensemble classification: Applications in large area land cover mapping

Science.gov (United States)

Mellor, Andrew; Boukir, Samia

2017-07-01

Ensemble classifiers, such as random forests, are now commonly applied in the field of remote sensing, and have been shown to perform better than single classifier systems, resulting in reduced generalisation error. Diversity across the members of ensemble classifiers is known to have a strong influence on classification performance - whereby classifier errors are uncorrelated and more uniformly distributed across ensemble members. The relationship between ensemble diversity and classification performance has not yet been fully explored in the fields of information science and machine learning and has never been examined in the field of remote sensing. This study is a novel exploration of ensemble diversity and its link to classification performance, applied to a multi-class canopy cover classification problem using random forests and multisource remote sensing and ancillary GIS data, across seven million hectares of diverse dry-sclerophyll dominated public forests in Victoria Australia. A particular emphasis is placed on analysing the relationship between ensemble diversity and ensemble margin - two key concepts in ensemble learning. The main novelty of our work is on boosting diversity by emphasizing the contribution of lower margin instances used in the learning process. Exploring the influence of tree pruning on diversity is also a new empirical analysis that contributes to a better understanding of ensemble performance. Results reveal insights into the trade-off between ensemble classification accuracy and diversity, and through the ensemble margin, demonstrate how inducing diversity by targeting lower margin training samples is a means of achieving better classifier performance for more difficult or rarer classes and reducing information redundancy in classification problems. Our findings inform strategies for collecting training data and designing and parameterising ensemble classifiers, such as random forests. This is particularly important in large area

Reliability of multi-model and structurally different single-model ensembles

Energy Technology Data Exchange (ETDEWEB)

Yokohata, Tokuta [National Institute for Environmental Studies, Center for Global Environmental Research, Tsukuba, Ibaraki (Japan); Annan, James D.; Hargreaves, Julia C. [Japan Agency for Marine-Earth Science and Technology, Research Institute for Global Change, Yokohama, Kanagawa (Japan); Collins, Matthew [University of Exeter, College of Engineering, Mathematics and Physical Sciences, Exeter (United Kingdom); Jackson, Charles S.; Tobis, Michael [The University of Texas at Austin, Institute of Geophysics, 10100 Burnet Rd., ROC-196, Mail Code R2200, Austin, TX (United States); Webb, Mark J. [Met Office Hadley Centre, Exeter (United Kingdom)

2012-08-15

The performance of several state-of-the-art climate model ensembles, including two multi-model ensembles (MMEs) and four structurally different (perturbed parameter) single model ensembles (SMEs), are investigated for the first time using the rank histogram approach. In this method, the reliability of a model ensemble is evaluated from the point of view of whether the observations can be regarded as being sampled from the ensemble. Our analysis reveals that, in the MMEs, the climate variables we investigated are broadly reliable on the global scale, with a tendency towards overdispersion. On the other hand, in the SMEs, the reliability differs depending on the ensemble and variable field considered. In general, the mean state and historical trend of surface air temperature, and mean state of precipitation are reliable in the SMEs. However, variables such as sea level pressure or top-of-atmosphere clear-sky shortwave radiation do not cover a sufficiently wide range in some. It is not possible to assess whether this is a fundamental feature of SMEs generated with particular model, or a consequence of the algorithm used to select and perturb the values of the parameters. As under-dispersion is a potentially more serious issue when using ensembles to make projections, we recommend the application of rank histograms to assess reliability when designing and running perturbed physics SMEs. (orig.)

On the forecast skill of a convection-permitting ensemble

Science.gov (United States)

Schellander-Gorgas, Theresa; Wang, Yong; Meier, Florian; Weidle, Florian; Wittmann, Christoph; Kann, Alexander

2017-01-01

The 2.5 km convection-permitting (CP) ensemble AROME-EPS (Applications of Research to Operations at Mesoscale - Ensemble Prediction System) is evaluated by comparison with the regional 11 km ensemble ALADIN-LAEF (Aire Limitée Adaption dynamique Développement InterNational - Limited Area Ensemble Forecasting) to show whether a benefit is provided by a CP EPS. The evaluation focuses on the abilities of the ensembles to quantitatively predict precipitation during a 3-month convective summer period over areas consisting of mountains and lowlands. The statistical verification uses surface observations and 1 km × 1 km precipitation analyses, and the verification scores involve state-of-the-art statistical measures for deterministic and probabilistic forecasts as well as novel spatial verification methods. The results show that the convection-permitting ensemble with higher-resolution AROME-EPS outperforms its mesoscale counterpart ALADIN-LAEF for precipitation forecasts. The positive impact is larger for the mountainous areas than for the lowlands. In particular, the diurnal precipitation cycle is improved in AROME-EPS, which leads to a significant improvement of scores at the concerned times of day (up to approximately one-third of the scored verification measure). Moreover, there are advantages for higher precipitation thresholds at small spatial scales, which are due to the improved simulation of the spatial structure of precipitation.

Ensemble computing for the petroleum industry

International Nuclear Information System (INIS)

Annaratone, M.; Dossa, D.

1995-01-01

Computer downsizing is one of the most often used buzzwords in today's competitive business, and the petroleum industry is at the forefront of this revolution. Ensemble computing provides the key for computer downsizing with its first incarnation, i.e., workstation farms. This paper concerns the importance of increasing the productivity cycle and not just the execution time of a job. The authors introduce the concept of ensemble computing and workstation farms. The they discuss how different computing paradigms can be addressed by workstation farms

Ocean Predictability and Uncertainty Forecasts Using Local Ensemble Transfer Kalman Filter (LETKF)

Science.gov (United States)

Wei, M.; Hogan, P. J.; Rowley, C. D.; Smedstad, O. M.; Wallcraft, A. J.; Penny, S. G.

2017-12-01

Ocean predictability and uncertainty are studied with an ensemble system that has been developed based on the US Navy's operational HYCOM using the Local Ensemble Transfer Kalman Filter (LETKF) technology. One of the advantages of this method is that the best possible initial analysis states for the HYCOM forecasts are provided by the LETKF which assimilates operational observations using ensemble method. The background covariance during this assimilation process is implicitly supplied with the ensemble avoiding the difficult task of developing tangent linear and adjoint models out of HYCOM with the complicated hybrid isopycnal vertical coordinate for 4D-VAR. The flow-dependent background covariance from the ensemble will be an indispensable part in the next generation hybrid 4D-Var/ensemble data assimilation system. The predictability and uncertainty for the ocean forecasts are studied initially for the Gulf of Mexico. The results are compared with another ensemble system using Ensemble Transfer (ET) method which has been used in the Navy's operational center. The advantages and disadvantages are discussed.

REAL - Ensemble radar precipitation estimation for hydrology in a mountainous region

OpenAIRE

Germann, Urs; Berenguer Ferrer, Marc; Sempere Torres, Daniel; Zappa, Massimiliano

2009-01-01

An elegant solution to characterise the residual errors in radar precipitation estimates is to generate an ensemble of precipitation fields. The paper proposes a radar ensemble generator designed for usage in the Alps using LU decomposition (REAL), and presents first results from a real-time implementation coupling the radar ensemble with a semi-distributed rainfall–runoff model for flash flood modelling in a steep Alpine catchment. Each member of the radar ensemble is a possible realisati...

Monte Carlo principles and applications

Energy Technology Data Exchange (ETDEWEB)

Raeside, D E [Oklahoma Univ., Oklahoma City (USA). Health Sciences Center

1976-03-01

The principles underlying the use of Monte Carlo methods are explained, for readers who may not be familiar with the approach. The generation of random numbers is discussed, and the connection between Monte Carlo methods and random numbers is indicated. Outlines of two well established Monte Carlo sampling techniques are given, together with examples illustrating their use. The general techniques for improving the efficiency of Monte Carlo calculations are considered. The literature relevant to the applications of Monte Carlo calculations in medical physics is reviewed.

Multi-chain Markov chain Monte Carlo methods for computationally expensive models

Science.gov (United States)

Huang, M.; Ray, J.; Ren, H.; Hou, Z.; Bao, J.

2017-12-01

Markov chain Monte Carlo (MCMC) methods are used to infer model parameters from observational data. The parameters are inferred as probability densities, thus capturing estimation error due to sparsity of the data, and the shortcomings of the model. Multiple communicating chains executing the MCMC method have the potential to explore the parameter space better, and conceivably accelerate the convergence to the final distribution. We present results from tests conducted with the multi-chain method to show how the acceleration occurs i.e., for loose convergence tolerances, the multiple chains do not make much of a difference. The ensemble of chains also seems to have the ability to accelerate the convergence of a few chains that might start from suboptimal starting points. Finally, we show the performance of the chains in the estimation of O(10) parameters using computationally expensive forward models such as the Community Land Model, where the sampling burden is distributed over multiple chains.

Noodles: a tool for visualization of numerical weather model ensemble uncertainty.

Science.gov (United States)

Sanyal, Jibonananda; Zhang, Song; Dyer, Jamie; Mercer, Andrew; Amburn, Philip; Moorhead, Robert J

2010-01-01

Numerical weather prediction ensembles are routinely used for operational weather forecasting. The members of these ensembles are individual simulations with either slightly perturbed initial conditions or different model parameterizations, or occasionally both. Multi-member ensemble output is usually large, multivariate, and challenging to interpret interactively. Forecast meteorologists are interested in understanding the uncertainties associated with numerical weather prediction; specifically variability between the ensemble members. Currently, visualization of ensemble members is mostly accomplished through spaghetti plots of a single mid-troposphere pressure surface height contour. In order to explore new uncertainty visualization methods, the Weather Research and Forecasting (WRF) model was used to create a 48-hour, 18 member parameterization ensemble of the 13 March 1993 "Superstorm". A tool was designed to interactively explore the ensemble uncertainty of three important weather variables: water-vapor mixing ratio, perturbation potential temperature, and perturbation pressure. Uncertainty was quantified using individual ensemble member standard deviation, inter-quartile range, and the width of the 95% confidence interval. Bootstrapping was employed to overcome the dependence on normality in the uncertainty metrics. A coordinated view of ribbon and glyph-based uncertainty visualization, spaghetti plots, iso-pressure colormaps, and data transect plots was provided to two meteorologists for expert evaluation. They found it useful in assessing uncertainty in the data, especially in finding outliers in the ensemble run and therefore avoiding the WRF parameterizations that lead to these outliers. Additionally, the meteorologists could identify spatial regions where the uncertainty was significantly high, allowing for identification of poorly simulated storm environments and physical interpretation of these model issues.

Ensemble Deep Learning for Biomedical Time Series Classification

Directory of Open Access Journals (Sweden)

Lin-peng Jin

2016-01-01

Full Text Available Ensemble learning has been proved to improve the generalization ability effectively in both theory and practice. In this paper, we briefly outline the current status of research on it first. Then, a new deep neural network-based ensemble method that integrates filtering views, local views, distorted views, explicit training, implicit training, subview prediction, and Simple Average is proposed for biomedical time series classification. Finally, we validate its effectiveness on the Chinese Cardiovascular Disease Database containing a large number of electrocardiogram recordings. The experimental results show that the proposed method has certain advantages compared to some well-known ensemble methods, such as Bagging and AdaBoost.

Device and Method for Gathering Ensemble Data Sets

Science.gov (United States)

Racette, Paul E. (Inventor)

2014-01-01

An ensemble detector uses calibrated noise references to produce ensemble sets of data from which properties of non-stationary processes may be extracted. The ensemble detector comprising: a receiver; a switching device coupled to the receiver, the switching device configured to selectively connect each of a plurality of reference noise signals to the receiver; and a gain modulation circuit coupled to the receiver and configured to vary a gain of the receiver based on a forcing signal; whereby the switching device selectively connects each of the plurality of reference noise signals to the receiver to produce an output signal derived from the plurality of reference noise signals and the forcing signal.

Combining 2-m temperature nowcasting and short range ensemble forecasting

Directory of Open Access Journals (Sweden)

A. Kann

2011-12-01

Full Text Available During recent years, numerical ensemble prediction systems have become an important tool for estimating the uncertainties of dynamical and physical processes as represented in numerical weather models. The latest generation of limited area ensemble prediction systems (LAM-EPSs allows for probabilistic forecasts at high resolution in both space and time. However, these systems still suffer from systematic deficiencies. Especially for nowcasting (0–6 h applications the ensemble spread is smaller than the actual forecast error. This paper tries to generate probabilistic short range 2-m temperature forecasts by combining a state-of-the-art nowcasting method and a limited area ensemble system, and compares the results with statistical methods. The Integrated Nowcasting Through Comprehensive Analysis (INCA system, which has been in operation at the Central Institute for Meteorology and Geodynamics (ZAMG since 2006 (Haiden et al., 2011, provides short range deterministic forecasts at high temporal (15 min–60 min and spatial (1 km resolution. An INCA Ensemble (INCA-EPS of 2-m temperature forecasts is constructed by applying a dynamical approach, a statistical approach, and a combined dynamic-statistical method. The dynamical method takes uncertainty information (i.e. ensemble variance from the operational limited area ensemble system ALADIN-LAEF (Aire Limitée Adaptation Dynamique Développement InterNational Limited Area Ensemble Forecasting which is running operationally at ZAMG (Wang et al., 2011. The purely statistical method assumes a well-calibrated spread-skill relation and applies ensemble spread according to the skill of the INCA forecast of the most recent past. The combined dynamic-statistical approach adapts the ensemble variance gained from ALADIN-LAEF with non-homogeneous Gaussian regression (NGR which yields a statistical mbox{correction} of the first and second moment (mean bias and dispersion for Gaussian distributed continuous

Modeling Dynamic Systems with Efficient Ensembles of Process-Based Models.

Directory of Open Access Journals (Sweden)

Nikola Simidjievski

Full Text Available Ensembles are a well established machine learning paradigm, leading to accurate and robust models, predominantly applied to predictive modeling tasks. Ensemble models comprise a finite set of diverse predictive models whose combined output is expected to yield an improved predictive performance as compared to an individual model. In this paper, we propose a new method for learning ensembles of process-based models of dynamic systems. The process-based modeling paradigm employs domain-specific knowledge to automatically learn models of dynamic systems from time-series observational data. Previous work has shown that ensembles based on sampling observational data (i.e., bagging and boosting, significantly improve predictive performance of process-based models. However, this improvement comes at the cost of a substantial increase of the computational time needed for learning. To address this problem, the paper proposes a method that aims at efficiently learning ensembles of process-based models, while maintaining their accurate long-term predictive performance. This is achieved by constructing ensembles with sampling domain-specific knowledge instead of sampling data. We apply the proposed method to and evaluate its performance on a set of problems of automated predictive modeling in three lake ecosystems using a library of process-based knowledge for modeling population dynamics. The experimental results identify the optimal design decisions regarding the learning algorithm. The results also show that the proposed ensembles yield significantly more accurate predictions of population dynamics as compared to individual process-based models. Finally, while their predictive performance is comparable to the one of ensembles obtained with the state-of-the-art methods of bagging and boosting, they are substantially more efficient.

Multi-level quantum monte Carlo wave functions for complex reactions: The decomposition of α-hydroxy-dimethylnitrosamine

NARCIS (Netherlands)

Fracchia, F.; Filippi, Claudia; Amovilli, C.

2014-01-01

We present here several novel features of our recently proposed Jastrow linear generalized valence bond (J-LGVB) wave functions, which allow a consistently accurate description of complex potential energy surfaces (PES) of medium-large systems within quantum Monte Carlo (QMC). In particular, we

JEnsembl: a version-aware Java API to Ensembl data systems.

Science.gov (United States)

Paterson, Trevor; Law, Andy

2012-11-01

The Ensembl Project provides release-specific Perl APIs for efficient high-level programmatic access to data stored in various Ensembl database schema. Although Perl scripts are perfectly suited for processing large volumes of text-based data, Perl is not ideal for developing large-scale software applications nor embedding in graphical interfaces. The provision of a novel Java API would facilitate type-safe, modular, object-orientated development of new Bioinformatics tools with which to access, analyse and visualize Ensembl data. The JEnsembl API implementation provides basic data retrieval and manipulation functionality from the Core, Compara and Variation databases for all species in Ensembl and EnsemblGenomes and is a platform for the development of a richer API to Ensembl datasources. The JEnsembl architecture uses a text-based configuration module to provide evolving, versioned mappings from database schema to code objects. A single installation of the JEnsembl API can therefore simultaneously and transparently connect to current and previous database instances (such as those in the public archive) thus facilitating better analysis repeatability and allowing 'through time' comparative analyses to be performed. Project development, released code libraries, Maven repository and documentation are hosted at SourceForge (http://jensembl.sourceforge.net).

Dispersion of aerosol particles in the free atmosphere using ensemble forecasts

Directory of Open Access Journals (Sweden)

T. Haszpra

2013-10-01

Full Text Available The dispersion of aerosol particle pollutants is studied using 50 members of an ensemble forecast in the example of a hypothetical free atmospheric emission above Fukushima over a period of 2.5 days. Considerable differences are found among the dispersion predictions of the different ensemble members, as well as between the ensemble mean and the deterministic result at the end of the observation period. The variance is found to decrease with the particle size. The geographical area where a threshold concentration is exceeded in at least one ensemble member expands to a 5–10 times larger region than the area from the deterministic forecast, both for air column "concentration" and in the "deposition" field. We demonstrate that the root-mean-square distance of any particle from its own clones in the ensemble members can reach values on the order of one thousand kilometers. Even the centers of mass of the particle cloud of the ensemble members deviate considerably from that obtained by the deterministic forecast. All these indicate that an investigation of the dispersion of aerosol particles in the spirit of ensemble forecast contains useful hints for the improvement of risk assessment.

11th International Conference on Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing

CERN Document Server

Nuyens, Dirk

2016-01-01

This book presents the refereed proceedings of the Eleventh International Conference on Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing that was held at the University of Leuven (Belgium) in April 2014. These biennial conferences are major events for Monte Carlo and quasi-Monte Carlo researchers. The proceedings include articles based on invited lectures as well as carefully selected contributed papers on all theoretical aspects and applications of Monte Carlo and quasi-Monte Carlo methods. Offering information on the latest developments in these very active areas, this book is an excellent reference resource for theoreticians and practitioners interested in solving high-dimensional computational problems, arising, in particular, in finance, statistics and computer graphics.

Orbital magnetism in ensembles of ballistic billiards

International Nuclear Information System (INIS)

Ullmo, D.; Richter, K.; Jalabert, R.A.

1993-01-01

The magnetic response of ensembles of small two-dimensional structures at finite temperatures is calculated. Using semiclassical methods and numerical calculation it is demonstrated that only short classical trajectories are relevant. The magnetic susceptibility is enhanced in regular systems, where these trajectories appear in families. For ensembles of squares large paramagnetic susceptibility is obtained, in good agreement with recent measurements in the ballistic regime. (authors). 20 refs., 2 figs

Overview and applications of the Monte Carlo radiation transport kit at LLNL

International Nuclear Information System (INIS)

Sale, K. E.

1999-01-01

Modern Monte Carlo radiation transport codes can be applied to model most applications of radiation, from optical to TeV photons, from thermal neutrons to heavy ions. Simulations can include any desired level of detail in three-dimensional geometries using the right level of detail in the reaction physics. The technology areas to which we have applied these codes include medical applications, defense, safety and security programs, nuclear safeguards and industrial and research system design and control. The main reason such applications are interesting is that by using these tools substantial savings of time and effort (i.e. money) can be realized. In addition it is possible to separate out and investigate computationally effects which can not be isolated and studied in experiments. In model calculations, just as in real life, one must take care in order to get the correct answer to the right question. Advancing computing technology allows extensions of Monte Carlo applications in two directions. First, as computers become more powerful more problems can be accurately modeled. Second, as computing power becomes cheaper Monte Carlo methods become accessible more widely. An overview of the set of Monte Carlo radiation transport tools in use a LLNL will be presented along with a few examples of applications and future directions

Ensemble dispersion forecasting - Part 2. Application and evaluation

DEFF Research Database (Denmark)

Galmarini, S.; Bianconi, R.; Addis, R.

2004-01-01

of the dispersion of ETEX release 1 and the model ensemble is compared with the monitoring data. The scope of the comparison is to estimate to what extent the ensemble analysis is an improvement with respect to the single model results and represents a superior analysis of the process evolution. (C) 2004 Elsevier...

A variational ensemble scheme for noisy image data assimilation

Science.gov (United States)

Yang, Yin; Robinson, Cordelia; Heitz, Dominique; Mémin, Etienne

2014-05-01

Data assimilation techniques aim at recovering a system state variables trajectory denoted as X, along time from partially observed noisy measurements of the system denoted as Y. These procedures, which couple dynamics and noisy measurements of the system, fulfill indeed a twofold objective. On one hand, they provide a denoising - or reconstruction - procedure of the data through a given model framework and on the other hand, they provide estimation procedures for unknown parameters of the dynamics. A standard variational data assimilation problem can be formulated as the minimization of the following objective function with respect to the initial discrepancy, η, from the background initial guess: δ« J(η(x)) = 1∥Xb (x) - X (t ,x)∥2 + 1 tf∥H(X (t,x ))- Y (t,x)∥2dt. 2 0 0 B 2 t0 R (1) where the observation operator H links the state variable and the measurements. The cost function can be interpreted as the log likelihood function associated to the a posteriori distribution of the state given the past history of measurements and the background. In this work, we aim at studying ensemble based optimal control strategies for data assimilation. Such formulation nicely combines the ingredients of ensemble Kalman filters and variational data assimilation (4DVar). It is also formulated as the minimization of the objective function (1), but similarly to ensemble filter, it introduces in its objective function an empirical ensemble-based background-error covariance defined as: B ≡ )(Xb - )T>. (2) Thus, it works in an off-line smoothing mode rather than on the fly like sequential filters. Such resulting ensemble variational data assimilation technique corresponds to a relatively new family of methods [1,2,3]. It presents two main advantages: first, it does not require anymore to construct the adjoint of the dynamics tangent linear operator, which is a considerable advantage with respect to the method's implementation, and second, it enables the handling of a flow

Ensemble atmospheric dispersion modeling for emergency response consequence assessments

International Nuclear Information System (INIS)

Addis, R.P.; Buckley, R.L.

2003-01-01

Full text: Prognostic atmospheric dispersion models are used to generate consequence assessments, which assist decision-makers in the event of a release from a nuclear facility. Differences in the forecast wind fields generated by various meteorological agencies, differences in the transport and diffusion models themselves, as well as differences in the way these models treat the release source term, all may result in differences in the simulated plumes. This talk will address the U.S. participation in the European ENSEMBLE project, and present a perspective an how ensemble techniques may be used to enable atmospheric modelers to provide decision-makers with a more realistic understanding of how both the atmosphere and the models behave. Meteorological forecasts generated by numerical models from national and multinational meteorological agencies provide individual realizations of three-dimensional, time dependent atmospheric wind fields. These wind fields may be used to drive atmospheric dispersion (transport and diffusion) models, or they may be used to initiate other, finer resolution meteorological models, which in turn drive dispersion models. Many modeling agencies now utilize ensemble-modeling techniques to determine how sensitive the prognostic fields are to minor perturbations in the model parameters. However, the European Union programs RTMOD and ENSEMBLE are the first projects to utilize a WEB based ensemble approach to interpret the output from atmospheric dispersion models. The ensembles produced are different from those generated by meteorological forecasting centers in that they are ensembles of dispersion model outputs from many different atmospheric transport and diffusion models utilizing prognostic atmospheric fields from several different forecast centers. As such, they enable a decision-maker to consider the uncertainty in the plume transport and growth as a result of the differences in the forecast wind fields as well as the differences in the

Benchmarking Commercial Conformer Ensemble Generators.

Science.gov (United States)

Friedrich, Nils-Ole; de Bruyn Kops, Christina; Flachsenberg, Florian; Sommer, Kai; Rarey, Matthias; Kirchmair, Johannes

2017-11-27

We assess and compare the performance of eight commercial conformer ensemble generators (ConfGen, ConfGenX, cxcalc, iCon, MOE LowModeMD, MOE Stochastic, MOE Conformation Import, and OMEGA) and one leading free algorithm, the distance geometry algorithm implemented in RDKit. The comparative study is based on a new version of the Platinum Diverse Dataset, a high-quality benchmarking dataset of 2859 protein-bound ligand conformations extracted from the PDB. Differences in the performance of commercial algorithms are much smaller than those observed for free algorithms in our previous study (J. Chem. Inf. 2017, 57, 529-539). For commercial algorithms, the median minimum root-mean-square deviations measured between protein-bound ligand conformations and ensembles of a maximum of 250 conformers are between 0.46 and 0.61 Å. Commercial conformer ensemble generators are characterized by their high robustness, with at least 99% of all input molecules successfully processed and few or even no substantial geometrical errors detectable in their output conformations. The RDKit distance geometry algorithm (with minimization enabled) appears to be a good free alternative since its performance is comparable to that of the midranked commercial algorithms. Based on a statistical analysis, we elaborate on which algorithms to use and how to parametrize them for best performance in different application scenarios.

Mass Conservation and Positivity Preservation with Ensemble-type Kalman Filter Algorithms

Science.gov (United States)

Janjic, Tijana; McLaughlin, Dennis B.; Cohn, Stephen E.; Verlaan, Martin

2013-01-01

Maintaining conservative physical laws numerically has long been recognized as being important in the development of numerical weather prediction (NWP) models. In the broader context of data assimilation, concerted efforts to maintain conservation laws numerically and to understand the significance of doing so have begun only recently. In order to enforce physically based conservation laws of total mass and positivity in the ensemble Kalman filter, we incorporate constraints to ensure that the filter ensemble members and the ensemble mean conserve mass and remain nonnegative through measurement updates. We show that the analysis steps of ensemble transform Kalman filter (ETKF) algorithm and ensemble Kalman filter algorithm (EnKF) can conserve the mass integral, but do not preserve positivity. Further, if localization is applied or if negative values are simply set to zero, then the total mass is not conserved either. In order to ensure mass conservation, a projection matrix that corrects for localization effects is constructed. In order to maintain both mass conservation and positivity preservation through the analysis step, we construct a data assimilation algorithms based on quadratic programming and ensemble Kalman filtering. Mass and positivity are both preserved by formulating the filter update as a set of quadratic programming problems that incorporate constraints. Some simple numerical experiments indicate that this approach can have a significant positive impact on the posterior ensemble distribution, giving results that are more physically plausible both for individual ensemble members and for the ensemble mean. The results show clear improvements in both analyses and forecasts, particularly in the presence of localized features. Behavior of the algorithm is also tested in presence of model error.

Ensembl Genomes 2016: more genomes, more complexity.

Science.gov (United States)

Kersey, Paul Julian; Allen, James E; Armean, Irina; Boddu, Sanjay; Bolt, Bruce J; Carvalho-Silva, Denise; Christensen, Mikkel; Davis, Paul; Falin, Lee J; Grabmueller, Christoph; Humphrey, Jay; Kerhornou, Arnaud; Khobova, Julia; Aranganathan, Naveen K; Langridge, Nicholas; Lowy, Ernesto; McDowall, Mark D; Maheswari, Uma; Nuhn, Michael; Ong, Chuang Kee; Overduin, Bert; Paulini, Michael; Pedro, Helder; Perry, Emily; Spudich, Giulietta; Tapanari, Electra; Walts, Brandon; Williams, Gareth; Tello-Ruiz, Marcela; Stein, Joshua; Wei, Sharon; Ware, Doreen; Bolser, Daniel M; Howe, Kevin L; Kulesha, Eugene; Lawson, Daniel; Maslen, Gareth; Staines, Daniel M

2016-01-04

Ensembl Genomes (http://www.ensemblgenomes.org) is an integrating resource for genome-scale data from non-vertebrate species, complementing the resources for vertebrate genomics developed in the context of the Ensembl project (http://www.ensembl.org). Together, the two resources provide a consistent set of programmatic and interactive interfaces to a rich range of data including reference sequence, gene models, transcriptional data, genetic variation and comparative analysis. This paper provides an update to the previous publications about the resource, with a focus on recent developments. These include the development of new analyses and views to represent polyploid genomes (of which bread wheat is the primary exemplar); and the continued up-scaling of the resource, which now includes over 23 000 bacterial genomes, 400 fungal genomes and 100 protist genomes, in addition to 55 genomes from invertebrate metazoa and 39 genomes from plants. This dramatic increase in the number of included genomes is one part of a broader effort to automate the integration of archival data (genome sequence, but also associated RNA sequence data and variant calls) within the context of reference genomes and make it available through the Ensembl user interfaces. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

Conductor gestures influence evaluations of ensemble performance

Directory of Open Access Journals (Sweden)

Steven eMorrison

2014-07-01

Full Text Available Previous research has found that listener evaluations of ensemble performances vary depending on the expressivity of the conductor’s gestures, even when performances are otherwise identical. It was the purpose of the present study to test whether this effect of visual information was evident in the evaluation of specific aspects of ensemble performance, articulation and dynamics. We constructed a set of 32 music performances that combined auditory and visual information and were designed to feature a high degree of contrast along one of two target characteristics: articulation and dynamics. We paired each of four music excerpts recorded by a chamber ensemble in both a high- and low-contrast condition with video of four conductors demonstrating high- and low-contrast gesture specifically appropriate to either articulation or dynamics. Using one of two equivalent test forms, college music majors and nonmajors (N = 285 viewed sixteen 30-second performances and evaluated the quality of the ensemble’s articulation, dynamics, technique and tempo along with overall expressivity. Results showed significantly higher evaluations for performances featuring high rather than low conducting expressivity regardless of the ensemble’s performance quality. Evaluations for both articulation and dynamics were strongly and positively correlated with evaluations of overall ensemble expressivity.

Curve Boxplot: Generalization of Boxplot for Ensembles of Curves.

Science.gov (United States)

Mirzargar, Mahsa; Whitaker, Ross T; Kirby, Robert M

2014-12-01

In simulation science, computational scientists often study the behavior of their simulations by repeated solutions with variations in parameters and/or boundary values or initial conditions. Through such simulation ensembles, one can try to understand or quantify the variability or uncertainty in a solution as a function of the various inputs or model assumptions. In response to a growing interest in simulation ensembles, the visualization community has developed a suite of methods for allowing users to observe and understand the properties of these ensembles in an efficient and effective manner. An important aspect of visualizing simulations is the analysis of derived features, often represented as points, surfaces, or curves. In this paper, we present a novel, nonparametric method for summarizing ensembles of 2D and 3D curves. We propose an extension of a method from descriptive statistics, data depth, to curves. We also demonstrate a set of rendering and visualization strategies for showing rank statistics of an ensemble of curves, which is a generalization of traditional whisker plots or boxplots to multidimensional curves. Results are presented for applications in neuroimaging, hurricane forecasting and fluid dynamics.

Conservation of Mass and Preservation of Positivity with Ensemble-Type Kalman Filter Algorithms

Science.gov (United States)

Janjic, Tijana; Mclaughlin, Dennis; Cohn, Stephen E.; Verlaan, Martin

2014-01-01

This paper considers the incorporation of constraints to enforce physically based conservation laws in the ensemble Kalman filter. In particular, constraints are used to ensure that the ensemble members and the ensemble mean conserve mass and remain nonnegative through measurement updates. In certain situations filtering algorithms such as the ensemble Kalman filter (EnKF) and ensemble transform Kalman filter (ETKF) yield updated ensembles that conserve mass but are negative, even though the actual states must be nonnegative. In such situations if negative values are set to zero, or a log transform is introduced, the total mass will not be conserved. In this study, mass and positivity are both preserved by formulating the filter update as a set of quadratic programming problems that incorporate non-negativity constraints. Simple numerical experiments indicate that this approach can have a significant positive impact on the posterior ensemble distribution, giving results that are more physically plausible both for individual ensemble members and for the ensemble mean. In two examples, an update that includes a non-negativity constraint is able to properly describe the transport of a sharp feature (e.g., a triangle or cone). A number of implementation questions still need to be addressed, particularly the need to develop a computationally efficient quadratic programming update for large ensemble.

Momentum distribution functions in ensembles: the inequivalence of microcannonical and canonical ensembles in a finite ultracold system.

Science.gov (United States)

Wang, Pei; Xianlong, Gao; Li, Haibin

2013-08-01

It is demonstrated in many thermodynamic textbooks that the equivalence of the different ensembles is achieved in the thermodynamic limit. In this present work we discuss the inequivalence of microcanonical and canonical ensembles in a finite ultracold system at low energies. We calculate the microcanonical momentum distribution function (MDF) in a system of identical fermions (bosons). We find that the microcanonical MDF deviates from the canonical one, which is the Fermi-Dirac (Bose-Einstein) function, in a finite system at low energies where the single-particle density of states and its inverse are finite.

An educational model for ensemble streamflow simulation and uncertainty analysis

Directory of Open Access Journals (Sweden)

A. AghaKouchak

2013-02-01

Full Text Available This paper presents the hands-on modeling toolbox, HBV-Ensemble, designed as a complement to theoretical hydrology lectures, to teach hydrological processes and their uncertainties. The HBV-Ensemble can be used for in-class lab practices and homework assignments, and assessment of students' understanding of hydrological processes. Using this modeling toolbox, students can gain more insights into how hydrological processes (e.g., precipitation, snowmelt and snow accumulation, soil moisture, evapotranspiration and runoff generation are interconnected. The educational toolbox includes a MATLAB Graphical User Interface (GUI and an ensemble simulation scheme that can be used for teaching uncertainty analysis, parameter estimation, ensemble simulation and model sensitivity. HBV-Ensemble was administered in a class for both in-class instruction and a final project, and students submitted their feedback about the toolbox. The results indicate that this educational software had a positive impact on students understanding and knowledge of uncertainty in hydrological modeling.

A Hyper-Heuristic Ensemble Method for Static Job-Shop Scheduling.

Science.gov (United States)

Hart, Emma; Sim, Kevin

2016-01-01

We describe a new hyper-heuristic method NELLI-GP for solving job-shop scheduling problems (JSSP) that evolves an ensemble of heuristics. The ensemble adopts a divide-and-conquer approach in which each heuristic solves a unique subset of the instance set considered. NELLI-GP extends an existing ensemble method called NELLI by introducing a novel heuristic generator that evolves heuristics composed of linear sequences of dispatching rules: each rule is represented using a tree structure and is itself evolved. Following a training period, the ensemble is shown to outperform both existing dispatching rules and a standard genetic programming algorithm on a large set of new test instances. In addition, it obtains superior results on a set of 210 benchmark problems from the literature when compared to two state-of-the-art hyper-heuristic approaches. Further analysis of the relationship between heuristics in the evolved ensemble and the instances each solves provides new insights into features that might describe similar instances.

Semiclassical Monte Carlo simulation studies of spin dephasing in InP and InSb nanowires

Directory of Open Access Journals (Sweden)

Ashish Kumar

2012-03-01

Full Text Available We use semiclassical Monte Carlo approach to investigate spin polarized transport in InP and InSb nanowires. D’yakonov-Perel (DP relaxation and Elliott-Yafet (EY relaxation are the two main relaxation mechanisms for spin dephasing in III-V channels. The DP relaxation occurs because of bulk inversion asymmetry (Dresselhaus spin-orbit interaction and structural inversion asymmetry (Rashba spin-orbit interaction. The injection polarization direction studied is that along the length of the channel. The dephasing rate is found to be very strong for InSb as compared to InP which has larger spin dephasing lengths. The ensemble averaged spin components vary differently for both InP and InSb nanowires. The steady state spin distribution also shows a difference between the two III-V nanowires.

Enhancing COSMO-DE ensemble forecasts by inexpensive techniques

Directory of Open Access Journals (Sweden)

Zied Ben Bouallègue

2013-02-01

Full Text Available COSMO-DE-EPS, a convection-permitting ensemble prediction system based on the high-resolution numerical weather prediction model COSMO-DE, is pre-operational since December 2010, providing probabilistic forecasts which cover Germany. This ensemble system comprises 20 members based on variations of the lateral boundary conditions, the physics parameterizations and the initial conditions. In order to increase the sample size in a computationally inexpensive way, COSMO-DE-EPS is combined with alternative ensemble techniques: the neighborhood method and the time-lagged approach. Their impact on the quality of the resulting probabilistic forecasts is assessed. Objective verification is performed over a six months period, scores based on the Brier score and its decomposition are shown for June 2011. The combination of the ensemble system with the alternative approaches improves probabilistic forecasts of precipitation in particular for high precipitation thresholds. Moreover, combining COSMO-DE-EPS with only the time-lagged approach improves the skill of area probabilities for precipitation and does not deteriorate the skill of 2 m-temperature and wind gusts forecasts.

Realization of Deutsch-like algorithm using ensemble computing

International Nuclear Information System (INIS)

Wei Daxiu; Luo Jun; Sun Xianping; Zeng Xizhi

2003-01-01

The Deutsch-like algorithm [Phys. Rev. A. 63 (2001) 034101] distinguishes between even and odd query functions using fewer function calls than its possible classical counterpart in a two-qubit system. But the similar method cannot be applied to a multi-qubit system. We propose a new approach for solving Deutsch-like problem using ensemble computing. The proposed algorithm needs an ancillary qubit and can be easily extended to multi-qubit system with one query. Our ensemble algorithm beginning with a easily-prepared initial state has three main steps. The classifications of the functions can be obtained directly from the spectra of the ancilla qubit. We also demonstrate the new algorithm in a four-qubit molecular system using nuclear magnetic resonance (NMR). One hydrogen and three carbons are selected as the four qubits, and one of carbons is ancilla qubit. We choice two unitary transformations, corresponding to two functions (one odd function and one even function), to validate the ensemble algorithm. The results show that our experiment is successfully and our ensemble algorithm for solving the Deutsch-like problem is virtual

Spectral statistics in semiclassical random-matrix ensembles

International Nuclear Information System (INIS)

Feingold, M.; Leitner, D.M.; Wilkinson, M.

1991-01-01

A novel random-matrix ensemble is introduced which mimics the global structure inherent in the Hamiltonian matrices of autonomous, ergodic systems. Changes in its parameters induce a transition between a Poisson and a Wigner distribution for the level spacings, P(s). The intermediate distributions are uniquely determined by a single scaling variable. Semiclassical constraints force the ensemble to be in a regime with Wigner P(s) for systems with more than two freedoms

Multivariate localization methods for ensemble Kalman filtering

OpenAIRE

S. Roh; M. Jun; I. Szunyogh; M. G. Genton

2015-01-01

In ensemble Kalman filtering (EnKF), the small number of ensemble members that is feasible to use in a practical data assimilation application leads to sampling variability of the estimates of the background error covariances. The standard approach to reducing the effects of this sampling variability, which has also been found to be highly efficient in improving the performance of EnKF, is the localization of the estimates of the covariances. One family of ...

Decimated Input Ensembles for Improved Generalization

Science.gov (United States)

Tumer, Kagan; Oza, Nikunj C.; Norvig, Peter (Technical Monitor)

1999-01-01

Recently, many researchers have demonstrated that using classifier ensembles (e.g., averaging the outputs of multiple classifiers before reaching a classification decision) leads to improved performance for many difficult generalization problems. However, in many domains there are serious impediments to such "turnkey" classification accuracy improvements. Most notable among these is the deleterious effect of highly correlated classifiers on the ensemble performance. One particular solution to this problem is generating "new" training sets by sampling the original one. However, with finite number of patterns, this causes a reduction in the training patterns each classifier sees, often resulting in considerably worsened generalization performance (particularly for high dimensional data domains) for each individual classifier. Generally, this drop in the accuracy of the individual classifier performance more than offsets any potential gains due to combining, unless diversity among classifiers is actively promoted. In this work, we introduce a method that: (1) reduces the correlation among the classifiers; (2) reduces the dimensionality of the data, thus lessening the impact of the 'curse of dimensionality'; and (3) improves the classification performance of the ensemble.

Tailored Random Graph Ensembles

International Nuclear Information System (INIS)

Roberts, E S; Annibale, A; Coolen, A C C

2013-01-01

Tailored graph ensembles are a developing bridge between biological networks and statistical mechanics. The aim is to use this concept to generate a suite of rigorous tools that can be used to quantify and compare the topology of cellular signalling networks, such as protein-protein interaction networks and gene regulation networks. We calculate exact and explicit formulae for the leading orders in the system size of the Shannon entropies of random graph ensembles constrained with degree distribution and degree-degree correlation. We also construct an ergodic detailed balance Markov chain with non-trivial acceptance probabilities which converges to a strictly uniform measure and is based on edge swaps that conserve all degrees. The acceptance probabilities can be generalized to define Markov chains that target any alternative desired measure on the space of directed or undirected graphs, in order to generate graphs with more sophisticated topological features.

Deviations from Wick's theorem in the canonical ensemble

Science.gov (United States)

Schönhammer, K.

2017-07-01

Wick's theorem for the expectation values of products of field operators for a system of noninteracting fermions or bosons plays an important role in the perturbative approach to the quantum many-body problem. A finite-temperature version holds in the framework of the grand canonical ensemble, but not for the canonical ensemble appropriate for systems with fixed particle number such as ultracold quantum gases in optical lattices. Here we present formulas for expectation values of products of field operators in the canonical ensemble using a method in the spirit of Gaudin's proof of Wick's theorem for the grand canonical case. The deviations from Wick's theorem are examined quantitatively for two simple models of noninteracting fermions.

Stochastic Simulation of Biomolecular Reaction Networks Using the Biomolecular Network Simulator Software

National Research Council Canada - National Science Library

Frazier, John; Chusak, Yaroslav; Foy, Brent

2008-01-01

.... The software uses either exact or approximate stochastic simulation algorithms for generating Monte Carlo trajectories that describe the time evolution of the behavior of biomolecular reaction networks...

Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory.

Science.gov (United States)

Tiwari, Ambuj; Ensing, Bernd

2016-12-22

Outer sphere electron transfer between two ions in aqueous solution is a rare event on the time scale of first principles molecular dynamics simulations. We have used transition path sampling to generate an ensemble of reactive trajectories of the self-exchange reaction between a pair of Ru 2+ and Ru 3+ ions in water. To distinguish between the reactant and product states, we use as an order parameter the position of the maximally localised Wannier center associated with the transferring electron. This allows us to align the trajectories with respect to the moment of barrier crossing and compute statistical averages over the path ensemble. We compare our order parameter with two typical reaction coordinates used in applications of Marcus theory of electron transfer: the vertical gap energy and the solvent electrostatic potential at the ions.

Preferences of and Attitudes toward Treble Choral Ensembles

Science.gov (United States)

Wilson, Jill M.

2012-01-01

In choral ensembles, a pursuit where females far outnumber males, concern exists that females are being devalued. Attitudes of female choral singers may be negatively affected by the gender imbalance that exists in mixed choirs and by the placement of the mixed choir as the most select ensemble in a program. The purpose of this research was to…

A note on the multi model super ensemble technique for reducing forecast errors

International Nuclear Information System (INIS)

Kantha, L.; Carniel, S.; Sclavo, M.

2008-01-01

The multi model super ensemble (S E) technique has been used with considerable success to improve meteorological forecasts and is now being applied to ocean models. Although the technique has been shown to produce deterministic forecasts that can be superior to the individual models in the ensemble or a simple multi model ensemble forecast, there is a clear need to understand its strengths and limitations. This paper is an attempt to do so in simple, easily understood contexts. The results demonstrate that the S E forecast is almost always better than the simple ensemble forecast, the degree of improvement depending on the properties of the models in the ensemble. However, the skill of the S E forecast with respect to the true forecast depends on a number of factors, principal among which is the skill of the models in the ensemble. As can be expected, if the ensemble consists of models with poor skill, the S E forecast will also be poor, although better than the ensemble forecast. On the other hand, the inclusion of even a single skillful model in the ensemble increases the forecast skill significantly.

Implementation of the n-body Monte-Carlo event generator into the Geant4 toolkit for photonuclear studies

Energy Technology Data Exchange (ETDEWEB)

Luo, Wen, E-mail: wenluo-ok@163.com [School of Nuclear Science and Technology, University of South China, Hengyang 421001 (China); Lan, Hao-yang [School of Nuclear Science and Technology, University of South China, Hengyang 421001 (China); Xu, Yi; Balabanski, Dimiter L. [Extreme Light Infrastructure-Nuclear Physics, “Horia Hulubei” National Institute for Physics and Nuclear Engineering (IFIN-HH), 30 Reactorului, 077125 Bucharest-Magurele (Romania)

2017-03-21

A data-based Monte Carlo simulation algorithm, Geant4-GENBOD, was developed by coupling the n-body Monte-Carlo event generator to the Geant4 toolkit, aiming at accurate simulations of specific photonuclear reactions for diverse photonuclear physics studies. Good comparisons of Geant4-GENBOD calculations with reported measurements of photo-neutron production cross-sections and yields, and with reported energy spectra of the {sup 6}Li(n,α)t reaction were performed. Good agreements between the calculations and experimental data were found and the validation of the developed program was verified consequently. Furthermore, simulations for the {sup 92}Mo(γ,p) reaction of astrophysics relevance and photo-neutron production of {sup 99}Mo/{sup 99m}Tc and {sup 225}Ra/{sup 225}Ac radioisotopes were investigated, which demonstrate the applicability of this program. We conclude that the Geant4-GENBOD is a reliable tool for study of the emerging experiment programs at high-intensity γ-beam laboratories, such as the Extreme Light Infrastructure – Nuclear Physics facility and the High Intensity Gamma-Ray Source at Duke University.

Monte Carlo validation experiments for the gas Cherenkov detectors at the National Ignition Facility and Omega

Energy Technology Data Exchange (ETDEWEB)

Rubery, M. S.; Horsfield, C. J. [Plasma Physics Department, AWE plc, Reading RG7 4PR (United Kingdom); Herrmann, H.; Kim, Y.; Mack, J. M.; Young, C.; Evans, S.; Sedillo, T.; McEvoy, A.; Caldwell, S. E. [Plasma Physics Department, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Grafil, E.; Stoeffl, W. [Physics, Lawrence Livermore National Laboratory, Livermore, California 94551 (United States); Milnes, J. S. [Photek Limited UK, 26 Castleham Road, St. Leonards-on-sea TN38 9NS (United Kingdom)

2013-07-15

The gas Cherenkov detectors at NIF and Omega measure several ICF burn characteristics by detecting multi-MeV nuclear γ emissions from the implosion. Of primary interest are γ bang-time (GBT) and burn width defined as the time between initial laser-plasma interaction and peak in the fusion reaction history and the FWHM of the reaction history respectively. To accurately calculate such parameters the collaboration relies on Monte Carlo codes, such as GEANT4 and ACCEPT, for diagnostic properties that cannot be measured directly. This paper describes a series of experiments performed at the High Intensity γ Source (HIγS) facility at Duke University to validate the geometries and material data used in the Monte Carlo simulations. Results published here show that model-driven parameters such as intensity and temporal response can be used with less than 50% uncertainty for all diagnostics and facilities.

A probability-conserving cross-section biasing mechanism for variance reduction in Monte Carlo particle transport calculations

Energy Technology Data Exchange (ETDEWEB)

Mendenhall, Marcus H., E-mail: marcus.h.mendenhall@vanderbilt.edu [Vanderbilt University, Department of Electrical Engineering, P.O. Box 351824B, Nashville, TN 37235 (United States); Weller, Robert A., E-mail: robert.a.weller@vanderbilt.edu [Vanderbilt University, Department of Electrical Engineering, P.O. Box 351824B, Nashville, TN 37235 (United States)

2012-03-01

In Monte Carlo particle transport codes, it is often important to adjust reaction cross-sections to reduce the variance of calculations of relatively rare events, in a technique known as non-analog Monte Carlo. We present the theory and sample code for a Geant4 process which allows the cross-section of a G4VDiscreteProcess to be scaled, while adjusting track weights so as to mitigate the effects of altered primary beam depletion induced by the cross-section change. This makes it possible to increase the cross-section of nuclear reactions by factors exceeding 10{sup 4} (in appropriate cases), without distorting the results of energy deposition calculations or coincidence rates. The procedure is also valid for bias factors less than unity, which is useful in problems that involve the computation of particle penetration deep into a target (e.g. atmospheric showers or shielding studies).

A probability-conserving cross-section biasing mechanism for variance reduction in Monte Carlo particle transport calculations

International Nuclear Information System (INIS)

Mendenhall, Marcus H.; Weller, Robert A.

2012-01-01

In Monte Carlo particle transport codes, it is often important to adjust reaction cross-sections to reduce the variance of calculations of relatively rare events, in a technique known as non-analog Monte Carlo. We present the theory and sample code for a Geant4 process which allows the cross-section of a G4VDiscreteProcess to be scaled, while adjusting track weights so as to mitigate the effects of altered primary beam depletion induced by the cross-section change. This makes it possible to increase the cross-section of nuclear reactions by factors exceeding 10 4 (in appropriate cases), without distorting the results of energy deposition calculations or coincidence rates. The procedure is also valid for bias factors less than unity, which is useful in problems that involve the computation of particle penetration deep into a target (e.g. atmospheric showers or shielding studies).

A method to encapsulate model structural uncertainty in ensemble projections of future climate: EPIC v1.0

Science.gov (United States)

Lewis, Jared; Bodeker, Greg E.; Kremser, Stefanie; Tait, Andrew

2017-12-01

A method, based on climate pattern scaling, has been developed to expand a small number of projections of fields of a selected climate variable (X) into an ensemble that encapsulates a wide range of indicative model structural uncertainties. The method described in this paper is referred to as the Ensemble Projections Incorporating Climate model uncertainty (EPIC) method. Each ensemble member is constructed by adding contributions from (1) a climatology derived from observations that represents the time-invariant part of the signal; (2) a contribution from forced changes in X, where those changes can be statistically related to changes in global mean surface temperature (Tglobal); and (3) a contribution from unforced variability that is generated by a stochastic weather generator. The patterns of unforced variability are also allowed to respond to changes in Tglobal. The statistical relationships between changes in X (and its patterns of variability) and Tglobal are obtained in a training phase. Then, in an implementation phase, 190 simulations of Tglobal are generated using a simple climate model tuned to emulate 19 different global climate models (GCMs) and 10 different carbon cycle models. Using the generated Tglobal time series and the correlation between the forced changes in X and Tglobal, obtained in the training phase, the forced change in the X field can be generated many times using Monte Carlo analysis. A stochastic weather generator is used to generate realistic representations of weather which include spatial coherence. Because GCMs and regional climate models (RCMs) are less likely to correctly represent unforced variability compared to observations, the stochastic weather generator takes as input measures of variability derived from observations, but also responds to forced changes in climate in a way that is consistent with the RCM projections. This approach to generating a large ensemble of projections is many orders of magnitude more

Ensemble prediction of floods – catchment non-linearity and forecast probabilities

Directory of Open Access Journals (Sweden)

C. Reszler

2007-07-01

Full Text Available Quantifying the uncertainty of flood forecasts by ensemble methods is becoming increasingly important for operational purposes. The aim of this paper is to examine how the ensemble distribution of precipitation forecasts propagates in the catchment system, and to interpret the flood forecast probabilities relative to the forecast errors. We use the 622 km2 Kamp catchment in Austria as an example where a comprehensive data set, including a 500 yr and a 1000 yr flood, is available. A spatially-distributed continuous rainfall-runoff model is used along with ensemble and deterministic precipitation forecasts that combine rain gauge data, radar data and the forecast fields of the ALADIN and ECMWF numerical weather prediction models. The analyses indicate that, for long lead times, the variability of the precipitation ensemble is amplified as it propagates through the catchment system as a result of non-linear catchment response. In contrast, for lead times shorter than the catchment lag time (e.g. 12 h and less, the variability of the precipitation ensemble is decreased as the forecasts are mainly controlled by observed upstream runoff and observed precipitation. Assuming that all ensemble members are equally likely, the statistical analyses for five flood events at the Kamp showed that the ensemble spread of the flood forecasts is always narrower than the distribution of the forecast errors. This is because the ensemble forecasts focus on the uncertainty in forecast precipitation as the dominant source of uncertainty, and other sources of uncertainty are not accounted for. However, a number of analyses, including Relative Operating Characteristic diagrams, indicate that the ensemble spread is a useful indicator to assess potential forecast errors for lead times larger than 12 h.

Monte Carlo calculations of few-body and light nuclei

International Nuclear Information System (INIS)

Wiringa, R.B.

1992-01-01

A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting particles. Using realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, variational Monte Carlo methods are used to calculate nuclear ground-state properties, such as the binding energy, electromagnetic form factors, and momentum distributions. Other properties such as excited states and low-energy reactions are also calculable with these methods

Rainfall downscaling of weekly ensemble forecasts using self-organising maps

Directory of Open Access Journals (Sweden)

Masamichi Ohba

2016-03-01

Full Text Available This study presents an application of self-organising maps (SOMs to downscaling medium-range ensemble forecasts and probabilistic prediction of local precipitation in Japan. SOM was applied to analyse and connect the relationship between atmospheric patterns over Japan and local high-resolution precipitation data. Multiple SOM was simultaneously employed on four variables derived from the JRA-55 reanalysis over the area of study (south-western Japan, and a two-dimensional lattice of weather patterns (WPs was obtained. Weekly ensemble forecasts can be downscaled to local precipitation using the obtained multiple SOM. The downscaled precipitation is derived by the five SOM lattices based on the WPs of the global model ensemble forecasts for a particular day in 2009–2011. Because this method effectively handles the stochastic uncertainties from the large number of ensemble members, a probabilistic local precipitation is easily and quickly obtained from the ensemble forecasts. This downscaling of ensemble forecasts provides results better than those from a 20-km global spectral model (i.e. capturing the relatively detailed precipitation distribution over the region. To capture the effect of the detailed pattern differences in each SOM node, a statistical model is additionally concreted for each SOM node. The predictability skill of the ensemble forecasts is significantly improved under the neural network-statistics hybrid-downscaling technique, which then brings a much better skill score than the traditional method. It is expected that the results of this study will provide better guidance to the user community and contribute to the future development of dam-management models.

Quantum Ensemble Classification: A Sampling-Based Learning Control Approach.

Science.gov (United States)

Chen, Chunlin; Dong, Daoyi; Qi, Bo; Petersen, Ian R; Rabitz, Herschel

2017-06-01

Quantum ensemble classification (QEC) has significant applications in discrimination of atoms (or molecules), separation of isotopes, and quantum information extraction. However, quantum mechanics forbids deterministic discrimination among nonorthogonal states. The classification of inhomogeneous quantum ensembles is very challenging, since there exist variations in the parameters characterizing the members within different classes. In this paper, we recast QEC as a supervised quantum learning problem. A systematic classification methodology is presented by using a sampling-based learning control (SLC) approach for quantum discrimination. The classification task is accomplished via simultaneously steering members belonging to different classes to their corresponding target states (e.g., mutually orthogonal states). First, a new discrimination method is proposed for two similar quantum systems. Then, an SLC method is presented for QEC. Numerical results demonstrate the effectiveness of the proposed approach for the binary classification of two-level quantum ensembles and the multiclass classification of multilevel quantum ensembles.

Cluster ensembles, quantization and the dilogarithm

DEFF Research Database (Denmark)

Fock, Vladimir; Goncharov, Alexander B.

2009-01-01

A cluster ensemble is a pair of positive spaces (i.e. varieties equipped with positive atlases), coming with an action of a symmetry group . The space is closely related to the spectrum of a cluster algebra [ 12 ]. The two spaces are related by a morphism . The space is equipped with a closed -form......, possibly degenerate, and the space has a Poisson structure. The map is compatible with these structures. The dilogarithm together with its motivic and quantum avatars plays a central role in the cluster ensemble structure. We define a non-commutative -deformation of the -space. When is a root of unity...

Monte Carlo lattice program KIM

International Nuclear Information System (INIS)

Cupini, E.; De Matteis, A.; Simonini, R.

1980-01-01

The Monte Carlo program KIM solves the steady-state linear neutron transport equation for a fixed-source problem or, by successive fixed-source runs, for the eigenvalue problem, in a two-dimensional thermal reactor lattice. Fluxes and reaction rates are the main quantities computed by the program, from which power distribution and few-group averaged cross sections are derived. The simulation ranges from 10 MeV to zero and includes anisotropic and inelastic scattering in the fast energy region, the epithermal Doppler broadening of the resonances of some nuclides, and the thermalization phenomenon by taking into account the thermal velocity distribution of some molecules. Besides the well known combinatorial geometry, the program allows complex configurations to be represented by a discrete set of points, an approach greatly improving calculation speed

Nonequilibrium statistical mechanics ensemble method

CERN Document Server

Eu, Byung Chan

1998-01-01

In this monograph, nonequilibrium statistical mechanics is developed by means of ensemble methods on the basis of the Boltzmann equation, the generic Boltzmann equations for classical and quantum dilute gases, and a generalised Boltzmann equation for dense simple fluids The theories are developed in forms parallel with the equilibrium Gibbs ensemble theory in a way fully consistent with the laws of thermodynamics The generalised hydrodynamics equations are the integral part of the theory and describe the evolution of macroscopic processes in accordance with the laws of thermodynamics of systems far removed from equilibrium Audience This book will be of interest to researchers in the fields of statistical mechanics, condensed matter physics, gas dynamics, fluid dynamics, rheology, irreversible thermodynamics and nonequilibrium phenomena

Quantum canonical ensemble: A projection operator approach

Science.gov (United States)

Magnus, Wim; Lemmens, Lucien; Brosens, Fons

2017-09-01

Knowing the exact number of particles N, and taking this knowledge into account, the quantum canonical ensemble imposes a constraint on the occupation number operators. The constraint particularly hampers the systematic calculation of the partition function and any relevant thermodynamic expectation value for arbitrary but fixed N. On the other hand, fixing only the average number of particles, one may remove the above constraint and simply factorize the traces in Fock space into traces over single-particle states. As is well known, that would be the strategy of the grand-canonical ensemble which, however, comes with an additional Lagrange multiplier to impose the average number of particles. The appearance of this multiplier can be avoided by invoking a projection operator that enables a constraint-free computation of the partition function and its derived quantities in the canonical ensemble, at the price of an angular or contour integration. Introduced in the recent past to handle various issues related to particle-number projected statistics, the projection operator approach proves beneficial to a wide variety of problems in condensed matter physics for which the canonical ensemble offers a natural and appropriate environment. In this light, we present a systematic treatment of the canonical ensemble that embeds the projection operator into the formalism of second quantization while explicitly fixing N, the very number of particles rather than the average. Being applicable to both bosonic and fermionic systems in arbitrary dimensions, transparent integral representations are provided for the partition function ZN and the Helmholtz free energy FN as well as for two- and four-point correlation functions. The chemical potential is not a Lagrange multiplier regulating the average particle number but can be extracted from FN+1 -FN, as illustrated for a two-dimensional fermion gas.

Ensemble data assimilation in the Red Sea: sensitivity to ensemble selection and atmospheric forcing

KAUST Repository

Toye, Habib; Zhan, Peng; Gopalakrishnan, Ganesh; Kartadikaria, Aditya R.; Huang, Huang; Knio, Omar; Hoteit, Ibrahim

2017-01-01

We present our efforts to build an ensemble data assimilation and forecasting system for the Red Sea. The system consists of the high-resolution Massachusetts Institute of Technology general circulation model (MITgcm) to simulate ocean circulation

Inclusive two-photon reactions at TRISTAN

International Nuclear Information System (INIS)

Drees, M.

1995-01-01

After briefly reviewing past accomplishments of TRISTAN experiments in the field of inclusive two-photon reactions, I discuss open problems in the Monte Carlo simulation of such reactions. The main emphasis is on multiple scattering, i.e. events where at least two pairs of partons scatter within the same γγ collision to form at least four (mini)jets. The cross section for such events might just be observable at TRISTAN. While theoretical arguments for the existence of such events are strong, they have not yet been directly observed experimentally, thereby potentially opening a new opportunity for TRISTAN experiments. (author)

An iterative ensemble Kalman filter for reservoir engineering applications

NARCIS (Netherlands)

Krymskaya, M.V.; Hanea, R.G.; Verlaan, M.

2009-01-01

The study has been focused on examining the usage and the applicability of ensemble Kalman filtering techniques to the history matching procedures. The ensemble Kalman filter (EnKF) is often applied nowadays to solving such a problem. Meanwhile, traditional EnKF requires assumption of the

Improving the ensemble-optimization method through covariance-matrix adaptation

NARCIS (Netherlands)

Fonseca, R.M.; Leeuwenburgh, O.; Hof, P.M.J. van den; Jansen, J.D.

2015-01-01

Ensemble optimization (referred to throughout the remainder of the paper as EnOpt) is a rapidly emerging method for reservoirmodel-based production optimization. EnOpt uses an ensemble of controls to approximate the gradient of the objective function with respect to the controls. Current

Parallel quantum computing in a single ensemble quantum computer

International Nuclear Information System (INIS)

Long Guilu; Xiao, L.

2004-01-01

We propose a parallel quantum computing mode for ensemble quantum computer. In this mode, some qubits are in pure states while other qubits are in mixed states. It enables a single ensemble quantum computer to perform 'single-instruction-multidata' type of parallel computation. Parallel quantum computing can provide additional speedup in Grover's algorithm and Shor's algorithm. In addition, it also makes a fuller use of qubit resources in an ensemble quantum computer. As a result, some qubits discarded in the preparation of an effective pure state in the Schulman-Varizani and the Cleve-DiVincenzo algorithms can be reutilized

Fluctuation, stationarity, and ergodic properties of random-matrix ensembles

International Nuclear Information System (INIS)

Pandey, A.

1979-01-01

The properties of random-matrix ensembles and the application of such ensembles to energy-level fluctuations and strength fluctuations are discussed. The two-point correlation function for complex spectra described by the three standard Gaussian ensembles is calculated, and its essential simplicity, displayed by an elementary procedure that derives from the dominance of binary correlations. The resultant function is exact for the unitary case and a very good approximation to the orthogonal and symplectic cases. The same procedure yields the spectrum for a Gaussian orthogonal ensemble (GOE) deformed by a pairing interaction. Several extensions are given and relationships to other problems of current interest are discussed. The standard fluctuation measures are rederived for the GOE, and their extensions to the unitary and symplectic cases are given. The measures are shown to derive, for the most part, from the two-point function, and new relationships between them are established, answering some long-standing questions. Some comparisons with experimental values are also made. All the cluster functions, and therefore the fluctuation measures, are shown to be stationary and strongly ergodic, thus justifying the use of random matrices for individual spectra. Strength fluctuations in the orthogonal ensemble are also considered. The Porter-Thomas distribution in its various forms is rederived and its ergodicity is established

Convergence of the Square Root Ensemble Kalman Filter in the Large Ensemble Limit

Czech Academy of Sciences Publication Activity Database

Kwiatkowski, E.; Mandel, Jan

2015-01-01

Roč. 3, č. 1 (2015), s. 1-17 ISSN 2166-2525 R&D Projects: GA ČR GA13-34856S Institutional support: RVO:67985807 Keywords : data assimilation * Lp laws of large numbers * Hilbert space * ensemble Kalman filter Subject RIV: IN - Informatics, Computer Science

Langevin dynamics of A+A reactions in one dimension

International Nuclear Information System (INIS)

Sancho, J M; Romero, A H; Lacasta, A M; Lindenberg, Katja

2007-01-01

We propose a set of Langevin equations of motion together with a reaction rule for the study of binary reactions. Our scheme is designed to address this problem for arbitrary friction γ and temperature T. It easily accommodates the inclusion of a substrate potential, and it lends itself to straightforward numerical integration. We test this approach on diffusion-limited (γ → ∞) as well as ballistic (γ = 0) A+A → P reactions for which there are extensive exact and approximate theoretical results as well as extensive Monte Carlo results. We reproduce the known results using our integration scheme, and also present new results for the ballistic reactions

Spatio-temporal behaviour of medium-range ensemble forecasts

Science.gov (United States)

Kipling, Zak; Primo, Cristina; Charlton-Perez, Andrew

2010-05-01

Using the recently-developed mean-variance of logarithms (MVL) diagram, together with the TIGGE archive of medium-range ensemble forecasts from nine different centres, we present an analysis of the spatio-temporal dynamics of their perturbations, and show how the differences between models and perturbation techniques can explain the shape of their characteristic MVL curves. We also consider the use of the MVL diagram to compare the growth of perturbations within the ensemble with the growth of the forecast error, showing that there is a much closer correspondence for some models than others. We conclude by looking at how the MVL technique might assist in selecting models for inclusion in a multi-model ensemble, and suggest an experiment to test its potential in this context.

Microcanonical ensemble and algebra of conserved generators for generalized quantum dynamics

International Nuclear Information System (INIS)

Adler, S.L.; Horwitz, L.P.

1996-01-01

It has recently been shown, by application of statistical mechanical methods to determine the canonical ensemble governing the equilibrium distribution of operator initial values, that complex quantum field theory can emerge as a statistical approximation to an underlying generalized quantum dynamics. This result was obtained by an argument based on a Ward identity analogous to the equipartition theorem of classical statistical mechanics. We construct here a microcanonical ensemble which forms the basis of this canonical ensemble. This construction enables us to define the microcanonical entropy and free energy of the field configuration of the equilibrium distribution and to study the stability of the canonical ensemble. We also study the algebraic structure of the conserved generators from which the microcanonical and canonical ensembles are constructed, and the flows they induce on the phase space. copyright 1996 American Institute of Physics

Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis.

Science.gov (United States)

Lin, Arkadii I; Madzhidov, Timur I; Klimchuk, Olga; Nugmanov, Ramil I; Antipin, Igor S; Varnek, Alexandre

2016-11-28

We report a new method to assess protective groups (PGs) reactivity as a function of reaction conditions (catalyst, solvent) using raw reaction data. It is based on an intuitive similarity principle for chemical reactions: similar reactions proceed under similar conditions. Technically, reaction similarity can be assessed using the Condensed Graph of Reaction (CGR) approach representing an ensemble of reactants and products as a single molecular graph, i.e., as a pseudomolecule for which molecular descriptors or fingerprints can be calculated. CGR-based in-house tools were used to process data for 142,111 catalytic hydrogenation reactions extracted from the Reaxys database. Our results reveal some contradictions with famous Greene's Reactivity Charts based on manual expert analysis. Models developed in this study show high accuracy (ca. 90%) for predicting optimal experimental conditions of protective group deprotection.

Competitive Learning Neural Network Ensemble Weighted by Predicted Performance

Science.gov (United States)

Ye, Qiang

2010-01-01

Ensemble approaches have been shown to enhance classification by combining the outputs from a set of voting classifiers. Diversity in error patterns among base classifiers promotes ensemble performance. Multi-task learning is an important characteristic for Neural Network classifiers. Introducing a secondary output unit that receives different…

Robust Ensemble Filtering and Its Relation to Covariance Inflation in the Ensemble Kalman Filter

KAUST Repository

Luo, Xiaodong

2011-12-01

A robust ensemble filtering scheme based on the H∞ filtering theory is proposed. The optimal H∞ filter is derived by minimizing the supremum (or maximum) of a predefined cost function, a criterion different from the minimum variance used in the Kalman filter. By design, the H∞ filter is more robust than the Kalman filter, in the sense that the estimation error in the H∞ filter in general has a finite growth rate with respect to the uncertainties in assimilation, except for a special case that corresponds to the Kalman filter. The original form of the H∞ filter contains global constraints in time, which may be inconvenient for sequential data assimilation problems. Therefore a variant is introduced that solves some time-local constraints instead, and hence it is called the time-local H∞ filter (TLHF). By analogy to the ensemble Kalman filter (EnKF), the concept of ensemble time-local H∞ filter (EnTLHF) is also proposed. The general form of the EnTLHF is outlined, and some of its special cases are discussed. In particular, it is shown that an EnKF with certain covariance inflation is essentially an EnTLHF. In this sense, the EnTLHF provides a general framework for conducting covariance inflation in the EnKF-based methods. Some numerical examples are used to assess the relative robustness of the TLHF–EnTLHF in comparison with the corresponding KF–EnKF method.

Unitary Dynamics of Strongly Interacting Bose Gases with the Time-Dependent Variational Monte Carlo Method in Continuous Space

Science.gov (United States)

Carleo, Giuseppe; Cevolani, Lorenzo; Sanchez-Palencia, Laurent; Holzmann, Markus

2017-07-01

We introduce the time-dependent variational Monte Carlo method for continuous-space Bose gases. Our approach is based on the systematic expansion of the many-body wave function in terms of multibody correlations and is essentially exact up to adaptive truncation. The method is benchmarked by comparison to an exact Bethe ansatz or existing numerical results for the integrable Lieb-Liniger model. We first show that the many-body wave function achieves high precision for ground-state properties, including energy and first-order as well as second-order correlation functions. Then, we study the out-of-equilibrium, unitary dynamics induced by a quantum quench in the interaction strength. Our time-dependent variational Monte Carlo results are benchmarked by comparison to exact Bethe ansatz results available for a small number of particles, and are also compared to quench action results available for noninteracting initial states. Moreover, our approach allows us to study large particle numbers and general quench protocols, previously inaccessible beyond the mean-field level. Our results suggest that it is possible to find correlated initial states for which the long-term dynamics of local density fluctuations is close to the predictions of a simple Boltzmann ensemble.

Ensemble system for Part-of-Speech tagging

OpenAIRE

Dell'Orletta, Felice

2009-01-01

The paper contains a description of the Felice-POS-Tagger and of its performance in Evalita 2009. Felice-POS-Tagger is an ensemble system that combines six different POS taggers. When evaluated on the official test set, the ensemble system outperforms each of the single tagger components and achieves the highest accuracy score in Evalita 2009 POS Closed Task. It is shown rst that the errors made from the dierent taggers are complementary, and then how to use this complementary behavior to the...

Learning to Run with Actor-Critic Ensemble

OpenAIRE

Huang, Zhewei; Zhou, Shuchang; Zhuang, BoEr; Zhou, Xinyu

2017-01-01

We introduce an Actor-Critic Ensemble(ACE) method for improving the performance of Deep Deterministic Policy Gradient(DDPG) algorithm. At inference time, our method uses a critic ensemble to select the best action from proposals of multiple actors running in parallel. By having a larger candidate set, our method can avoid actions that have fatal consequences, while staying deterministic. Using ACE, we have won the 2nd place in NIPS'17 Learning to Run competition, under the name of "Megvii-hzw...

Robust Ensemble Filtering and Its Relation to Covariance Inflation in the Ensemble Kalman Filter

KAUST Repository

Luo, Xiaodong; Hoteit, Ibrahim

2011-01-01

A robust ensemble filtering scheme based on the H∞ filtering theory is proposed. The optimal H∞ filter is derived by minimizing the supremum (or maximum) of a predefined cost function, a criterion different from the minimum variance used

Time-dependent generalized Gibbs ensembles in open quantum systems

Science.gov (United States)

Lange, Florian; Lenarčič, Zala; Rosch, Achim

2018-04-01

Generalized Gibbs ensembles have been used as powerful tools to describe the steady state of integrable many-particle quantum systems after a sudden change of the Hamiltonian. Here, we demonstrate numerically that they can be used for a much broader class of problems. We consider integrable systems in the presence of weak perturbations which break both integrability and drive the system to a state far from equilibrium. Under these conditions, we show that the steady state and the time evolution on long timescales can be accurately described by a (truncated) generalized Gibbs ensemble with time-dependent Lagrange parameters, determined from simple rate equations. We compare the numerically exact time evolutions of density matrices for small systems with a theory based on block-diagonal density matrices (diagonal ensemble) and a time-dependent generalized Gibbs ensemble containing only a small number of approximately conserved quantities, using the one-dimensional Heisenberg model with perturbations described by Lindblad operators as an example.

Monte Carlo simulation of particle-induced bit upsets

Science.gov (United States)

Wrobel, Frédéric; Touboul, Antoine; Vaillé, Jean-Roch; Boch, Jérôme; Saigné, Frédéric

2017-09-01

We investigate the issue of radiation-induced failures in electronic devices by developing a Monte Carlo tool called MC-Oracle. It is able to transport the particles in device, to calculate the energy deposited in the sensitive region of the device and to calculate the transient current induced by the primary particle and the secondary particles produced during nuclear reactions. We compare our simulation results with SRAM experiments irradiated with neutrons, protons and ions. The agreement is very good and shows that it is possible to predict the soft error rate (SER) for a given device in a given environment.

Monte Carlo simulation of particle-induced bit upsets

Directory of Open Access Journals (Sweden)

Wrobel Frédéric

2017-01-01

Full Text Available We investigate the issue of radiation-induced failures in electronic devices by developing a Monte Carlo tool called MC-Oracle. It is able to transport the particles in device, to calculate the energy deposited in the sensitive region of the device and to calculate the transient current induced by the primary particle and the secondary particles produced during nuclear reactions. We compare our simulation results with SRAM experiments irradiated with neutrons, protons and ions. The agreement is very good and shows that it is possible to predict the soft error rate (SER for a given device in a given environment.

Precision bounds for gradient magnetometry with atomic ensembles

Science.gov (United States)

Apellaniz, Iagoba; Urizar-Lanz, Iñigo; Zimborás, Zoltán; Hyllus, Philipp; Tóth, Géza

2018-05-01

We study gradient magnetometry with an ensemble of atoms with arbitrary spin. We calculate precision bounds for estimating the gradient of the magnetic field based on the quantum Fisher information. For quantum states that are invariant under homogeneous magnetic fields, we need to measure a single observable to estimate the gradient. On the other hand, for states that are sensitive to homogeneous fields, a simultaneous measurement is needed, as the homogeneous field must also be estimated. We prove that for the cases studied in this paper, such a measurement is feasible. We present a method to calculate precision bounds for gradient estimation with a chain of atoms or with two spatially separated atomic ensembles. We also consider a single atomic ensemble with an arbitrary density profile, where the atoms cannot be addressed individually, and which is a very relevant case for experiments. Our model can take into account even correlations between particle positions. While in most of the discussion we consider an ensemble of localized particles that are classical with respect to their spatial degree of freedom, we also discuss the case of gradient metrology with a single Bose-Einstein condensate.

Variational Monte Carlo studies of electromagnetic structure of few-body nuclei

International Nuclear Information System (INIS)

Schiavilla, R.

1990-01-01

The electromagnetic structure and dynamic response of A = 2, 3 and 4 nuclei are studied with the Variational Monte Carlo method by using wave functions based on realistic nuclear interactions. Recent results obtained for the elastic form factors of 2 H, 3 H, 3 He and 4 He, the radiative neutron capture on 3 He at thermal energies, and the reaction 4 He(e,e'p) 3 H are reported. 24 refs., 5 figs

Phase-coexistence simulations of fluid mixtures by the Markov Chain Monte Carlo method using single-particle models

KAUST Repository

Li, Jun

2013-09-01

We present a single-particle Lennard-Jones (L-J) model for CO2 and N2. Simplified L-J models for other small polyatomic molecules can be obtained following the methodology described herein. The phase-coexistence diagrams of single-component systems computed using the proposed single-particle models for CO2 and N2 agree well with experimental data over a wide range of temperatures. These diagrams are computed using the Markov Chain Monte Carlo method based on the Gibbs-NVT ensemble. This good agreement validates the proposed simplified models. That is, with properly selected parameters, the single-particle models have similar accuracy in predicting gas-phase properties as more complex, state-of-the-art molecular models. To further test these single-particle models, three binary mixtures of CH4, CO2 and N2 are studied using a Gibbs-NPT ensemble. These results are compared against experimental data over a wide range of pressures. The single-particle model has similar accuracy in the gas phase as traditional models although its deviation in the liquid phase is greater. Since the single-particle model reduces the particle number and avoids the time-consuming Ewald summation used to evaluate Coulomb interactions, the proposed model improves the computational efficiency significantly, particularly in the case of high liquid density where the acceptance rate of the particle-swap trial move increases. We compare, at constant temperature and pressure, the Gibbs-NPT and Gibbs-NVT ensembles to analyze their performance differences and results consistency. As theoretically predicted, the agreement between the simulations implies that Gibbs-NVT can be used to validate Gibbs-NPT predictions when experimental data is not available. © 2013 Elsevier Inc.

Embedded random matrix ensembles in quantum physics

CERN Document Server

Kota, V K B

2014-01-01

Although used with increasing frequency in many branches of physics, random matrix ensembles are not always sufficiently specific to account for important features of the physical system at hand. One refinement which retains the basic stochastic approach but allows for such features consists in the use of embedded ensembles.  The present text is an exhaustive introduction to and survey of this important field. Starting with an easy-to-read introduction to general random matrix theory, the text then develops the necessary concepts from the beginning, accompanying the reader to the frontiers of present-day research. With some notable exceptions, to date these ensembles have primarily been applied in nuclear spectroscopy. A characteristic example is the use of a random two-body interaction in the framework of the nuclear shell model. Yet, topics in atomic physics, mesoscopic physics, quantum information science and statistical mechanics of isolated finite quantum systems can also be addressed using these ensemb...

Understanding ensemble protein folding at atomic detail

International Nuclear Information System (INIS)

Wallin, Stefan; Shakhnovich, Eugene I

2008-01-01

Although far from routine, simulating the folding of specific short protein chains on the computer, at a detailed atomic level, is starting to become a reality. This remarkable progress, which has been made over the last decade or so, allows a fundamental aspect of the protein folding process to be addressed, namely its statistical nature. In order to make quantitative comparisons with experimental kinetic data a complete ensemble view of folding must be achieved, with key observables averaged over the large number of microscopically different folding trajectories available to a protein chain. Here we review recent advances in atomic-level protein folding simulations and the new insight provided by them into the protein folding process. An important element in understanding ensemble folding kinetics are methods for analyzing many separate folding trajectories, and we discuss techniques developed to condense the large amount of information contained in an ensemble of trajectories into a manageable picture of the folding process. (topical review)

Ensemble-free configurational temperature for spin systems

Science.gov (United States)

Palma, G.; Gutiérrez, G.; Davis, S.

2016-12-01

An estimator for the dynamical temperature in an arbitrary ensemble is derived in the framework of the conjugate variables theorem. We prove directly that its average indeed gives the inverse temperature and that it is independent of the ensemble. We test this estimator numerically by a simulation of the two-dimensional X Y model in the canonical ensemble. As this model is critical in the whole region of temperatures below the Berezinski-Kosterlitz-Thouless critical temperature TBKT, we use a generalization of Wolff's unicluster algorithm. The numerical results allow us to confirm the robustness of the analytical expression for the microscopic estimator of the temperature. This microscopic estimator has also the advantage that it gives a direct measure of the thermalization process and can be used to compute absolute errors associated with statistical fluctuations. In consequence, this estimator allows for a direct, absolute, and stringent test of the ergodicity of the underlying Markov process, which encodes the algorithm used in a numerical simulation.

Prediction of production of {sup 22}Na in a gas-cell target irradiated by protons using Monte Carlo tracking

Energy Technology Data Exchange (ETDEWEB)

Eslami, M., E-mail: mohammad.eslami25@yahoo.com [Department of Physics, Faculty of Science, University of Zanjan, Zengan (Zanjan) (Iran, Islamic Republic of); Kakavand, T. [Department of Physics, Faculty of Science, University of Zanjan, Zengan (Zanjan) (Iran, Islamic Republic of); Department of Physics, Faculty of Science, Imam Khomeini International University, Qazvin (Iran, Islamic Republic of); Mirzaii, M.; Rajabifar, S. [Agricultural, Medical and Industrial Research School, Nuclear Science and Technology Research Institute, AEOI, Karaj (Iran, Islamic Republic of)

2015-01-01

Highlights: • Angular distribution of the proton beam in a gaseous environment. • Particle energy distribution profile and proton flux within gas-cell target with MCNPX. • Detection of the residual nuclei during the nuclear reactions. • Estimation of production yield for {sup 22,nat}Ne(p,x){sup 22}Na reactions. - Abstract: The {sup 22}Ne(p,n){sup 22}Na is an optimal reaction for the cyclotron production of {sup 22}Na. This work tends to monitor the proton induced production of {sup 22}Na in a gas-cell target, containing natural and enriched neon gas, using Monte Carlo method. The excitation functions of reactions are calculated by both TALYS-1.6 and ALICE/ASH codes and then the optimum energy range of projectile for the high yield production is selected. A free gaseous environment of neon at a particular pressure and temperature is prearranged and the proton beam is transported within it using Monte Carlo codes MCNPX and SRIM. The beam monitoring performed by each of these codes indicates that the gas-cell has to be designed as conical frustum to reach desired interactions. The MCNPX is also employed to calculate the energy distribution of proton in the designed target and estimation of the residual nuclei during irradiation. The production yield of {sup 22}Na in {sup 22}Ne(p,n){sup 22}Na and {sup nat}Ne(p,x){sup 22}Na reactions are estimated and it shows a good agreement with the experimental results. The results demonstrate that Monte Carlo makes available a beneficial manner to design and optimize the gas targets as well as calibration of detectors, which can be used for the radionuclide production purposes.

Online probabilistic learning with an ensemble of forecasts

Science.gov (United States)

Thorey, Jean; Mallet, Vivien; Chaussin, Christophe

2016-04-01

Our objective is to produce a calibrated weighted ensemble to forecast a univariate time series. In addition to a meteorological ensemble of forecasts, we rely on observations or analyses of the target variable. The celebrated Continuous Ranked Probability Score (CRPS) is used to evaluate the probabilistic forecasts. However applying the CRPS on weighted empirical distribution functions (deriving from the weighted ensemble) may introduce a bias because of which minimizing the CRPS does not produce the optimal weights. Thus we propose an unbiased version of the CRPS which relies on clusters of members and is strictly proper. We adapt online learning methods for the minimization of the CRPS. These methods generate the weights associated to the members in the forecasted empirical distribution function. The weights are updated before each forecast step using only past observations and forecasts. Our learning algorithms provide the theoretical guarantee that, in the long run, the CRPS of the weighted forecasts is at least as good as the CRPS of any weighted ensemble with weights constant in time. In particular, the performance of our forecast is better than that of any subset ensemble with uniform weights. A noteworthy advantage of our algorithm is that it does not require any assumption on the distributions of the observations and forecasts, both for the application and for the theoretical guarantee to hold. As application example on meteorological forecasts for photovoltaic production integration, we show that our algorithm generates a calibrated probabilistic forecast, with significant performance improvements on probabilistic diagnostic tools (the CRPS, the reliability diagram and the rank histogram).

On the use of stochastic approximation Monte Carlo for Monte Carlo integration

KAUST Repository

Liang, Faming

2009-03-01

The stochastic approximation Monte Carlo (SAMC) algorithm has recently been proposed as a dynamic optimization algorithm in the literature. In this paper, we show in theory that the samples generated by SAMC can be used for Monte Carlo integration via a dynamically weighted estimator by calling some results from the literature of nonhomogeneous Markov chains. Our numerical results indicate that SAMC can yield significant savings over conventional Monte Carlo algorithms, such as the Metropolis-Hastings algorithm, for the problems for which the energy landscape is rugged. © 2008 Elsevier B.V. All rights reserved.

On the use of stochastic approximation Monte Carlo for Monte Carlo integration

KAUST Repository

Liang, Faming

2009-01-01

The stochastic approximation Monte Carlo (SAMC) algorithm has recently been proposed as a dynamic optimization algorithm in the literature. In this paper, we show in theory that the samples generated by SAMC can be used for Monte Carlo integration

Improving the ensemble optimization method through covariance matrix adaptation (CMA-EnOpt)

NARCIS (Netherlands)

Fonseca, R.M.; Leeuwenburgh, O.; Hof, P.M.J. van den; Jansen, J.D.

2013-01-01

Ensemble Optimization (EnOpt) is a rapidly emerging method for reservoir model based production optimization. EnOpt uses an ensemble of controls to approximate the gradient of the objective function with respect to the controls. Current implementations of EnOpt use a Gaussian ensemble with a

Scalable quantum information processing with atomic ensembles and flying photons

International Nuclear Information System (INIS)

Mei Feng; Yu Yafei; Feng Mang; Zhang Zhiming

2009-01-01

We present a scheme for scalable quantum information processing with atomic ensembles and flying photons. Using the Rydberg blockade, we encode the qubits in the collective atomic states, which could be manipulated fast and easily due to the enhanced interaction in comparison to the single-atom case. We demonstrate that our proposed gating could be applied to generation of two-dimensional cluster states for measurement-based quantum computation. Moreover, the atomic ensembles also function as quantum repeaters useful for long-distance quantum state transfer. We show the possibility of our scheme to work in bad cavity or in weak coupling regime, which could much relax the experimental requirement. The efficient coherent operations on the ensemble qubits enable our scheme to be switchable between quantum computation and quantum communication using atomic ensembles.

Statistical Analysis of Protein Ensembles

Science.gov (United States)

Máté, Gabriell; Heermann, Dieter

2014-04-01

As 3D protein-configuration data is piling up, there is an ever-increasing need for well-defined, mathematically rigorous analysis approaches, especially that the vast majority of the currently available methods rely heavily on heuristics. We propose an analysis framework which stems from topology, the field of mathematics which studies properties preserved under continuous deformations. First, we calculate a barcode representation of the molecules employing computational topology algorithms. Bars in this barcode represent different topological features. Molecules are compared through their barcodes by statistically determining the difference in the set of their topological features. As a proof-of-principle application, we analyze a dataset compiled of ensembles of different proteins, obtained from the Ensemble Protein Database. We demonstrate that our approach correctly detects the different protein groupings.

Ensemble Forecasts with Useful Skill-Spread Relationships for African meningitis and Asia Streamflow Forecasting

Science.gov (United States)

Hopson, T. M.

2014-12-01

One potential benefit of an ensemble prediction system (EPS) is its capacity to forecast its own forecast error through the ensemble spread-error relationship. In practice, an EPS is often quite limited in its ability to represent the variable expectation of forecast error through the variable dispersion of the ensemble, and perhaps more fundamentally, in its ability to provide enough variability in the ensembles dispersion to make the skill-spread relationship even potentially useful (irrespective of whether the EPS is well-calibrated or not). In this paper we examine the ensemble skill-spread relationship of an ensemble constructed from the TIGGE (THORPEX Interactive Grand Global Ensemble) dataset of global forecasts and a combination of multi-model and post-processing approaches. Both of the multi-model and post-processing techniques are based on quantile regression (QR) under a step-wise forward selection framework leading to ensemble forecasts with both good reliability and sharpness. The methodology utilizes the ensemble's ability to self-diagnose forecast instability to produce calibrated forecasts with informative skill-spread relationships. A context for these concepts is provided by assessing the constructed ensemble in forecasting district-level humidity impacting the incidence of meningitis in the meningitis belt of Africa, and in forecasting flooding events in the Brahmaputra and Ganges basins of South Asia.

Adiabatic passage and ensemble control of quantum systems

International Nuclear Information System (INIS)

Leghtas, Z; Sarlette, A; Rouchon, P

2011-01-01

This paper considers population transfer between eigenstates of a finite quantum ladder controlled by a classical electric field. Using an appropriate change of variables, we show that this setting can be set in the framework of adiabatic passage, which is known to facilitate ensemble control of quantum systems. Building on this insight, we present a mathematical proof of robustness for a control protocol-chirped pulse-practised by experimentalists to drive an ensemble of quantum systems from the ground state to the most excited state. We then propose new adiabatic control protocols using a single chirped and amplitude-shaped pulse, to robustly perform any permutation of eigenstate populations, on an ensemble of systems with unknown coupling strengths. These adiabatic control protocols are illustrated by simulations on a four-level ladder.

Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

Science.gov (United States)

Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

2017-10-01

Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

Conductor and Ensemble Performance Expressivity and State Festival Ratings

Science.gov (United States)

Price, Harry E.; Chang, E. Christina

2005-01-01

This study is the second in a series examining the relationship between conducting and ensemble performance. The purpose was to further examine the associations among conductor, ensemble performance expressivity, and festival ratings. Participants were asked to rate the expressivity of video-only conducting and parallel audio-only excerpts from a…

Constructing Support Vector Machine Ensembles for Cancer Classification Based on Proteomic Profiling

Institute of Scientific and Technical Information of China (English)

Yong Mao; Xiao-Bo Zhou; Dao-Ying Pi; You-Xian Sun

2005-01-01

In this study, we present a constructive algorithm for training cooperative support vector machine ensembles (CSVMEs). CSVME combines ensemble architecture design with cooperative training for individual SVMs in ensembles. Unlike most previous studies on training ensembles, CSVME puts emphasis on both accuracy and collaboration among individual SVMs in an ensemble. A group of SVMs selected on the basis of recursive classifier elimination is used in CSVME, and the number of the individual SVMs selected to construct CSVME is determined by 10-fold cross-validation. This kind of SVME has been tested on two ovarian cancer datasets previously obtained by proteomic mass spectrometry. By combining several individual SVMs, the proposed method achieves better performance than the SVME of all base SVMs.

Classical kinematic model for direct reactions of oriented reagents

International Nuclear Information System (INIS)

Schechter, I.; Prisant, M.G.; Levine, R.D.

1987-01-01

A simple kinematic model based on the concept of an orientation-dependent critical configuration for reaction is introduced and applied. The model serves two complementary purposes. In the predictive mode the model provides an easily implemented procedure for computing the reactivity of oriented reagents (including those actually amenable to measure) from a given potential energy surface. The predictions of the model are compared against classical trajectory results for the H + D 2 reaction. By use of realistic potential energy surfaces the model is applied to the Li + HF and O + HCl reactions where the HX molecules are pumped by a polarized laser. A given classical trajectory is deemed reactive or not according to whether it can surmount the barrier at that particular orientation. The essential difference with the model of Levine and Bernstein is that the averaging over initial conditions is performed by using a Monte Carlo integration. One can therefore use the correct orientation-dependent shape (and not only height) of the barrier to reaction and, furthermore, use oriented or aligned reagents. Since the only numerical step is a Monte Carlo sampling of initial conditions, very many trajectories can be run. This suffices to determine the reaction cross section for different initial conditions. To probe the products, they have employed the kinematic approach of Elsum and Gordon. The result is a model where, under varying initial conditions, examining final-state distributions or screening different potential energy surfaces can be efficiently carried out

Sequential Ensembles Tolerant to Synthetic Aperture Radar (SAR Soil Moisture Retrieval Errors

Directory of Open Access Journals (Sweden)

Ju Hyoung Lee

2016-04-01

Full Text Available Due to complicated and undefined systematic errors in satellite observation, data assimilation integrating model states with satellite observations is more complicated than field measurements-based data assimilation at a local scale. In the case of Synthetic Aperture Radar (SAR soil moisture, the systematic errors arising from uncertainties in roughness conditions are significant and unavoidable, but current satellite bias correction methods do not resolve the problems very well. Thus, apart from the bias correction process of satellite observation, it is important to assess the inherent capability of satellite data assimilation in such sub-optimal but more realistic observational error conditions. To this end, time-evolving sequential ensembles of the Ensemble Kalman Filter (EnKF is compared with stationary ensemble of the Ensemble Optimal Interpolation (EnOI scheme that does not evolve the ensembles over time. As the sensitivity analysis demonstrated that the surface roughness is more sensitive to the SAR retrievals than measurement errors, it is a scope of this study to monitor how data assimilation alters the effects of roughness on SAR soil moisture retrievals. In results, two data assimilation schemes all provided intermediate values between SAR overestimation, and model underestimation. However, under the same SAR observational error conditions, the sequential ensembles approached a calibrated model showing the lowest Root Mean Square Error (RMSE, while the stationary ensemble converged towards the SAR observations exhibiting the highest RMSE. As compared to stationary ensembles, sequential ensembles have a better tolerance to SAR retrieval errors. Such inherent nature of EnKF suggests an operational merit as a satellite data assimilation system, due to the limitation of bias correction methods currently available.

Visualizing Confidence in Cluster-Based Ensemble Weather Forecast Analyses.

Science.gov (United States)

Kumpf, Alexander; Tost, Bianca; Baumgart, Marlene; Riemer, Michael; Westermann, Rudiger; Rautenhaus, Marc

2018-01-01

In meteorology, cluster analysis is frequently used to determine representative trends in ensemble weather predictions in a selected spatio-temporal region, e.g., to reduce a set of ensemble members to simplify and improve their analysis. Identified clusters (i.e., groups of similar members), however, can be very sensitive to small changes of the selected region, so that clustering results can be misleading and bias subsequent analyses. In this article, we - a team of visualization scientists and meteorologists-deliver visual analytics solutions to analyze the sensitivity of clustering results with respect to changes of a selected region. We propose an interactive visual interface that enables simultaneous visualization of a) the variation in composition of identified clusters (i.e., their robustness), b) the variability in cluster membership for individual ensemble members, and c) the uncertainty in the spatial locations of identified trends. We demonstrate that our solution shows meteorologists how representative a clustering result is, and with respect to which changes in the selected region it becomes unstable. Furthermore, our solution helps to identify those ensemble members which stably belong to a given cluster and can thus be considered similar. In a real-world application case we show how our approach is used to analyze the clustering behavior of different regions in a forecast of "Tropical Cyclone Karl", guiding the user towards the cluster robustness information required for subsequent ensemble analysis.

Vectorized Monte Carlo

International Nuclear Information System (INIS)

Brown, F.B.

1981-01-01

Examination of the global algorithms and local kernels of conventional general-purpose Monte Carlo codes shows that multigroup Monte Carlo methods have sufficient structure to permit efficient vectorization. A structured multigroup Monte Carlo algorithm for vector computers is developed in which many particle events are treated at once on a cell-by-cell basis. Vectorization of kernels for tracking and variance reduction is described, and a new method for discrete sampling is developed to facilitate the vectorization of collision analysis. To demonstrate the potential of the new method, a vectorized Monte Carlo code for multigroup radiation transport analysis was developed. This code incorporates many features of conventional general-purpose production codes, including general geometry, splitting and Russian roulette, survival biasing, variance estimation via batching, a number of cutoffs, and generalized tallies of collision, tracklength, and surface crossing estimators with response functions. Predictions of vectorized performance characteristics for the CYBER-205 were made using emulated coding and a dynamic model of vector instruction timing. Computation rates were examined for a variety of test problems to determine sensitivities to batch size and vector lengths. Significant speedups are predicted for even a few hundred particles per batch, and asymptotic speedups by about 40 over equivalent Amdahl 470V/8 scalar codes arepredicted for a few thousand particles per batch. The principal conclusion is that vectorization of a general-purpose multigroup Monte Carlo code is well worth the significant effort required for stylized coding and major algorithmic changes

Analyzing the impact of changing size and composition of a crop model ensemble

Science.gov (United States)

Rodríguez, Alfredo

2017-04-01

The use of an ensemble of crop growth simulation models is a practice recently adopted in order to quantify aspects of uncertainties in model simulations. Yet, while the climate modelling community has extensively investigated the properties of model ensembles and their implications, this has hardly been investigated for crop model ensembles (Wallach et al., 2016). In their ensemble of 27 wheat models, Martre et al. (2015) found that the accuracy of the multi-model ensemble-average only increases up to an ensemble size of ca. 10, but does not improve when including more models in the analysis. However, even when this number of members is reached, questions about the impact of the addition or removal of a member to/from the ensemble arise. When selecting ensemble members, identifying members with poor performance or giving implausible results can make a large difference on the outcome. The objective of this study is to set up a methodology that defines indicators to show the effects of changing the ensemble composition and size on simulation results, when a selection procedure of ensemble members is applied. Ensemble mean or median, and variance are measures used to depict ensemble results among other indicators. We are utilizing simulations from an ensemble of wheat models that have been used to construct impact response surfaces (Pirttioja et al., 2015) (IRSs). These show the response of an impact variable (e.g., crop yield) to systematic changes in two explanatory variables (e.g., precipitation and temperature). Using these, we compare different sub-ensembles in terms of the mean, median and spread, and also by comparing IRSs. The methodology developed here allows comparing an ensemble before and after applying any procedure that changes the ensemble composition and size by measuring the impact of this decision on the ensemble central tendency measures. The methodology could also be further developed to compare the effect of changing ensemble composition and size

Multi-objective optimization for generating a weighted multi-model ensemble

Science.gov (United States)

Lee, H.

2017-12-01

Many studies have demonstrated that multi-model ensembles generally show better skill than each ensemble member. When generating weighted multi-model ensembles, the first step is measuring the performance of individual model simulations using observations. There is a consensus on the assignment of weighting factors based on a single evaluation metric. When considering only one evaluation metric, the weighting factor for each model is proportional to a performance score or inversely proportional to an error for the model. While this conventional approach can provide appropriate combinations of multiple models, the approach confronts a big challenge when there are multiple metrics under consideration. When considering multiple evaluation metrics, it is obvious that a simple averaging of multiple performance scores or model ranks does not address the trade-off problem between conflicting metrics. So far, there seems to be no best method to generate weighted multi-model ensembles based on multiple performance metrics. The current study applies the multi-objective optimization, a mathematical process that provides a set of optimal trade-off solutions based on a range of evaluation metrics, to combining multiple performance metrics for the global climate models and their dynamically downscaled regional climate simulations over North America and generating a weighted multi-model ensemble. NASA satellite data and the Regional Climate Model Evaluation System (RCMES) software toolkit are used for assessment of the climate simulations. Overall, the performance of each model differs markedly with strong seasonal dependence. Because of the considerable variability across the climate simulations, it is important to evaluate models systematically and make future projections by assigning optimized weighting factors to the models with relatively good performance. Our results indicate that the optimally weighted multi-model ensemble always shows better performance than an arithmetic

Impact of ensemble learning in the assessment of skeletal maturity.

Science.gov (United States)

Cunha, Pedro; Moura, Daniel C; Guevara López, Miguel Angel; Guerra, Conceição; Pinto, Daniela; Ramos, Isabel

2014-09-01

The assessment of the bone age, or skeletal maturity, is an important task in pediatrics that measures the degree of maturation of children's bones. Nowadays, there is no standard clinical procedure for assessing bone age and the most widely used approaches are the Greulich and Pyle and the Tanner and Whitehouse methods. Computer methods have been proposed to automatize the process; however, there is a lack of exploration about how to combine the features of the different parts of the hand, and how to take advantage of ensemble techniques for this purpose. This paper presents a study where the use of ensemble techniques for improving bone age assessment is evaluated. A new computer method was developed that extracts descriptors for each joint of each finger, which are then combined using different ensemble schemes for obtaining a final bone age value. Three popular ensemble schemes are explored in this study: bagging, stacking and voting. Best results were achieved by bagging with a rule-based regression (M5P), scoring a mean absolute error of 10.16 months. Results show that ensemble techniques improve the prediction performance of most of the evaluated regression algorithms, always achieving best or comparable to best results. Therefore, the success of the ensemble methods allow us to conclude that their use may improve computer-based bone age assessment, offering a scalable option for utilizing multiple regions of interest and combining their output.

NIMEFI: gene regulatory network inference using multiple ensemble feature importance algorithms.

Directory of Open Access Journals (Sweden)

Joeri Ruyssinck

Full Text Available One of the long-standing open challenges in computational systems biology is the topology inference of gene regulatory networks from high-throughput omics data. Recently, two community-wide efforts, DREAM4 and DREAM5, have been established to benchmark network inference techniques using gene expression measurements. In these challenges the overall top performer was the GENIE3 algorithm. This method decomposes the network inference task into separate regression problems for each gene in the network in which the expression values of a particular target gene are predicted using all other genes as possible predictors. Next, using tree-based ensemble methods, an importance measure for each predictor gene is calculated with respect to the target gene and a high feature importance is considered as putative evidence of a regulatory link existing between both genes. The contribution of this work is twofold. First, we generalize the regression decomposition strategy of GENIE3 to other feature importance methods. We compare the performance of support vector regression, the elastic net, random forest regression, symbolic regression and their ensemble variants in this setting to the original GENIE3 algorithm. To create the ensemble variants, we propose a subsampling approach which allows us to cast any feature selection algorithm that produces a feature ranking into an ensemble feature importance algorithm. We demonstrate that the ensemble setting is key to the network inference task, as only ensemble variants achieve top performance. As second contribution, we explore the effect of using rankwise averaged predictions of multiple ensemble algorithms as opposed to only one. We name this approach NIMEFI (Network Inference using Multiple Ensemble Feature Importance algorithms and show that this approach outperforms all individual methods in general, although on a specific network a single method can perform better. An implementation of NIMEFI has been made

Adjoint electron Monte Carlo calculations

International Nuclear Information System (INIS)

Jordan, T.M.

1986-01-01

Adjoint Monte Carlo is the most efficient method for accurate analysis of space systems exposed to natural and artificially enhanced electron environments. Recent adjoint calculations for isotropic electron environments include: comparative data for experimental measurements on electronics boxes; benchmark problem solutions for comparing total dose prediction methodologies; preliminary assessment of sectoring methods used during space system design; and total dose predictions on an electronics package. Adjoint Monte Carlo, forward Monte Carlo, and experiment are in excellent agreement for electron sources that simulate space environments. For electron space environments, adjoint Monte Carlo is clearly superior to forward Monte Carlo, requiring one to two orders of magnitude less computer time for relatively simple geometries. The solid-angle sectoring approximations used for routine design calculations can err by more than a factor of 2 on dose in simple shield geometries. For critical space systems exposed to severe electron environments, these potential sectoring errors demand the establishment of large design margins and/or verification of shield design by adjoint Monte Carlo/experiment

Ensemble of classifiers based network intrusion detection system performance bound

CSIR Research Space (South Africa)

Mkuzangwe, Nenekazi NP

2017-11-01

Full Text Available This paper provides a performance bound of a network intrusion detection system (NIDS) that uses an ensemble of classifiers. Currently researchers rely on implementing the ensemble of classifiers based NIDS before they can determine the performance...

A Ruby API to query the Ensembl database for genomic features.

Science.gov (United States)

Strozzi, Francesco; Aerts, Jan

2011-04-01

The Ensembl database makes genomic features available via its Genome Browser. It is also possible to access the underlying data through a Perl API for advanced querying. We have developed a full-featured Ruby API to the Ensembl databases, providing the same functionality as the Perl interface with additional features. A single Ruby API is used to access different releases of the Ensembl databases and is also able to query multi-species databases. Most functionality of the API is provided using the ActiveRecord pattern. The library depends on introspection to make it release independent. The API is available through the Rubygem system and can be installed with the command gem install ruby-ensembl-api.

Monte Carlo simulation of electron thermalization in scintillator materials: Implications for scintillator nonproportionality

Energy Technology Data Exchange (ETDEWEB)

Prange, Micah P. [Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Xie, YuLong [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Campbell, Luke W. [National Security Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Gao, Fei [Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan 48109, USA; Kerisit, Sebastien [Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA

2017-12-21

The lack of reliable quantitative estimates of the length and time scales associated with hot electron thermalization after a gamma-ray induced energy cascade obscures the interplay of various microscopic processes controlling scintillator performance and hampers the search for improved detector materials. We apply a detailed microscopic kinetic Monte Carlo model of the creation and subsequent thermalization of hot electrons produced by gamma irradiation of six important scintillating crystals to determine the spatial extent of the cloud of excitations produced by gamma rays and the time required for the cloud to thermalize with the host lattice. The main ingredients of the model are ensembles of microscopic track structures produced upon gamma excitation (including the energy distribution of the excited carriers), numerical estimates of electron-phonon scattering rates, and a calculated particle dispersion to relate the speed and energy of excited carriers. All these ingredients are based on first-principles density functional theory calculations of the electronic and phonon band structures of the materials. Details of the Monte Carlo model are presented along with results for thermalization time and distance distributions. These results are discussed in light of previous work. It is found that among the studied materials, calculated thermalization distances are positively correlated with measured nonproportionality. In the important class of halide scintillators, the particle dispersion is found to be more influential than the largest phonon energy in determining the thermalization distance.

Monte Carlo: Basics

OpenAIRE

Murthy, K. P. N.

2001-01-01

An introduction to the basics of Monte Carlo is given. The topics covered include, sample space, events, probabilities, random variables, mean, variance, covariance, characteristic function, chebyshev inequality, law of large numbers, central limit theorem (stable distribution, Levy distribution), random numbers (generation and testing), random sampling techniques (inversion, rejection, sampling from a Gaussian, Metropolis sampling), analogue Monte Carlo and Importance sampling (exponential b...

An Adaptive Approach to Mitigate Background Covariance Limitations in the Ensemble Kalman Filter

KAUST Repository

Song, Hajoon

2010-07-01

A new approach is proposed to address the background covariance limitations arising from undersampled ensembles and unaccounted model errors in the ensemble Kalman filter (EnKF). The method enhances the representativeness of the EnKF ensemble by augmenting it with new members chosen adaptively to add missing information that prevents the EnKF from fully fitting the data to the ensemble. The vectors to be added are obtained by back projecting the residuals of the observation misfits from the EnKF analysis step onto the state space. The back projection is done using an optimal interpolation (OI) scheme based on an estimated covariance of the subspace missing from the ensemble. In the experiments reported here, the OI uses a preselected stationary background covariance matrix, as in the hybrid EnKF–three-dimensional variational data assimilation (3DVAR) approach, but the resulting correction is included as a new ensemble member instead of being added to all existing ensemble members. The adaptive approach is tested with the Lorenz-96 model. The hybrid EnKF–3DVAR is used as a benchmark to evaluate the performance of the adaptive approach. Assimilation experiments suggest that the new adaptive scheme significantly improves the EnKF behavior when it suffers from small size ensembles and neglected model errors. It was further found to be competitive with the hybrid EnKF–3DVAR approach, depending on ensemble size and data coverage.

Ensemble averaged structure–function relationship for nanocrystals: effective superparamagnetic Fe clusters with catalytically active Pt skin [Ensemble averaged structure-function relationship for composite nanocrystals: magnetic bcc Fe clusters with catalytically active fcc Pt skin

Energy Technology Data Exchange (ETDEWEB)

Petkov, Valeri [Central Michigan University, Mt. Pleasant, MI (United States); Prasai, Binay [Central Michigan University, Mt. Pleasant, MI (United States); Shastri, Sarvjit [Argonne National Lab. (ANL), Argonne, IL (United States). X-ray Science Division; Park, Hyun-Uk [Sungkyunkwan University, Suwon (Korea). Department of Chemistry; Kwon, Young-Uk [Sungkyunkwan University, Suwon (Korea). Department of Chemistry; Skumryev, Vassil [Institucio Catalana de Recerca i Estudis Avançats (ICREA), Barcelona (Spain); Universitat Autònoma de Barcelona (Spain). Department of Physics

2017-09-12

Practical applications require the production and usage of metallic nanocrystals (NCs) in large ensembles. Besides, due to their cluster-bulk solid duality, metallic NCs exhibit a large degree of structural diversity. This poses the question as to what atomic-scale basis is to be used when the structure–function relationship for metallic NCs is to be quantified precisely. In this paper, we address the question by studying bi-functional Fe core-Pt skin type NCs optimized for practical applications. In particular, the cluster-like Fe core and skin-like Pt surface of the NCs exhibit superparamagnetic properties and a superb catalytic activity for the oxygen reduction reaction, respectively. We determine the atomic-scale structure of the NCs by non-traditional resonant high-energy X-ray diffraction coupled to atomic pair distribution function analysis. Using the experimental structure data we explain the observed magnetic and catalytic behavior of the NCs in a quantitative manner. Lastly, we demonstrate that NC ensemble-averaged 3D positions of atoms obtained by advanced X-ray scattering techniques are a very proper basis for not only establishing but also quantifying the structure–function relationship for the increasingly complex metallic NCs explored for practical applications.

Finite-Temperature Variational Monte Carlo Method for Strongly Correlated Electron Systems

Science.gov (United States)

Takai, Kensaku; Ido, Kota; Misawa, Takahiro; Yamaji, Youhei; Imada, Masatoshi

2016-03-01

A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in the imaginary-time formulation, starting from the infinite-temperature state that is well approximated by a small number of certain random initial states. Lower temperatures are progressively reached by the imaginary-time evolution. The algorithm follows the framework of the quantum transfer matrix and finite-temperature Lanczos methods, but we extend them to treat much larger system sizes without the negative sign problem by optimizing the truncated Hilbert space on the basis of the time-dependent variational principle (TDVP). This optimization algorithm is equivalent to the stochastic reconfiguration (SR) method that has been frequently used for the ground state to optimally truncate the Hilbert space. The obtained finite-temperature states allow an interpretation based on the thermal pure quantum (TPQ) state instead of the conventional canonical-ensemble average. Our method is tested for the one- and two-dimensional Hubbard models and its accuracy and efficiency are demonstrated.

MORSE Monte Carlo code

International Nuclear Information System (INIS)

Cramer, S.N.

1984-01-01

The MORSE code is a large general-use multigroup Monte Carlo code system. Although no claims can be made regarding its superiority in either theoretical details or Monte Carlo techniques, MORSE has been, since its inception at ORNL in the late 1960s, the most widely used Monte Carlo radiation transport code. The principal reason for this popularity is that MORSE is relatively easy to use, independent of any installation or distribution center, and it can be easily customized to fit almost any specific need. Features of the MORSE code are described

Adaptive calibration of (u,v)‐wind ensemble forecasts

DEFF Research Database (Denmark)

Pinson, Pierre

2012-01-01

of sufficient reliability. The original framework introduced here allows for an adaptive bivariate calibration of these ensemble forecasts. The originality of this methodology lies in the fact that calibrated ensembles still consist of a set of (space–time) trajectories, after translation and dilation...... of translation and dilation factors are discussed. Copyright © 2012 Royal Meteorological Society...

Modeling polydispersive ensembles of diamond nanoparticles

International Nuclear Information System (INIS)

Barnard, Amanda S

2013-01-01

While significant progress has been made toward production of monodispersed samples of a variety of nanoparticles, in cases such as diamond nanoparticles (nanodiamonds) a significant degree of polydispersivity persists, so scaling-up of laboratory applications to industrial levels has its challenges. In many cases, however, monodispersivity is not essential for reliable application, provided that the inevitable uncertainties are just as predictable as the functional properties. As computational methods of materials design are becoming more widespread, there is a growing need for robust methods for modeling ensembles of nanoparticles, that capture the structural complexity characteristic of real specimens. In this paper we present a simple statistical approach to modeling of ensembles of nanoparticles, and apply it to nanodiamond, based on sets of individual simulations that have been carefully selected to describe specific structural sources that are responsible for scattering of fundamental properties, and that are typically difficult to eliminate experimentally. For the purposes of demonstration we show how scattering in the Fermi energy and the electronic band gap are related to different structural variations (sources), and how these results can be combined strategically to yield statistically significant predictions of the properties of an entire ensemble of nanodiamonds, rather than merely one individual ‘model’ particle or a non-representative sub-set. (paper)

Multivariate localization methods for ensemble Kalman filtering

KAUST Repository

Roh, S.

2015-12-03

In ensemble Kalman filtering (EnKF), the small number of ensemble members that is feasible to use in a practical data assimilation application leads to sampling variability of the estimates of the background error covariances. The standard approach to reducing the effects of this sampling variability, which has also been found to be highly efficient in improving the performance of EnKF, is the localization of the estimates of the covariances. One family of localization techniques is based on taking the Schur (element-wise) product of the ensemble-based sample covariance matrix and a correlation matrix whose entries are obtained by the discretization of a distance-dependent correlation function. While the proper definition of the localization function for a single state variable has been extensively investigated, a rigorous definition of the localization function for multiple state variables that exist at the same locations has been seldom considered. This paper introduces two strategies for the construction of localization functions for multiple state variables. The proposed localization functions are tested by assimilating simulated observations experiments into the bivariate Lorenz 95 model with their help.

Microcanonical ensemble extensive thermodynamics of Tsallis statistics

International Nuclear Information System (INIS)

Parvan, A.S.

2005-01-01

The microscopic foundation of the generalized equilibrium statistical mechanics based on the Tsallis entropy is given by using the Gibbs idea of statistical ensembles of the classical and quantum mechanics.The equilibrium distribution functions are derived by the thermodynamic method based upon the use of the fundamental equation of thermodynamics and the statistical definition of the functions of the state of the system. It is shown that if the entropic index ξ = 1/q - 1 in the microcanonical ensemble is an extensive variable of the state of the system, then in the thermodynamic limit z bar = 1/(q - 1)N = const the principle of additivity and the zero law of thermodynamics are satisfied. In particular, the Tsallis entropy of the system is extensive and the temperature is intensive. Thus, the Tsallis statistics completely satisfies all the postulates of the equilibrium thermodynamics. Moreover, evaluation of the thermodynamic identities in the microcanonical ensemble is provided by the Euler theorem. The principle of additivity and the Euler theorem are explicitly proved by using the illustration of the classical microcanonical ideal gas in the thermodynamic limit

Multivariate localization methods for ensemble Kalman filtering

KAUST Repository

Roh, S.

2015-05-08

In ensemble Kalman filtering (EnKF), the small number of ensemble members that is feasible to use in a practical data assimilation application leads to sampling variability of the estimates of the background error covariances. The standard approach to reducing the effects of this sampling variability, which has also been found to be highly efficient in improving the performance of EnKF, is the localization of the estimates of the covariances. One family of localization techniques is based on taking the Schur (entry-wise) product of the ensemble-based sample covariance matrix and a correlation matrix whose entries are obtained by the discretization of a distance-dependent correlation function. While the proper definition of the localization function for a single state variable has been extensively investigated, a rigorous definition of the localization function for multiple state variables has been seldom considered. This paper introduces two strategies for the construction of localization functions for multiple state variables. The proposed localization functions are tested by assimilating simulated observations experiments into the bivariate Lorenz 95 model with their help.

Multivariate localization methods for ensemble Kalman filtering

KAUST Repository

Roh, S.; Jun, M.; Szunyogh, I.; Genton, Marc G.

2015-01-01

In ensemble Kalman filtering (EnKF), the small number of ensemble members that is feasible to use in a practical data assimilation application leads to sampling variability of the estimates of the background error covariances. The standard approach to reducing the effects of this sampling variability, which has also been found to be highly efficient in improving the performance of EnKF, is the localization of the estimates of the covariances. One family of localization techniques is based on taking the Schur (entry-wise) product of the ensemble-based sample covariance matrix and a correlation matrix whose entries are obtained by the discretization of a distance-dependent correlation function. While the proper definition of the localization function for a single state variable has been extensively investigated, a rigorous definition of the localization function for multiple state variables has been seldom considered. This paper introduces two strategies for the construction of localization functions for multiple state variables. The proposed localization functions are tested by assimilating simulated observations experiments into the bivariate Lorenz 95 model with their help.

Multivariate localization methods for ensemble Kalman filtering

Science.gov (United States)

Roh, S.; Jun, M.; Szunyogh, I.; Genton, M. G.

2015-12-01

In ensemble Kalman filtering (EnKF), the small number of ensemble members that is feasible to use in a practical data assimilation application leads to sampling variability of the estimates of the background error covariances. The standard approach to reducing the effects of this sampling variability, which has also been found to be highly efficient in improving the performance of EnKF, is the localization of the estimates of the covariances. One family of localization techniques is based on taking the Schur (element-wise) product of the ensemble-based sample covariance matrix and a correlation matrix whose entries are obtained by the discretization of a distance-dependent correlation function. While the proper definition of the localization function for a single state variable has been extensively investigated, a rigorous definition of the localization function for multiple state variables that exist at the same locations has been seldom considered. This paper introduces two strategies for the construction of localization functions for multiple state variables. The proposed localization functions are tested by assimilating simulated observations experiments into the bivariate Lorenz 95 model with their help.

Microcanonical ensemble extensive thermodynamics of Tsallis statistics

International Nuclear Information System (INIS)

Parvan, A.S.

2006-01-01

The microscopic foundation of the generalized equilibrium statistical mechanics based on the Tsallis entropy is given by using the Gibbs idea of statistical ensembles of the classical and quantum mechanics. The equilibrium distribution functions are derived by the thermodynamic method based upon the use of the fundamental equation of thermodynamics and the statistical definition of the functions of the state of the system. It is shown that if the entropic index ξ=1/(q-1) in the microcanonical ensemble is an extensive variable of the state of the system, then in the thermodynamic limit z-bar =1/(q-1)N=const the principle of additivity and the zero law of thermodynamics are satisfied. In particular, the Tsallis entropy of the system is extensive and the temperature is intensive. Thus, the Tsallis statistics completely satisfies all the postulates of the equilibrium thermodynamics. Moreover, evaluation of the thermodynamic identities in the microcanonical ensemble is provided by the Euler theorem. The principle of additivity and the Euler theorem are explicitly proved by using the illustration of the classical microcanonical ideal gas in the thermodynamic limit

Lessons from Climate Modeling on the Design and Use of Ensembles for Crop Modeling

Science.gov (United States)

Wallach, Daniel; Mearns, Linda O.; Ruane, Alexander C.; Roetter, Reimund P.; Asseng, Senthold

2016-01-01

Working with ensembles of crop models is a recent but important development in crop modeling which promises to lead to better uncertainty estimates for model projections and predictions, better predictions using the ensemble mean or median, and closer collaboration within the modeling community. There are numerous open questions about the best way to create and analyze such ensembles. Much can be learned from the field of climate modeling, given its much longer experience with ensembles. We draw on that experience to identify questions and make propositions that should help make ensemble modeling with crop models more rigorous and informative. The propositions include defining criteria for acceptance of models in a crop MME, exploring criteria for evaluating the degree of relatedness of models in a MME, studying the effect of number of models in the ensemble, development of a statistical model of model sampling, creation of a repository for MME results, studies of possible differential weighting of models in an ensemble, creation of single model ensembles based on sampling from the uncertainty distribution of parameter values or inputs specifically oriented toward uncertainty estimation, the creation of super ensembles that sample more than one source of uncertainty, the analysis of super ensemble results to obtain information on total uncertainty and the separate contributions of different sources of uncertainty and finally further investigation of the use of the multi-model mean or median as a predictor.

Development of a Monte Carlo code for the data analysis of the {sup 18}F(p,α){sup 15}O reaction at astrophysical energies

Energy Technology Data Exchange (ETDEWEB)

Caruso, A.; Cherubini, S.; Spitaleri, C.; La Cognata, M.; Lamia, L.; Rapisarda, G.; Romano, S.; Sergi, ML. [Dipartimento di Fisica e Astronomia, Catania, Italy and INFN-Laboratori Nazionali del Sud, Catania (Italy); Crucillà, V. [INFN-Laboratori Nazionali del Sud, Catania (Italy); Gulino, M. [Universitá di Enna KORE, Enna, Italy and INFN-Laboratori Nazionali del Sud, Catania (Italy); Kubono, S. [Riken, Wako, Tokyo, Japan and Center for Nuclear Study, The University of Tokyo (Japan); Yamaguchi, H.; Hayakawa, S.; Wakabayashi, Y. [Center for Nuclear Study, The University of Tokyo (Japan); Iwasa, N. [Department of Physics, Tohoku University, Sendai (Japan); Kato, S. [Department of Physics, Yamagata University, Yamagata (Japan); Komatsubara, T. [Rare Isotope Science Project, Institute for Basic Science, Yuseong-daero, Yuseong-gu, Daejeon 305-811 (Korea, Republic of); Teranishi, T. [Department of Physics, Kyushu University, Fukuoka (Japan); Coc, A. [Centre de Spectrométrie Nucléaire et de Spectrométrie de Masse, Orsay (France); Hammache, F. [Institut de Physique Nucléaire, IN2P3, Orsay (France); and others

2015-02-24

Novae are astrophysical events (violent explosion) occurring in close binary systems consisting of a white dwarf and a main-sequence star or a star in a more advanced stage of evolution. They are called 'narrow systems' because the two components interact with each other: there is a process of mass exchange with resulting in the transfer of matter from the companion star to the white dwarf, leading to the formation of this last of the so-called accretion disk, rich mainly of hydrogen. Over time, more and more material accumulates until the pressure and the temperature reached are sufficient to trigger nuclear fusion reactions, rapidly converting a large part of the hydrogen into heavier elements. The products of 'hot hydrogen burning' are then placed in the interstellar medium as a result of violent explosions. Studies on the element abundances observed in these events can provide important information about the stages of evolution stellar. During the outbursts of novae some radioactive isotopes are synthesized: in particular, the decay of short-lived nuclei such as {sup 13}N and {sup 18}F with subsequent emission of gamma radiation energy below 511 keV. The gamma rays from products electron-positron annihilation of positrons emitted in the decay of {sup 18}F are the most abundant and the first observable as soon as the atmosphere of the nova starts to become transparent to gamma radiation. Hence the importance of the study of nuclear reactions that lead both to the formation and to the destruction of {sup 18}F. Among these, the {sup 18}F(p,α){sup 15}O reaction is one of the main channels of destruction. This reaction was then studied at energies of astrophysical interest. The experiment done at Riken, Japan, has as its objective the study of the {sup 18}F(p,α){sup 15}O reaction, using a beam of {sup 18}F produced at CRIB, to derive important information about the phenomenon of novae. In this paper we present the experimental technique and the

Single-particle model of a strongly driven, dense, nanoscale quantum ensemble

Science.gov (United States)

DiLoreto, C. S.; Rangan, C.

2018-01-01

We study the effects of interatomic interactions on the quantum dynamics of a dense, nanoscale, atomic ensemble driven by a strong electromagnetic field. We use a self-consistent, mean-field technique based on the pseudospectral time-domain method and a full, three-directional basis to solve the coupled Maxwell-Liouville equations. We find that interatomic interactions generate a decoherence in the state of an ensemble on a much faster time scale than the excited-state lifetime of individual atoms. We present a single-particle model of the driven, dense ensemble by incorporating interactions into a dephasing rate. This single-particle model reproduces the essential physics of the full simulation and is an efficient way of rapidly estimating the collective dynamics of a dense ensemble.

Monte Carlo theory and practice

International Nuclear Information System (INIS)

James, F.

1987-01-01

Historically, the first large-scale calculations to make use of the Monte Carlo method were studies of neutron scattering and absorption, random processes for which it is quite natural to employ random numbers. Such calculations, a subset of Monte Carlo calculations, are known as direct simulation, since the 'hypothetical population' of the narrower definition above corresponds directly to the real population being studied. The Monte Carlo method may be applied wherever it is possible to establish equivalence between the desired result and the expected behaviour of a stochastic system. The problem to be solved may already be of a probabilistic or statistical nature, in which case its Monte Carlo formulation will usually be a straightforward simulation, or it may be of a deterministic or analytic nature, in which case an appropriate Monte Carlo formulation may require some imagination and may appear contrived or artificial. In any case, the suitability of the method chosen will depend on its mathematical properties and not on its superficial resemblance to the problem to be solved. The authors show how Monte Carlo techniques may be compared with other methods of solution of the same physical problem