WorldWideScience

Sample records for heuristic molecular model

  1. Molecular genetic models related to schizophrenia and psychotic illness: heuristics and challenges.

    Science.gov (United States)

    O'Tuathaigh, Colm M P; Desbonnet, Lieve; Moran, Paula M; Kirby, Brian P; Waddington, John L

    2011-01-01

    Schizophrenia is a heritable disorder that may involve several common genes of small effect and/or rare copy number variation, with phenotypic heterogeneity across patients. Furthermore, any boundaries vis-à-vis other psychotic disorders are far from clear. Consequently, identification of informative animal models for this disorder, which typically relate to pharmacological and putative pathophysiological processes of uncertain validity, faces considerable challenges. In juxtaposition, the majority of mutant models for schizophrenia relate to the functional roles of a diverse set of genes associated with risk for the disorder or with such putative pathophysiological processes. This chapter seeks to outline the evidence from phenotypic studies in mutant models related to schizophrenia. These have commonly assessed the degree to which mutation of a schizophrenia-related gene is associated with the expression of several aspects of the schizophrenia phenotype or more circumscribed, schizophrenia-related endophenotypes; typically, they place specific emphasis on positive and negative symptoms and cognitive deficits, and extend to structural and other pathological features. We first consider the primary technological approaches to the generation of such mutants, to include their relative merits and demerits, and then highlight the diverse phenotypic approaches that have been developed for their assessment. The chapter then considers the application of mutant phenotypes to study pathobiological and pharmacological mechanisms thought to be relevant for schizophrenia, particularly in terms of dopaminergic and glutamatergic dysfunction, and to an increasing range of candidate susceptibility genes and copy number variants. Finally, we discuss several pertinent issues and challenges within the field which relate to both phenotypic evaluation and a growing appreciation of the functional genomics of schizophrenia and the involvement of gene × environment interactions.

  2. The Probability Heuristics Model of Syllogistic Reasoning.

    Science.gov (United States)

    Chater, Nick; Oaksford, Mike

    1999-01-01

    Proposes a probability heuristic model for syllogistic reasoning and confirms the rationality of this heuristic by an analysis of the probabilistic validity of syllogistic reasoning that treats logical inference as a limiting case of probabilistic inference. Meta-analysis and two experiments involving 40 adult participants and using generalized…

  3. Modeling reproductive decisions with simple heuristics

    Directory of Open Access Journals (Sweden)

    Peter Todd

    2013-10-01

    Full Text Available BACKGROUND Many of the reproductive decisions that humans make happen without much planning or forethought, arising instead through the use of simple choice rules or heuristics that involve relatively little information and processing. Nonetheless, these heuristic-guided decisions are typically beneficial, owing to humans' ecological rationality - the evolved fit between our constrained decision mechanisms and the adaptive problems we face. OBJECTIVE This paper reviews research on the ecological rationality of human decision making in the domain of reproduction, showing how fertility-related decisions are commonly made using various simple heuristics matched to the structure of the environment in which they are applied, rather than being made with information-hungry mechanisms based on optimization or rational economic choice. METHODS First, heuristics for sequential mate search are covered; these heuristics determine when to stop the process of mate search by deciding that a good-enough mate who is also mutually interested has been found, using a process of aspiration-level setting and assessing. These models are tested via computer simulation and comparison to demographic age-at-first-marriage data. Next, a heuristic process of feature-based mate comparison and choice is discussed, in which mate choices are determined by a simple process of feature-matching with relaxing standards over time. Parental investment heuristics used to divide resources among offspring are summarized. Finally, methods for testing the use of such mate choice heuristics in a specific population over time are then described.

  4. A heuristic forecasting model for stock decision

    OpenAIRE

    Zhang, D.; Jiang, Q.; Li, X.

    2005-01-01

    This paper describes a heuristic forecasting model based on neural networks for stock decision-making. Some heuristic strategies are presented for enhancing the learning capability of neural networks and obtaining better trading performance. The China Shanghai Composite Index is used as case study. The forecasting model can forecast the buying and selling signs according to the result of neural network prediction. Results are compared with a benchmark buy-and-hold strategy. ...

  5. Arational heuristic model of economic decision making

    OpenAIRE

    Grandori, Anna

    2010-01-01

    The article discuss the limits of both the rational actor and the behavioral paradigms in explaining and guiding innovative decision making and outlines a model of economic decision making that in the course of being 'heuristic' (research and discovery oriented) is also 'rational' (in the broad sense of following correct reasoning and scientific methods, non 'biasing'). The model specifies a set of 'rational heuristics' for innovative decision making, for the various sub-processes of problem ...

  6. Economic tour package model using heuristic

    Science.gov (United States)

    Rahman, Syariza Abdul; Benjamin, Aida Mauziah; Bakar, Engku Muhammad Nazri Engku Abu

    2014-07-01

    A tour-package is a prearranged tour that includes products and services such as food, activities, accommodation, and transportation, which are sold at a single price. Since the competitiveness within tourism industry is very high, many of the tour agents try to provide attractive tour-packages in order to meet tourist satisfaction as much as possible. Some of the criteria that are considered by the tourist are the number of places to be visited and the cost of the tour-packages. Previous studies indicate that tourists tend to choose economical tour-packages and aiming to visit as many places as they can cover. Thus, this study proposed tour-package model using heuristic approach. The aim is to find economical tour-packages and at the same time to propose as many places as possible to be visited by tourist in a given geographical area particularly in Langkawi Island. The proposed model considers only one starting point where the tour starts and ends at an identified hotel. This study covers 31 most attractive places in Langkawi Island from various categories of tourist attractions. Besides, the allocation of period for lunch and dinner are included in the proposed itineraries where it covers 11 popular restaurants around Langkawi Island. In developing the itinerary, the proposed heuristic approach considers time window for each site (hotel/restaurant/place) so that it represents real world implementation. We present three itineraries with different time constraints (1-day, 2-day and 3-day tour-package). The aim of economic model is to minimize the tour-package cost as much as possible by considering entrance fee of each visited place. We compare the proposed model with our uneconomic model from our previous study. The uneconomic model has no limitation to the cost with the aim to maximize the number of places to be visited. Comparison between the uneconomic and economic itinerary has shown that the proposed model have successfully achieved the objective that

  7. The beauty of simple models: Themes in recognition heuristic research

    Directory of Open Access Journals (Sweden)

    Daniel G. Goldstein

    2011-07-01

    Full Text Available The advantage of models that do not use flexible parameters is that one can precisely show to what degree they predict behavior, and in what situations. In three issues of this journal, the recognition heuristic has been examined carefully from many points of view. We comment here on four themes, the use of optimization models to understand the rationality of heuristics, the generalization of the recognition input beyond a binary judgment, new conditions for less-is-more effects, and the importance of specifying boundary conditions for cognitive heuristics.

  8. The heuristic value of redundancy models of aging.

    Science.gov (United States)

    Boonekamp, Jelle J; Briga, Michael; Verhulst, Simon

    2015-11-01

    Molecular studies of aging aim to unravel the cause(s) of aging bottom-up, but linking these mechanisms to organismal level processes remains a challenge. We propose that complementary top-down data-directed modelling of organismal level empirical findings may contribute to developing these links. To this end, we explore the heuristic value of redundancy models of aging to develop a deeper insight into the mechanisms causing variation in senescence and lifespan. We start by showing (i) how different redundancy model parameters affect projected aging and mortality, and (ii) how variation in redundancy model parameters relates to variation in parameters of the Gompertz equation. Lifestyle changes or medical interventions during life can modify mortality rate, and we investigate (iii) how interventions that change specific redundancy parameters within the model affect subsequent mortality and actuarial senescence. Lastly, as an example of data-directed modelling and the insights that can be gained from this, (iv) we fit a redundancy model to mortality patterns observed by Mair et al. (2003; Science 301: 1731-1733) in Drosophila that were subjected to dietary restriction and temperature manipulations. Mair et al. found that dietary restriction instantaneously reduced mortality rate without affecting aging, while temperature manipulations had more transient effects on mortality rate and did affect aging. We show that after adjusting model parameters the redundancy model describes both effects well, and a comparison of the parameter values yields a deeper insight in the mechanisms causing these contrasting effects. We see replacement of the redundancy model parameters by more detailed sub-models of these parameters as a next step in linking demographic patterns to underlying molecular mechanisms. Copyright © 2015 Elsevier Inc. All rights reserved.

  9. Heuristic Model Of The Composite Quality Index Of Environmental Assessment

    Science.gov (United States)

    Khabarov, A. N.; Knyaginin, A. A.; Bondarenko, D. V.; Shepet, I. P.; Korolkova, L. N.

    2017-01-01

    The goal of the paper is to present the heuristic model of the composite environmental quality index based on the integrated application of the elements of utility theory, multidimensional scaling, expert evaluation and decision-making. The composite index is synthesized in linear-quadratic form, it provides higher adequacy of the results of the assessment preferences of experts and decision-makers.

  10. A Scalable Heuristic for Viral Marketing Under the Tipping Model

    Science.gov (United States)

    2013-09-01

    Flixster is a social media website that allows users to share reviews and other information about cinema . [35] It was extracted in Dec. 2010. – FourSquare...work of Reichman were developed independently . We also note that Reichman performs no experimental evaluation of the algorithm. A Scalable Heuristic...other dif- fusion models, such as the independent cascade model [21] and evolutionary graph theory [25] as well as probabilistic variants of the

  11. Usage of Modified Heuristic Model for Determination of Software Stability

    Directory of Open Access Journals (Sweden)

    Sergey Konstantinovich Marfenko

    2013-02-01

    Full Text Available The subject of this paper is analysis method for determining the stability of software against the attacks on its integrity. It is suggested to use the modified heuristic model of software reliability as mathematic basis of this method. This model is based on classic approach, but it takes into account impact levels of different software errors on system integrity. It allows to define critical characteristics of software: percentage of time in stable working, the possibility of failure.

  12. A heuristic model for working memory deficit in schizophrenia.

    Science.gov (United States)

    Qi, Zhen; Yu, Gina P; Tretter, Felix; Pogarell, Oliver; Grace, Anthony A; Voit, Eberhard O

    2016-11-01

    The life of schizophrenia patients is severely affected by deficits in working memory. In various brain regions, the reciprocal interactions between excitatory glutamatergic neurons and inhibitory GABAergic neurons are crucial. Other neurotransmitters, in particular dopamine, serotonin, acetylcholine, and norepinephrine, modulate the local balance between glutamate and GABA and therefore regulate the function of brain regions. Persistent alterations in the balances between the neurotransmitters can result in working memory deficits. Here we present a heuristic computational model that accounts for interactions among neurotransmitters across various brain regions. The model is based on the concept of a neurochemical interaction matrix at the biochemical level and combines this matrix with a mobile model representing physiological dynamic balances among neurotransmitter systems associated with working memory. The comparison of clinical and simulation results demonstrates that the model output is qualitatively very consistent with the available data. In addition, the model captured how perturbations migrated through different neurotransmitters and brain regions. Results showed that chronic administration of ketamine can cause a variety of imbalances, and application of an antagonist of the D2 receptor in PFC can also induce imbalances but in a very different manner. The heuristic computational model permits a variety of assessments of genetic, biochemical, and pharmacological perturbations and serves as an intuitive tool for explaining clinical and biological observations. The heuristic model is more intuitive than biophysically detailed models. It can serve as an important tool for interdisciplinary communication and even for psychiatric education of patients and relatives. This article is part of a Special Issue entitled "System Genetics" Guest Editor: Dr. Yudong Cai and Dr. Tao Huang. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Heuristic decision model for intelligent nuclear power systems design

    International Nuclear Information System (INIS)

    Nassersharif, B.; Portal, M.G.; Gaeta, M.J.

    1989-01-01

    The objective of this project was to investigate intelligent nuclear power systems design. A theoretical model of the design process has been developed. A fundamental process in this model is the heuristic decision making for design (i.e., selection of methods, components, materials, etc.). Rule-based expert systems do not provide the completeness that is necessary to generate good design. A new method, based on the fuzzy set theory, has been developed and is presented here. A feedwater system knowledge base (KB) was developed for a prototype software experiment to benchmark the theory

  14. Molecular Modeling

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 9; Issue 5. Molecular Modeling: A Powerful Tool for Drug Design and Molecular Docking. Rama Rao Nadendla. General Article Volume 9 Issue 5 May 2004 pp 51-60. Fulltext. Click here to view fulltext PDF. Permanent link:

  15. Exploring Higher Education Governance: Analytical Models and Heuristic Frameworks

    Directory of Open Access Journals (Sweden)

    Burhan FINDIKLI

    2017-08-01

    Full Text Available Governance in higher education, both at institutional and systemic levels, has experienced substantial changes within recent decades because of a range of world-historical processes such as massification, growth, globalization, marketization, public sector reforms, and the emergence of knowledge economy and society. These developments have made governance arrangements and decision-making processes in higher education more complex and multidimensional more than ever and forced scholars to build new analytical and heuristic tools and strategies to grasp the intricacy and diversity of higher education governance dynamics. This article provides a systematic discussion of how and through which tools prominent scholars of higher education have analyzed governance in this sector by examining certain heuristic frameworks and analytical models. Additionally, the article shows how social scientific analysis of governance in higher education has proceeded in a cumulative way with certain revisions and syntheses rather than radical conceptual and theoretical ruptures from Burton R. Clark’s seminal work to the present, revealing conceptual and empirical junctures between them.

  16. Generalizing a model beyond the inherence heuristic and applying it to beliefs about objective value.

    Science.gov (United States)

    Wood, Graham

    2014-10-01

    The inherence heuristic is characterized as part of an instantiation of a more general model that describes the interaction between undeveloped intuitions, produced by System 1 heuristics, and developed beliefs, constructed by System 2 reasoning. The general model is described and illustrated by examining another instantiation of the process that constructs belief in objective moral value.

  17. Modelling antibody side chain conformations using heuristic database search.

    Science.gov (United States)

    Ritchie, D W; Kemp, G J

    1997-01-01

    We have developed a knowledge-based system which models the side chain conformations of residues in the variable domains of antibody Fv fragments. The system is written in Prolog and uses an object-oriented database of aligned antibody structures in conjunction with a side chain rotamer library. The antibody database provides 3-dimensional clusters of side chain conformations which can be copied en masse into the model structure. The object-oriented database architecture facilitates a navigational style of database access, necessary to assemble side chains clusters. Around 60% of the model is built using side chain clusters and this eliminates much of the combinatorial complexity associated with many other side chain placement algorithms. Construction and placement of side chain clusters is guided by a heuristic cost function based on a simple model of side chain packing interactions. Even with a simple model, we find that a large proportion of side chain conformations are modelled accurately. We expect our approach could be used with other homologous protein families, in addition to antibodies, both to improve the quality of model structures and to give a "smart start" to the side chain placement problem.

  18. Cost optimization model and its heuristic genetic algorithms

    International Nuclear Information System (INIS)

    Liu Wei; Wang Yongqing; Guo Jilin

    1999-01-01

    Interest and escalation are large quantity in proportion to the cost of nuclear power plant construction. In order to optimize the cost, the mathematics model of cost optimization for nuclear power plant construction was proposed, which takes the maximum net present value as the optimization goal. The model is based on the activity networks of the project and is an NP problem. A heuristic genetic algorithms (HGAs) for the model was introduced. In the algorithms, a solution is represented with a string of numbers each of which denotes the priority of each activity for assigned resources. The HGAs with this encoding method can overcome the difficulty which is harder to get feasible solutions when using the traditional GAs to solve the model. The critical path of the activity networks is figured out with the concept of predecessor matrix. An example was computed with the HGAP programmed in C language. The results indicate that the model is suitable for the objectiveness, the algorithms is effective to solve the model

  19. Molecular modeling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-01-01

    Full Text Available The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and the exponential growth of the knowledge of protein structures have made it possible for organic compounds to be tailored to decrease the harmful side effects and increase the potency. This article provides a detailed description of the techniques employed in molecular modeling. Molecular modeling is a rapidly developing discipline, and has been supported by the dramatic improvements in computer hardware and software in recent years.

  20. 'Oscillator-wave' model: properties and heuristic instances

    International Nuclear Information System (INIS)

    Damgov, Vladimir; Trenchev, Plamen; Sheiretsky, Kostadin

    2003-01-01

    The article considers a generalized model of an oscillator, subjected to the influence of an external wave. It is shown that the systems of diverse physical background, which this model encompasses by their nature, should belong to the broader, proposed in previous works class of 'kick-excited self-adaptive dynamical systems'. The theoretical treatment includes an analytic approach to the conditions for emergence of small and large amplitudes, i.e. weak and strong non-linearity of the system. Derived also are generalized conditions for the transition of systems of this 'oscillator-wave' type to non-regular and chaotic behaviour. For the purpose of demonstrating the heuristic properties of the generalized oscillator-wave model from this point of view are considered the relevant systems and phenomena of the quantized cyclotron resonance and the megaquantum resonance-wave model of the Solar System. We point to a number of other natural and scientific phenomena, which can be effectively analyzed from the point of view of the developed approach. In particular we stress on the possibility for development and the wide applicability of specific wave influences, for example for the improvement and the speeding up of technological processes

  1. Molecular Modelling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-12-01

    Full Text Available

    The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important
    tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and
    the exponential growth of the knowledge of protein structures have made it possible for organic compounds to tailored to
    decrease harmful side effects and increase the potency. This article provides a detailed description of the techniques
    employed in molecular modeling. Molecular modelling is a rapidly developing discipline, and has been supported from
    the dramatic improvements in computer hardware and software in recent years.

  2. How the twain can meet: Prospect theory and models of heuristics in risky choice.

    Science.gov (United States)

    Pachur, Thorsten; Suter, Renata S; Hertwig, Ralph

    2017-03-01

    Two influential approaches to modeling choice between risky options are algebraic models (which focus on predicting the overt decisions) and models of heuristics (which are also concerned with capturing the underlying cognitive process). Because they rest on fundamentally different assumptions and algorithms, the two approaches are usually treated as antithetical, or even incommensurable. Drawing on cumulative prospect theory (CPT; Tversky & Kahneman, 1992) as the currently most influential instance of a descriptive algebraic model, we demonstrate how the two modeling traditions can be linked. CPT's algebraic functions characterize choices in terms of psychophysical (diminishing sensitivity to probabilities and outcomes) as well as psychological (risk aversion and loss aversion) constructs. Models of heuristics characterize choices as rooted in simple information-processing principles such as lexicographic and limited search. In computer simulations, we estimated CPT's parameters for choices produced by various heuristics. The resulting CPT parameter profiles portray each of the choice-generating heuristics in psychologically meaningful ways-capturing, for instance, differences in how the heuristics process probability information. Furthermore, CPT parameters can reflect a key property of many heuristics, lexicographic search, and track the environment-dependent behavior of heuristics. Finally, we show, both in an empirical and a model recovery study, how CPT parameter profiles can be used to detect the operation of heuristics. We also address the limits of CPT's ability to capture choices produced by heuristics. Our results highlight an untapped potential of CPT as a measurement tool to characterize the information processing underlying risky choice. Copyright © 2017 Elsevier Inc. All rights reserved.

  3. Threshold models of recognition and the recognition heuristic

    Directory of Open Access Journals (Sweden)

    Edgar Erdfelder

    2011-02-01

    Full Text Available According to the recognition heuristic (RH theory, decisions follow the recognition principle: Given a high validity of the recognition cue, people should prefer recognized choice options compared to unrecognized ones. Assuming that the memory strength of choice options is strongly correlated with both the choice criterion and recognition judgments, the RH is a reasonable strategy that approximates optimal decisions with a minimum of cognitive effort (Davis-Stober, Dana, and Budescu, 2010. However, theories of recognition memory are not generally compatible with this assumption. For example, some threshold models of recognition presume that recognition judgments can arise from two types of cognitive states: (1 certainty states in which judgments are almost perfectly correlated with memory strength and (2 uncertainty states in which recognition judgments reflect guessing rather than differences in memory strength. We report an experiment designed to test the prediction that the RH applies to certainty states only. Our results show that memory states rather than recognition judgments affect use of recognition information in binary decisions.

  4. Prediction of retention in micellar electrokinetic chromatography based on molecular structural descriptors by using the heuristic method

    International Nuclear Information System (INIS)

    Liu Huanxiang; Yao Xiaojun; Liu Mancang; Hu Zhide; Fan Botao

    2006-01-01

    Based on calculated molecular descriptors from the solutes' structure alone, the micelle-water partition coefficients of 103 solutes in micellar electrokinetic chromatography (MEKC) were predicted using the heuristic method (HM). At the same time, in order to show the influence of different molecular descriptors on the micelle-water partition of solute and to well understand the retention mechanism in MEKC, HM was used to build several multivariable linear models using different numbers of molecular descriptors. The best 6-parameter model gave the following results: the square of correlation coefficient R 2 was 0.958 and the mean relative error was 3.98%, which proved that the predictive values were in good agreement with the experimental results. From the built model, it can be concluded that the hydrophobic, H-bond, polar interactions of solutes with the micellar and aqueous phases are the main factors that determine their partitioning behavior. In addition, this paper provided a simple, fast and effective method for predicting the retention of the solutes in MEKC from their structures and gave some insight into structural features related to the retention of the solutes

  5. Heuristics for Hierarchical Partitioning with Application to Model Checking

    DEFF Research Database (Denmark)

    Möller, Michael Oliver; Alur, Rajeev

    2001-01-01

    Given a collection of connected components, it is often desired to cluster together parts of strong correspondence, yielding a hierarchical structure. We address the automation of this process and apply heuristics to battle the combinatorial and computational complexity. We define a cost function...... that captures the quality of a structure relative to the connections and favors shallow structures with a low degree of branching. Finding a structure with minimal cost is NP-complete. We present a greedy polynomial-time algorithm that approximates good solutions incrementally by local evaluation of a heuristic...... function. We argue for a heuristic function based on four criteria: the number of enclosed connections, the number of components, the number of touched connections and the depth of the structure. We report on an application in the context of formal verification, where our algorithm serves as a preprocessor...

  6. We favor formal models of heuristics rather than lists of loose dichotomies : A reply to Evans and Over

    OpenAIRE

    Marewski, J.; Gaissmaier, W.; Gigerenzer, G.

    2010-01-01

    In their comment on Marewski et al. (good judgments do not require complex cognition, 2009) Evans and Over (heuristic thinking and human intelligence: a commentary on Marewski, Gaissmaier and Gigerenzer, 2009) conjectured that heuristics can often lead to biases and are not error free. This is a most surprising critique. The computational models of heuristics we have tested allow for quantitative predictions of how many errors a given heuristic will make, and we and others have measured the a...

  7. The heuristic value of redundancy models of aging

    NARCIS (Netherlands)

    Boonekamp, Jelle J.; Briga, Michael; Verhulst, Simon

    Molecular studies of aging aim to unravel the cause(s) of aging bottom-up, but linking these mechanisms to organismal level processes remains a challenge. We propose that complementary top-down data-directed modelling of organismal level empirical findings may contribute to developing these links.

  8. The heuristic value of redundancy models of aging

    NARCIS (Netherlands)

    Boonekamp, Jelle J.; Briga, Michael; Verhulst, Simon

    2015-01-01

    Molecular studies of aging aim to unravel the cause(s) of aging bottom-up, but linking these mechanisms to organismal level processes remains a challenge. We propose that complementary top-down data-directed modelling of organismal level empirical findings may contribute to developing these links.

  9. Deterministic and heuristic models of forecasting spare parts demand

    Directory of Open Access Journals (Sweden)

    Ivan S. Milojević

    2012-04-01

    of preventive maintenance, the number of assets on which the preventive maintenance procedures are performed and the technology of maintaining procedures are known, then the range and the quantity of spare parts needed to perform these procedures are also known. Heuristic forecasting is related to the experts. Armed forces use it for the assessment of combat situation, taking into account the opponent's and its own action tactics, forecasting enemy's intentions, analyzing the plan of operations, making decision for the plan of action, etc. In this case, relatively unregulated systems are those in which there is no data about the observed phenomenon and its development in the past. In addition to the fact that the above data does not exist, there is a need for spare parts demand forecasts for the purpose of decision making and inventory management. This primarily relates to the period of transition from an unregulated to a regulated system. In this case, forecasting has a limited range. No forecasting can be done for a longer period; the forecasting is reduced to the next relevant interval, i.e. to the interval relevant for the system. The application of another, relatively simple model which uses computer techniques has no particular limitations, but for that reason its results are time-limited; results are obtained only for the subsequent relevant period. The results of this model have a very limited range in planning. This model is applicable mainly in unregulated systems. It is suitable for so-called condition 'clearing'. After one or two closed cycles, a situation is brought to order, but then much more sensitive models are needed.

  10. Application of heuristic and machine-learning approach to engine model calibration

    Science.gov (United States)

    Cheng, Jie; Ryu, Kwang R.; Newman, C. E.; Davis, George C.

    1993-03-01

    Automation of engine model calibration procedures is a very challenging task because (1) the calibration process searches for a goal state in a huge, continuous state space, (2) calibration is often a lengthy and frustrating task because of complicated mutual interference among the target parameters, and (3) the calibration problem is heuristic by nature, and often heuristic knowledge for constraining a search cannot be easily acquired from domain experts. A combined heuristic and machine learning approach has, therefore, been adopted to improve the efficiency of model calibration. We developed an intelligent calibration program called ICALIB. It has been used on a daily basis for engine model applications, and has reduced the time required for model calibrations from many hours to a few minutes on average. In this paper, we describe the heuristic control strategies employed in ICALIB such as a hill-climbing search based on a state distance estimation function, incremental problem solution refinement by using a dynamic tolerance window, and calibration target parameter ordering for guiding the search. In addition, we present the application of a machine learning program called GID3* for automatic acquisition of heuristic rules for ordering target parameters.

  11. Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

    Directory of Open Access Journals (Sweden)

    Fiehn Oliver

    2007-03-01

    Full Text Available Abstract Background Structure elucidation of unknown small molecules by mass spectrometry is a challenge despite advances in instrumentation. The first crucial step is to obtain correct elemental compositions. In order to automatically constrain the thousands of possible candidate structures, rules need to be developed to select the most likely and chemically correct molecular formulas. Results An algorithm for filtering molecular formulas is derived from seven heuristic rules: (1 restrictions for the number of elements, (2 LEWIS and SENIOR chemical rules, (3 isotopic patterns, (4 hydrogen/carbon ratios, (5 element ratio of nitrogen, oxygen, phosphor, and sulphur versus carbon, (6 element ratio probabilities and (7 presence of trimethylsilylated compounds. Formulas are ranked according to their isotopic patterns and subsequently constrained by presence in public chemical databases. The seven rules were developed on 68,237 existing molecular formulas and were validated in four experiments. First, 432,968 formulas covering five million PubChem database entries were checked for consistency. Only 0.6% of these compounds did not pass all rules. Next, the rules were shown to effectively reducing the complement all eight billion theoretically possible C, H, N, S, O, P-formulas up to 2000 Da to only 623 million most probable elemental compositions. Thirdly 6,000 pharmaceutical, toxic and natural compounds were selected from DrugBank, TSCA and DNP databases. The correct formulas were retrieved as top hit at 80–99% probability when assuming data acquisition with complete resolution of unique compounds and 5% absolute isotope ratio deviation and 3 ppm mass accuracy. Last, some exemplary compounds were analyzed by Fourier transform ion cyclotron resonance mass spectrometry and by gas chromatography-time of flight mass spectrometry. In each case, the correct formula was ranked as top hit when combining the seven rules with database queries. Conclusion The

  12. Information Processing and Risk Perception: An Adaptation of the Heuristic-Systematic Model.

    Science.gov (United States)

    Trumbo, Craig W.

    2002-01-01

    Describes heuristic-systematic information-processing model and risk perception--the two major conceptual areas of the analysis. Discusses the proposed model, describing the context of the data collections (public health communication involving cancer epidemiology) and providing the results of a set of three replications using the proposed model.…

  13. The application of the heuristic-systematic processing model to treatment decision making about prostate cancer.

    Science.gov (United States)

    Steginga, Suzanne K; Occhipinti, Stefano

    2004-01-01

    The study investigated the utility of the Heuristic-Systematic Processing Model as a framework for the investigation of patient decision making. A total of 111 men recently diagnosed with localized prostate cancer were assessed using Verbal Protocol Analysis and self-report measures. Study variables included men's use of nonsystematic and systematic information processing, desire for involvement in decision making, and the individual differences of health locus of control, tolerance of ambiguity, and decision-related uncertainty. Most men (68%) preferred that decision making be shared equally between them and their doctor. Men's use of the expert opinion heuristic was related to men's verbal reports of decisional uncertainty and having a positive orientation to their doctor and medical care; a desire for greater involvement in decision making was predicted by a high internal locus of health control. Trends were observed for systematic information processing to increase when the heuristic strategy used was negatively affect laden and when men were uncertain about the probabilities for cure and side effects. There was a trend for decreased systematic processing when the expert opinion heuristic was used. Findings were consistent with the Heuristic-Systematic Processing Model and suggest that this model has utility for future research in applied decision making about health.

  14. We favor formal models of heuristics rather than lists of loose dichotomies: a reply to Evans and Over

    Science.gov (United States)

    Gigerenzer, Gerd

    2009-01-01

    In their comment on Marewski et al. (good judgments do not require complex cognition, 2009) Evans and Over (heuristic thinking and human intelligence: a commentary on Marewski, Gaissmaier and Gigerenzer, 2009) conjectured that heuristics can often lead to biases and are not error free. This is a most surprising critique. The computational models of heuristics we have tested allow for quantitative predictions of how many errors a given heuristic will make, and we and others have measured the amount of error by analysis, computer simulation, and experiment. This is clear progress over simply giving heuristics labels, such as availability, that do not allow for quantitative comparisons of errors. Evans and Over argue that the reason people rely on heuristics is the accuracy-effort trade-off. However, the comparison between heuristics and more effortful strategies, such as multiple regression, has shown that there are many situations in which a heuristic is more accurate with less effort. Finally, we do not see how the fast and frugal heuristics program could benefit from a dual-process framework unless the dual-process framework is made more precise. Instead, the dual-process framework could benefit if its two “black boxes” (Type 1 and Type 2 processes) were substituted by computational models of both heuristics and other processes. PMID:19784854

  15. Simple Heuristic Approach to Introduction of the Black-Scholes Model

    Science.gov (United States)

    Yalamova, Rossitsa

    2010-01-01

    A heuristic approach to explaining of the Black-Scholes option pricing model in undergraduate classes is described. The approach draws upon the method of protocol analysis to encourage students to "think aloud" so that their mental models can be surfaced. It also relies upon extensive visualizations to communicate relationships that are…

  16. Evaluation of the Priority Heuristic as a Descriptive Model of Risky Decision Making: Comment on Brandstatter, Gigerenzer, and Hertwig (2006)

    Science.gov (United States)

    Birnbaum, Michael H.

    2008-01-01

    E. Brandstatter, G. Gigerenzer, and R. Hertwig (2006) contended that their priority heuristic, a type of lexicographic semiorder model, is more accurate than cumulative prospect theory (CPT) or transfer of attention exchange (TAX) models in describing risky decisions. However, there are 4 problems with their argument. First, their heuristic is not…

  17. Psychological Plausibility of the Theory of Probabilistic Mental Models and the Fast and Frugal Heuristics

    Science.gov (United States)

    Dougherty, Michael R.; Franco-Watkins, Ana M.; Thomas, Rick

    2008-01-01

    The theory of probabilistic mental models (PMM; G. Gigerenzer, U. Hoffrage, & H. Kleinbolting, 1991) has had a major influence on the field of judgment and decision making, with the most recent important modifications to PMM theory being the identification of several fast and frugal heuristics (G. Gigerenzer & D. G. Goldstein, 1996). These…

  18. Improving Critical Thinking Skills Using Learning Model Logan Avenue Problem Solving (LAPS)-Heuristic

    Science.gov (United States)

    Anggrianto, Desi; Churiyah, Madziatul; Arief, Mohammad

    2016-01-01

    This research was conducted in order to know the effect of Logan Avenue Problem Solving (LAPS)-Heuristic learning model towards critical thinking skills of students of class X Office Administration (APK) in SMK Negeri 1 Ngawi, East Java, Indonesia on material curve and equilibrium of demand and supply, subject Introduction to Economics and…

  19. A reference-dependent model of the price-quality heuristic

    NARCIS (Netherlands)

    Gneezy, A.; Gneezy, U.; Lauga, D.O.

    2014-01-01

    People often use price as a proxy for quality, resulting in a positive correlation between prices and product liking, known as the "price- quality" (P-Q) heuristic. Using data from three experiments conducted at a winery, this article offers a more complex and complete reference-dependent model of

  20. Academic Freedom in Classroom Speech: A Heuristic Model for U.S. Catholic Higher Education

    Science.gov (United States)

    Jacobs, Richard M.

    2010-01-01

    As the nation's Catholic universities and colleges continually clarify their identity, this article examines academic freedom in classroom speech, offering a heuristic model for use as board members, academic administrators, and faculty leaders discuss, evaluate, and judge allegations of misconduct in classroom speech. Focusing upon the practice…

  1. Heuristic decision making.

    Science.gov (United States)

    Gigerenzer, Gerd; Gaissmaier, Wolfgang

    2011-01-01

    As reflected in the amount of controversy, few areas in psychology have undergone such dramatic conceptual changes in the past decade as the emerging science of heuristics. Heuristics are efficient cognitive processes, conscious or unconscious, that ignore part of the information. Because using heuristics saves effort, the classical view has been that heuristic decisions imply greater errors than do "rational" decisions as defined by logic or statistical models. However, for many decisions, the assumptions of rational models are not met, and it is an empirical rather than an a priori issue how well cognitive heuristics function in an uncertain world. To answer both the descriptive question ("Which heuristics do people use in which situations?") and the prescriptive question ("When should people rely on a given heuristic rather than a complex strategy to make better judgments?"), formal models are indispensable. We review research that tests formal models of heuristic inference, including in business organizations, health care, and legal institutions. This research indicates that (a) individuals and organizations often rely on simple heuristics in an adaptive way, and (b) ignoring part of the information can lead to more accurate judgments than weighting and adding all information, for instance for low predictability and small samples. The big future challenge is to develop a systematic theory of the building blocks of heuristics as well as the core capacities and environmental structures these exploit.

  2. Neural model of gene regulatory network: a survey on supportive meta-heuristics.

    Science.gov (United States)

    Biswas, Surama; Acharyya, Sriyankar

    2016-06-01

    Gene regulatory network (GRN) is produced as a result of regulatory interactions between different genes through their coded proteins in cellular context. Having immense importance in disease detection and drug finding, GRN has been modelled through various mathematical and computational schemes and reported in survey articles. Neural and neuro-fuzzy models have been the focus of attraction in bioinformatics. Predominant use of meta-heuristic algorithms in training neural models has proved its excellence. Considering these facts, this paper is organized to survey neural modelling schemes of GRN and the efficacy of meta-heuristic algorithms towards parameter learning (i.e. weighting connections) within the model. This survey paper renders two different structure-related approaches to infer GRN which are global structure approach and substructure approach. It also describes two neural modelling schemes, such as artificial neural network/recurrent neural network based modelling and neuro-fuzzy modelling. The meta-heuristic algorithms applied so far to learn the structure and parameters of neutrally modelled GRN have been reviewed here.

  3. Parameter estimation with bio-inspired meta-heuristic optimization: modeling the dynamics of endocytosis

    Directory of Open Access Journals (Sweden)

    Tashkova Katerina

    2011-10-01

    Full Text Available Abstract Background We address the task of parameter estimation in models of the dynamics of biological systems based on ordinary differential equations (ODEs from measured data, where the models are typically non-linear and have many parameters, the measurements are imperfect due to noise, and the studied system can often be only partially observed. A representative task is to estimate the parameters in a model of the dynamics of endocytosis, i.e., endosome maturation, reflected in a cut-out switch transition between the Rab5 and Rab7 domain protein concentrations, from experimental measurements of these concentrations. The general parameter estimation task and the specific instance considered here are challenging optimization problems, calling for the use of advanced meta-heuristic optimization methods, such as evolutionary or swarm-based methods. Results We apply three global-search meta-heuristic algorithms for numerical optimization, i.e., differential ant-stigmergy algorithm (DASA, particle-swarm optimization (PSO, and differential evolution (DE, as well as a local-search derivative-based algorithm 717 (A717 to the task of estimating parameters in ODEs. We evaluate their performance on the considered representative task along a number of metrics, including the quality of reconstructing the system output and the complete dynamics, as well as the speed of convergence, both on real-experimental data and on artificial pseudo-experimental data with varying amounts of noise. We compare the four optimization methods under a range of observation scenarios, where data of different completeness and accuracy of interpretation are given as input. Conclusions Overall, the global meta-heuristic methods (DASA, PSO, and DE clearly and significantly outperform the local derivative-based method (A717. Among the three meta-heuristics, differential evolution (DE performs best in terms of the objective function, i.e., reconstructing the output, and in terms of

  4. Parameter estimation with bio-inspired meta-heuristic optimization: modeling the dynamics of endocytosis.

    Science.gov (United States)

    Tashkova, Katerina; Korošec, Peter; Silc, Jurij; Todorovski, Ljupčo; Džeroski, Sašo

    2011-10-11

    We address the task of parameter estimation in models of the dynamics of biological systems based on ordinary differential equations (ODEs) from measured data, where the models are typically non-linear and have many parameters, the measurements are imperfect due to noise, and the studied system can often be only partially observed. A representative task is to estimate the parameters in a model of the dynamics of endocytosis, i.e., endosome maturation, reflected in a cut-out switch transition between the Rab5 and Rab7 domain protein concentrations, from experimental measurements of these concentrations. The general parameter estimation task and the specific instance considered here are challenging optimization problems, calling for the use of advanced meta-heuristic optimization methods, such as evolutionary or swarm-based methods. We apply three global-search meta-heuristic algorithms for numerical optimization, i.e., differential ant-stigmergy algorithm (DASA), particle-swarm optimization (PSO), and differential evolution (DE), as well as a local-search derivative-based algorithm 717 (A717) to the task of estimating parameters in ODEs. We evaluate their performance on the considered representative task along a number of metrics, including the quality of reconstructing the system output and the complete dynamics, as well as the speed of convergence, both on real-experimental data and on artificial pseudo-experimental data with varying amounts of noise. We compare the four optimization methods under a range of observation scenarios, where data of different completeness and accuracy of interpretation are given as input. Overall, the global meta-heuristic methods (DASA, PSO, and DE) clearly and significantly outperform the local derivative-based method (A717). Among the three meta-heuristics, differential evolution (DE) performs best in terms of the objective function, i.e., reconstructing the output, and in terms of convergence. These results hold for both real and

  5. The Heuristic Model Based on LPR in the Context of Material Conversion

    Directory of Open Access Journals (Sweden)

    Wilk-Kołodziejczyk D.

    2017-09-01

    Full Text Available High complexity of the physical and chemical processes occurring in liquid metal is the reason why it is so difficult, impossible even sometimes, to make analytical models of these phenomena. In this situation, the use of heuristic models based on the experimental data and experience of technicians is fully justified since, in an approximate manner at least, they allow predicting the mechanical properties of the metal manufactured under given process conditions. The study presents a methodology applicable in the design of a heuristic model based on the formalism of the logic of plausible reasoning (LPR. The problem under consideration consists in finding a technological variant of the process that will give the desired product parameters while minimizing the cost of production. The conducted tests have shown the effectiveness of the proposed approach.

  6. A heuristic model for computational prediction of human branch point sequence.

    Science.gov (United States)

    Wen, Jia; Wang, Jue; Zhang, Qing; Guo, Dianjing

    2017-10-24

    Pre-mRNA splicing is the removal of introns from precursor mRNAs (pre-mRNAs) and the concurrent ligation of the flanking exons to generate mature mRNA. This process is catalyzed by the spliceosome, where the splicing factor 1 (SF1) specifically recognizes the seven-nucleotide branch point sequence (BPS) and the U2 snRNP later displaces the SF1 and binds to the BPS. In mammals, the degeneracy of BPS motifs together with the lack of a large set of experimentally verified BPSs complicates the task of BPS prediction in silico. In this paper, we develop a simple and yet efficient heuristic model for human BPS prediction based on a novel scoring scheme, which quantifies the splicing strength of putative BPSs. The candidate BPS is restricted exclusively within a defined BPS search region to avoid the influences of other elements in the intron and therefore the prediction accuracy is improved. Moreover, using two types of relative frequencies for human BPS prediction, we demonstrate our model outperformed other current implementations on experimentally verified human introns. We propose that the binding energy contributes to the molecular recognition involved in human pre-mRNA splicing. In addition, a genome-wide human BPS prediction is carried out. The characteristics of predicted BPSs are in accordance with experimentally verified human BPSs, and branch site positions relative to the 3'ss and the 5'end of the shortened AGEZ are consistent with the results of published papers. Meanwhile, a webserver for BPS predictor is freely available at http://biocomputer.bio.cuhk.edu.hk/BPS .

  7. A Heuristic Approach to Intra-Brain Communications Using Chaos in a Recurrent Neural Network Model

    Science.gov (United States)

    Soma, Ken-ichiro; Mori, Ryota; Sato, Ryuichi; Nara, Shigetoshi

    2011-09-01

    To approach functional roles of chaos in brain, a heuristic model to consider mechanisms of intra-brain communications is proposed. The key idea is to use chaos in firing pattern dynamics of a recurrent neural network consisting of birary state neurons, as propagation medium of pulse signals. Computer experiments and numerical methods are introduced to evaluate signal transport characteristics by calculating correlation functions between sending neurons and receiving neurons of pulse signals.

  8. Heuristic Sensitivity Analysis for Baker's Yeast Model Parameters

    OpenAIRE

    Leão, Celina P.; Soares, Filomena O.

    2004-01-01

    The baker's yeast, essentially composed by living cells of Saccharomyces cerevisiae, used in the bread making and beer industries as a microorganism, has an important industrial role. The simulation procedure represents then a necessary tool to understand clearly the baker's yeast fermentation process. The use of mathematical models based on mass balance equations requires the knowledge of the reaction kinetics, thermodynamics, and transport and physical properties. Models may be more or less...

  9. Beyond rational expectations: the effects of heuristic switching in an overlapping generations model

    OpenAIRE

    Boone, Brecht; Quaghebeur, Ewoud

    2018-01-01

    We explore the transitional dynamics in an Overlapping Generations framework with and without heuristic switching. Agents use simple heuristics to forecast the interest rate and the real wage. The fraction of agents using a specific heuristic depends on its relative forecasting performance. In the absence of heuristic switching, the results indicate that there is a lot of variation in the transitional dynamics over different parameter values and heuristics. They might even oscillate or diverg...

  10. Evaluation of usability of Spanish academic library web portals using a cognitive-emotional heuristic model

    Directory of Open Access Journals (Sweden)

    Daniel Muñoz-Egido

    2017-03-01

    Full Text Available In this paper a cognitive-emotional usability analysis model based on heuristics was used to analyze eighteen academic library web portals. Starting with a review of existing literature on the subject, a set of seventy-one heuristic criteria grouped into six aspects was designed, to which the metrics developed by SIRIUS were applied. The result of the evaluation reveals that the average usability of websites of university libraries analyzed stands at 72.30 over 100 with a standard deviation of 5.57. The aspects with the lowest scores were Attention and Long Term Memory and Learning, which were therefore approached less satisfactorily from the user’s point of view.

  11. A Heuristic Model for Supporting Users’ Decision-Making in Privacy Disclosure for Recommendation

    Directory of Open Access Journals (Sweden)

    Hongchen Wu

    2018-01-01

    Full Text Available Privacy issues have become a major concern in the web of resource sharing, and users often have difficulty managing their information disclosure in the context of high-quality experiences from social media and Internet of Things. Recent studies have shown that users’ disclosure decisions may be influenced by heuristics from the crowds, leading to inconsistency in the disclosure volumes and reduction of the prediction accuracy. Therefore, an analysis of why this influence occurs and how to optimize the user experience is highly important. We propose a novel heuristic model that defines the data structures of items and participants in social media, utilizes a modified decision-tree classifier that can predict participants’ disclosures, and puts forward a correlation analysis for detecting disclosure inconsistences. The heuristic model is applied to real-time dataset to evaluate the behavioral effects. Decision-tree classifier and correlation analysis indeed prove that some participants’ behaviors in information disclosures became decreasingly correlated during item requesting. Participants can be “persuaded” to change their disclosure behaviors, and the users’ answers to the mildly sensitive items tend to be more variable and less predictable. Using this approach, recommender systems in social media can thus know the users better and provide service with higher prediction accuracy.

  12. Parameter estimation in stochastic mammogram model by heuristic optimization techniques.

    NARCIS (Netherlands)

    Selvan, S.E.; Xavier, C.C.; Karssemeijer, N.; Sequeira, J.; Cherian, R.A.; Dhala, B.Y.

    2006-01-01

    The appearance of disproportionately large amounts of high-density breast parenchyma in mammograms has been found to be a strong indicator of the risk of developing breast cancer. Hence, the breast density model is popular for risk estimation or for monitoring breast density change in prevention or

  13. Designing of fuzzy expert heuristic models with cost management ...

    Indian Academy of Sciences (India)

    In genuine industrial case, problems are inescapable and pose enormous challenges to incorporate accurate sustainability factors into supplier selection. In this present study, three different primarily based multicriteria decision making fuzzy models have been compared with their deterministic version so as to resolve fuzzy ...

  14. The heterogeneous heuristic modeling framework for inferring decision processes

    NARCIS (Netherlands)

    Zhu, W.; Timmermans, H.J.P.; Rasouli, S.; Timmermans, H.J.P.

    2015-01-01

    Purpose – Increasing evidence suggests that choice behaviour in real world may be guided by principles of bounded rationality as opposed to typically assumed fully rational behaviour, based on the principle of utility- maximization. Under such circumstances, conventional rational choice models

  15. A heuristic model of the wire array z-pinch

    International Nuclear Information System (INIS)

    Haines, M.G.

    1998-01-01

    Recent experimental results at the Sandia National Laboratory have shown that the X-ray power increases as the number of wires n employed is increased, with a sharper increase in power when the wire gap is below a critical value. This paper proposes a model that can not only explain these phenomena, but also shows how the initial perturbations that lead to the Rayleigh-Taylor instability scale as n -1/2 . The model predicts the shell thickness at merger of the expanding separate wires which will mainly determine the final pinch radius. The largest amplitude Rayleigh-Taylor mode at the pinch time is also found, in reasonable agreement with experiment

  16. Heuristic model of education and a prototype of a system for remote siren activation in emergency

    Directory of Open Access Journals (Sweden)

    Paun Josif Bereš

    2013-02-01

    Full Text Available A heuristic models of methodical innovation with special emphasis on training of team members to work in emergency situations, where each team member must be aware of the importance of their work, must know and apply a methodology for finding the best solutions and feel satisfaction with the results as an individual and as a part of that team, are proposed in this paper. Heuristic approach to the problems of teaching in emergency situations should allow team members to come up with the creative process of acquiring knowledge, to learn to think and develop skills for education. It is, therefore, such an approach that is not based on passive observation of phenomena and impersonation performed by a teacher, but establishes an active relationship to phenomena of thought and introduces the team members in their own research of the heuristic concept problems with the range of solutions - in this case, " Digital Communications - a program of operational functions of mobile phones ", the function of emergency situations, the example of a prototype system for automatic activation of the alert - sirens.

  17. Ship Routing with Pickup and Delivery for a Maritime Oil Transportation System: MIP Model and Heuristics

    Directory of Open Access Journals (Sweden)

    Vinícius P. Rodrigues

    2016-09-01

    Full Text Available This paper examines a ship routing problem with pickup and delivery and time windows for maritime oil transportation, motivated by the production and logistics activities of an oil company operating in the Brazilian coast. The transportation costs from offshore platforms to coastal terminals are an important issue in the search for operational excellence in the oil industry, involving operations that demand agile and effective decision support systems. This paper presents an optimization approach to address this problem, based on a mixed integer programming (MIP model and a novel and exploratory application of two tailor-made MIP heuristics, based on relax-and-fix and time decomposition procedures. The model minimizes fuel costs of a heterogeneous fleet of oil tankers and costs related to freighting contracts. The model also considers company-specific constraints for offshore oil transportation. Computational experiments based on the mathematical models and the related MIP heuristics are presented for a set of real data provided by the company, which confirm the potential of optimization-based methods to find good solutions for problems of moderate sizes.

  18. Probabilistic representation in syllogistic reasoning: A theory to integrate mental models and heuristics.

    Science.gov (United States)

    Hattori, Masasi

    2016-12-01

    This paper presents a new theory of syllogistic reasoning. The proposed model assumes there are probabilistic representations of given signature situations. Instead of conducting an exhaustive search, the model constructs an individual-based "logical" mental representation that expresses the most probable state of affairs, and derives a necessary conclusion that is not inconsistent with the model using heuristics based on informativeness. The model is a unification of previous influential models. Its descriptive validity has been evaluated against existing empirical data and two new experiments, and by qualitative analyses based on previous empirical findings, all of which supported the theory. The model's behavior is also consistent with findings in other areas, including working memory capacity. The results indicate that people assume the probabilities of all target events mentioned in a syllogism to be almost equal, which suggests links between syllogistic reasoning and other areas of cognition. Copyright © 2016 The Author(s). Published by Elsevier B.V. All rights reserved.

  19. Heuristic reasoning

    CERN Document Server

    2015-01-01

    How can we advance knowledge? Which methods do we need in order to make new discoveries? How can we rationally evaluate, reconstruct and offer discoveries as a means of improving the ‘method’ of discovery itself? And how can we use findings about scientific discovery to boost funding policies, thus fostering a deeper impact of scientific discovery itself? The respective chapters in this book provide readers with answers to these questions. They focus on a set of issues that are essential to the development of types of reasoning for advancing knowledge, such as models for both revolutionary findings and paradigm shifts; ways of rationally addressing scientific disagreement, e.g. when a revolutionary discovery sparks considerable disagreement inside the scientific community; frameworks for both discovery and inference methods; and heuristics for economics and the social sciences.

  20. Structure optimization by heuristic algorithm in a coarse-grained off-lattice model

    International Nuclear Information System (INIS)

    Jing-Fa, Liu

    2009-01-01

    A heuristic algorithm is presented for a three-dimensional off-lattice AB model consisting of hydrophobic (A) and hydrophilic (B) residues in Fibonacci sequences. By incorporating extra energy contributions into the original potential function, we convert the constrained optimization problem of AB model into an unconstrained optimization problem which can be solved by the gradient method. After the gradient minimization leads to the basins of the local energy minima, the heuristic off-trap strategy and subsequent neighborhood search mechanism are then proposed to get out of local minima and search for the lower-energy configurations. Furthermore, in order to improve the efficiency of the proposed algorithm, we apply the improved version called the new PERM with importance sampling (nPERMis) of the chain-growth algorithm, pruned-enriched-Rosenbluth method (PERM), to face-centered-cubic (FCC)-lattice to produce the initial configurations. The numerical results show that the proposed methods are very promising for finding the ground states of proteins. In several cases, we found the ground state energies are lower than the best values reported in the present literature

  1. Maximizing the nurses' preferences in nurse scheduling problem: mathematical modeling and a meta-heuristic algorithm

    Science.gov (United States)

    Jafari, Hamed; Salmasi, Nasser

    2015-09-01

    The nurse scheduling problem (NSP) has received a great amount of attention in recent years. In the NSP, the goal is to assign shifts to the nurses in order to satisfy the hospital's demand during the planning horizon by considering different objective functions. In this research, we focus on maximizing the nurses' preferences for working shifts and weekends off by considering several important factors such as hospital's policies, labor laws, governmental regulations, and the status of nurses at the end of the previous planning horizon in one of the largest hospitals in Iran i.e., Milad Hospital. Due to the shortage of available nurses, at first, the minimum total number of required nurses is determined. Then, a mathematical programming model is proposed to solve the problem optimally. Since the proposed research problem is NP-hard, a meta-heuristic algorithm based on simulated annealing (SA) is applied to heuristically solve the problem in a reasonable time. An initial feasible solution generator and several novel neighborhood structures are applied to enhance performance of the SA algorithm. Inspired from our observations in Milad hospital, random test problems are generated to evaluate the performance of the SA algorithm. The results of computational experiments indicate that the applied SA algorithm provides solutions with average percentage gap of 5.49 % compared to the upper bounds obtained from the mathematical model. Moreover, the applied SA algorithm provides significantly better solutions in a reasonable time than the schedules provided by the head nurses.

  2. Availability Allocation of Networked Systems Using Markov Model and Heuristics Algorithm

    Directory of Open Access Journals (Sweden)

    Ruiying Li

    2014-01-01

    Full Text Available It is a common practice to allocate the system availability goal to reliability and maintainability goals of components in the early design phase. However, the networked system availability is difficult to be allocated due to its complex topology and multiple down states. To solve these problems, a practical availability allocation method is proposed. Network reliability algebraic methods are used to derive the availability expression of the networked topology on the system level, and Markov model is introduced to determine that on the component level. A heuristic algorithm is proposed to obtain the reliability and maintainability allocation values of components. The principles applied in the AGREE reliability allocation method, proposed by the Advisory Group on Reliability of Electronic Equipment, and failure rate-based maintainability allocation method persist in our allocation method. A series system is used to verify the new algorithm, and the result shows that the allocation based on the heuristic algorithm is quite accurate compared to the traditional one. Moreover, our case study of a signaling system number 7 shows that the proposed allocation method is quite efficient for networked systems.

  3. A Heuristic Model of Consciousness with Applications to the Development of Science and Society

    Directory of Open Access Journals (Sweden)

    Peter A. Curreri

    2010-12-01

    Full Text Available A working model of consciousness is fundamental to understanding of the interactions of the observer in science. This paper examines contemporary understanding of consciousness. A heuristic model of consciousness is suggested that is consistent with psycophysics measurements of bandwidth of consciousness relative to unconscious perception. While the self reference nature of consciousness confers a survival benefit by assuring the all points of view regarding a problem are experienced in sufficiently large population, conscious bandwidth is constrained by design to avoid chaotic behavior. The multiple hypotheses provided by conscious reflection enable the rapid progression of science and technology. The questions of free will and the problem of attention are discussed in relation to the model. Finally the combination of rapid technology growth with the assurance of many unpredictable points of view is considered in respect to contemporary constraints to the development of society.

  4. A Heuristic Model of Consciousness with Applications to the Development of Science and Society

    Science.gov (United States)

    Curreri, Peter A.

    2010-01-01

    A working model of consciousness is fundamental to understanding of the interactions of the observer in science. This paper examines contemporary understanding of consciousness. A heuristic model of consciousness is suggested that is consistent with psycophysics measurements of bandwidth of consciousness relative to unconscious perception. While the self reference nature of consciousness confers a survival benefit by assuring the all points of view regarding a problem are experienced in sufficiently large population, conscious bandwidth is constrained by design to avoid chaotic behavior. The multiple hypotheses provided by conscious reflection enable the rapid progression of science and technology. The questions of free will and the problem of attention are discussed in relation to the model. Finally the combination of rapid technology growth with the assurance of many unpredictable points of view is considered in respect to contemporary constraints to the development of society.

  5. The memory state heuristic: A formal model based on repeated recognition judgments.

    Science.gov (United States)

    Castela, Marta; Erdfelder, Edgar

    2017-02-01

    The recognition heuristic (RH) theory predicts that, in comparative judgment tasks, if one object is recognized and the other is not, the recognized one is chosen. The memory-state heuristic (MSH) extends the RH by assuming that choices are not affected by recognition judgments per se, but by the memory states underlying these judgments (i.e., recognition certainty, uncertainty, or rejection certainty). Specifically, the larger the discrepancy between memory states, the larger the probability of choosing the object in the higher state. The typical RH paradigm does not allow estimation of the underlying memory states because it is unknown whether the objects were previously experienced or not. Therefore, we extended the paradigm by repeating the recognition task twice. In line with high threshold models of recognition, we assumed that inconsistent recognition judgments result from uncertainty whereas consistent judgments most likely result from memory certainty. In Experiment 1, we fitted 2 nested multinomial models to the data: an MSH model that formalizes the relation between memory states and binary choices explicitly and an approximate model that ignores the (unlikely) possibility of consistent guesses. Both models provided converging results. As predicted, reliance on recognition increased with the discrepancy in the underlying memory states. In Experiment 2, we replicated these results and found support for choice consistency predictions of the MSH. Additionally, recognition and choice latencies were in agreement with the MSH in both experiments. Finally, we validated critical parameters of our MSH model through a cross-validation method and a third experiment. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

  6. PENINGKATAN KEMAMPUAN PEMECAHAN MASALAH MATEMATIKA SISWA MELALUI MODEL PEMBELAJARAN LAPS-HEURISTIC DIKELAS X SMAN 2 BATANG ANAI

    Directory of Open Access Journals (Sweden)

    Adri Nofrianto

    2017-01-01

    Full Text Available Penelitian ini bertujuan untuk mengetahui peningkatan kemampuan pemecahan masalah matematika siswa melalui model pembelajaran LAPS-Heuristic. Jenis penelitian ini yaitu penelitian deskriptif kualitatif. Subjek dalam penelitian ini dipilih dua siswa dari kelas penelitian yaitu kelas X SMAN 2 Batang Anai. Subjek yang dipilih dalam merupakan siswa yang memiliki kemampuan matematika tinggi. Data dikumpulkan melalui tes pemecahan masalah dan wawancara. Hal ini dilakukan sebelum dan sesudah penerapa model pembelajaran LAPS-Heuristic. Berdasarkan hasil deskripsi dan analisis data, dapat dilihat perkembangan kemampuan pemecahan masalah matematika siswa meningkat pada saat dilakukan tes akhir. Pada hasil penilaian berdasarkan rubrik pemecahan masalah matematika, diperoleh tingkat kategori sangat memuaskan dengan indikator pencapaian: memahami soal dengan benar, rencana strategi penyelesaian yang benar, mengarah pada jawaban yang benar dan adanya pengecekan kembali hasil perhitungan, sehingga dapat disimpulkan bahwa model pembelajaran LAPS-Heuristic berpengaruh terhadap kemampuan pemecahan masalah matematika siswa kelas X SMAN 2 Batag Anai. Kata kunci: kesulitan matematika, pemecahan masalah, LAPS-Heuristic This research aims to determine the increase in mathematics problem solving ability of students through learning model LAPS-Heuristic. Type of research is a qualitative descriptive study. The subjects in this study were selected two students from class research that is class X SMAN 2 Batang Anai. Subjects selected were the students who have high math skills. Data were collected through a problem-solving test and interview. This data collection was done before and after the implementation of learning model LAPS-Heuristic. Based on the description and analysis of the test, it can be seen that the development of mathematical problem solving ability of students increased at the time of the final test. The results of the assessment under the rubric of

  7. Hospitality and Tourism Online Review Research: A Systematic Analysis and Heuristic-Systematic Model

    Directory of Open Access Journals (Sweden)

    Sunyoung Hlee

    2018-04-01

    Full Text Available With tremendous growth and potential of online consumer reviews, online reviews of hospitality and tourism are now playing a significant role in consumer attitude and buying behaviors. This study reviewed and analyzed hospitality and tourism related articles published in academic journals. The systematic approach was used to analyze 55 research articles between January 2008 and December 2017. This study presented a brief synthesis of research by investigating content-related characteristics of hospitality and tourism online reviews (HTORs in different market segments. Two research questions were addressed. Building upon our literature analysis, we used the heuristic-systematic model (HSM to summarize and classify the characteristics affecting consumer perception in previous HTOR studies. We believe that the framework helps researchers to identify the research topic in extended HTORs literature and to point out possible direction for future studies.

  8. Memory-Based Simple Heuristics as Attribute Substitution: Competitive Tests of Binary Choice Inference Models

    Science.gov (United States)

    Honda, Hidehito; Matsuka, Toshihiko; Ueda, Kazuhiro

    2017-01-01

    Some researchers on binary choice inference have argued that people make inferences based on simple heuristics, such as recognition, fluency, or familiarity. Others have argued that people make inferences based on available knowledge. To examine the boundary between heuristic and knowledge usage, we examine binary choice inference processes in…

  9. The Memory State Heuristic: A Formal Model Based on Repeated Recognition Judgments

    Science.gov (United States)

    Castela, Marta; Erdfelder, Edgar

    2017-01-01

    The recognition heuristic (RH) theory predicts that, in comparative judgment tasks, if one object is recognized and the other is not, the recognized one is chosen. The memory-state heuristic (MSH) extends the RH by assuming that choices are not affected by recognition judgments per se, but by the memory states underlying these judgments (i.e.,…

  10. Open source molecular modeling.

    Science.gov (United States)

    Pirhadi, Somayeh; Sunseri, Jocelyn; Koes, David Ryan

    2016-09-01

    The success of molecular modeling and computational chemistry efforts are, by definition, dependent on quality software applications. Open source software development provides many advantages to users of modeling applications, not the least of which is that the software is free and completely extendable. In this review we categorize, enumerate, and describe available open source software packages for molecular modeling and computational chemistry. An updated online version of this catalog can be found at https://opensourcemolecularmodeling.github.io. Copyright © 2016 The Author(s). Published by Elsevier Inc. All rights reserved.

  11. A heuristic model for risk and cost impacts of plant outage maintenance schedule

    International Nuclear Information System (INIS)

    Mohammad Hadi Hadavi, S.

    2009-01-01

    Cost and risk are two major competing criteria in maintenance optimization problems. If a plant is forced to shutdown because of accident or fear of accident happening, beside loss of revenue, it causes damage to the credibility and reputation of the business operation. In this paper a heuristic model for incorporating three compelling optimization criteria (i.e., risk, cost, and loss) into a single evaluation function is proposed. Such a model could be used in any evaluation engine of outage maintenance schedule optimizer. It is attempted to make the model realistic and to address the ongoing challenges facing a schedule planner in a simple and commonly understandable fashion. Two simple competing schedules for the NPP feedwater system are examined against the model. The results show that while the model successfully addresses the current challenges for outage maintenance optimization, it properly demonstrates the dynamics of schedule in regards to risk, cost, and losses endured by maintenance schedule, particularly when prolonged outage and lack of maintenance for equipments in need of urgent care are of concern.

  12. An auto-focusing heuristic model to increase the reliability of a scientific mission

    International Nuclear Information System (INIS)

    Gualdesi, Lavinio

    2006-01-01

    Researchers invest a lot of time and effort on the design and development of components used in a scientific mission. To capitalize on this investment and on the operational experience of the researchers, it is useful to adopt a quantitative data base to monitor the history and usage of the components. This work describes a model to monitor the reliability level of components. The model is very flexible and allows users to compose systems using the same components in different configurations as required by each mission. This tool provides availability and reliability figures for the configuration requested, derived from historical data of the components' previous performance. The system is based on preliminary checklists to establish standard operating procedures (SOP) for all components life phases. When an infringement to the SOP occurs, a quantitative ranking is provided in order to quantify the risk associated with this deviation. The final agreement between field data and expected performance of the component makes the model converge onto a heuristic monitoring system. The model automatically focuses on points of failure at the detailed component element level, calculates risks, provides alerts when a demonstrated risk to safety is encountered, and advises when there is a mismatch between component performance and mission requirements. This model also helps the mission to focus resources on critical tasks where they are most needed

  13. A heuristic model for the nonlinear Rayleigh--Taylor instability in fast Z pinches

    International Nuclear Information System (INIS)

    Hussey, T.W.; Roderick, N.F.; Shumlak, U.; Spielman, R.B.; Deeney, C.

    1995-01-01

    A simple, heuristic model for the early nonlinear phase of the Rayleigh--Taylor instability (RTI) in thin-cylindrical-shell Z-pinch implosions has been developed. This model is based on the fact that, as the field--plasma interface is deformed, there is a component of the applied force that acts to move mass from the low mass per unit area bubble region into the higher mass per unit area spike region. The resulting reduced mass per unit area of the bubble causes it to be preferentially accelerated ahead of the spike. The pinch begins to radiate as the bubble mass first reaches the axis, and it continues to radiate while the mass that is entrained within the spikes and within unperturbed parts of the shell also arrives on axis. This model relates the time at which the bubble arrives on axis to an initial wavelength and amplitude of a single mode of the RTI. Then, by comparing this to the time at which the unperturbed mass reaches the axis, one estimates pinch thermalization time, a quantity that is determined experimentally. Experimental data, together with analytic models, have been used to choose appropriate initial wavelength and amplitude both for foils and for certain gas puff implosions. By noting that thermalization time is a weak function of these parameters, it is argued that one may use the same values for an extrapolative study of qualitatively similar implosions

  14. Betterment, undermining, support and distortion: A heuristic model for the analysis of pressure on evaluators.

    Science.gov (United States)

    Pleger, Lyn; Sager, Fritz

    2016-09-18

    Evaluations can only serve as a neutral evidence base for policy decision-making as long as they have not been altered along non-scientific criteria. Studies show that evaluators are repeatedly put under pressure to deliver results in line with given expectations. The study of pressure and influence to misrepresent findings is hence an important research strand for the development of evaluation praxis. A conceptual challenge in the area of evaluation ethics research is the fact that pressure can be not only negative, but also positive. We develop a heuristic model of influence on evaluations that does justice to this ambivalence of influence: the BUSD-model (betterment, undermining, support, distortion). The model is based on the distinction of two dimensions, namely 'explicitness of pressure' and 'direction of influence'. We demonstrate how the model can be applied to understand pressure and offer a practical tool to distinguish positive from negative influence in the form of three so-called differentiators (awareness, accordance, intention). The differentiators comprise a practical component by assisting evaluators who are confronted with influence. Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. Mathematical models and heuristic solutions for container positioning problems in port terminals

    DEFF Research Database (Denmark)

    Kallehauge, Louise Sibbesen

    2008-01-01

    presents an efficient solution algorithm for the CPP. Based on a number of new concepts, an event-based construction heuristic is developed and its ability to solve real-life problem instances is established. The backbone of the algorithm is a list of events, corresponding to a sequence of operations...... by constructing mathematical programming formulations of the problem and developing an efficient heuristic algorithm for its solution. The thesis consists of an introduction, two main chapters concerning new mathematical formulations and a new heuristic for the CPP, technical issues, computational results...... concerning the subject is reviewed. The research presented in this thesis is divided into two main parts: Construction and investigation of new mathematical programming formulations of the CPP and development and implementation of a new event-based heuristic for the problem. The first part presents three...

  16. A Hybrid Tabu Search Heuristic for a Bilevel Competitive Facility Location Model

    Science.gov (United States)

    Küçükaydın, Hande; Aras, Necati; Altınel, I. Kuban

    We consider a problem in which a firm or franchise enters a market by locating new facilities where there are existing facilities belonging to a competitor. The firm aims at finding the location and attractiveness of each facility to be opened so as to maximize its profit. The competitor, on the other hand, can react by adjusting the attractiveness of its existing facilities, opening new facilities and/or closing existing ones with the objective of maximizing its own profit. The demand is assumed to be aggregated at certain points in the plane and the facilities of the firm can be located at prespecified candidate sites. We employ Huff's gravity-based rule in modeling the behavior of the customers where the fraction of customers at a demand point that visit a certain facility is proportional to the facility attractiveness and inversely proportional to the distance between the facility site and demand point. We formulate a bilevel mixed-integer nonlinear programming model where the firm entering the market is the leader and the competitor is the follower. In order to find a feasible solution of this model, we develop a hybrid tabu search heuristic which makes use of two exact methods as subroutines: a gradient ascent method and a branch-and-bound algorithm with nonlinear programming relaxation.

  17. Ginzburg-Landau equation as a heuristic model for generating rogue waves

    Science.gov (United States)

    Lechuga, Antonio

    2016-04-01

    Envelope equations have many applications in the study of physical systems. Particularly interesting is the case 0f surface water waves. In steady conditions, laboratory experiments are carried out for multiple purposes either for researches or for practical problems. In both cases envelope equations are useful for understanding qualitative and quantitative results. The Ginzburg-Landau equation provides an excellent model for systems of that kind with remarkable patterns. Taking into account the above paragraph the main aim of our work is to generate waves in a water tank with almost a symmetric spectrum according to Akhmediev (2011) and thus, to produce a succession of rogue waves. The envelope of these waves gives us some patterns whose model is a type of Ginzburg-Landau equation, Danilov et al (1988). From a heuristic point of view the link between the experiment and the model is achieved. Further, the next step consists of changing generating parameters on the water tank and also the coefficients of the Ginzburg-Landau equation, Lechuga (2013) in order to reach a sufficient good approach.

  18. Hierarchical heuristic search using a Gaussian mixture model for UAV coverage planning.

    Science.gov (United States)

    Lin, Lanny; Goodrich, Michael A

    2014-12-01

    During unmanned aerial vehicle (UAV) search missions, efficient use of UAV flight time requires flight paths that maximize the probability of finding the desired subject. The probability of detecting the desired subject based on UAV sensor information can vary in different search areas due to environment elements like varying vegetation density or lighting conditions, making it likely that the UAV can only partially detect the subject. This adds another dimension of complexity to the already difficult (NP-Hard) problem of finding an optimal search path. We present a new class of algorithms that account for partial detection in the form of a task difficulty map and produce paths that approximate the payoff of optimal solutions. The algorithms use the mode goodness ratio heuristic that uses a Gaussian mixture model to prioritize search subregions. The algorithms search for effective paths through the parameter space at different levels of resolution. We compare the performance of the new algorithms against two published algorithms (Bourgault's algorithm and LHC-GW-CONV algorithm) in simulated searches with three real search and rescue scenarios, and show that the new algorithms outperform existing algorithms significantly and can yield efficient paths that yield payoffs near the optimal.

  19. Industrial waste recycling strategies optimization problem: mixed integer programming model and heuristics

    Science.gov (United States)

    Tang, Jiafu; Liu, Yang; Fung, Richard; Luo, Xinggang

    2008-12-01

    Manufacturers have a legal accountability to deal with industrial waste generated from their production processes in order to avoid pollution. Along with advances in waste recovery techniques, manufacturers may adopt various recycling strategies in dealing with industrial waste. With reuse strategies and technologies, byproducts or wastes will be returned to production processes in the iron and steel industry, and some waste can be recycled back to base material for reuse in other industries. This article focuses on a recovery strategies optimization problem for a typical class of industrial waste recycling process in order to maximize profit. There are multiple strategies for waste recycling available to generate multiple byproducts; these byproducts are then further transformed into several types of chemical products via different production patterns. A mixed integer programming model is developed to determine which recycling strategy and which production pattern should be selected with what quantity of chemical products corresponding to this strategy and pattern in order to yield maximum marginal profits. The sales profits of chemical products and the set-up costs of these strategies, patterns and operation costs of production are considered. A simulated annealing (SA) based heuristic algorithm is developed to solve the problem. Finally, an experiment is designed to verify the effectiveness and feasibility of the proposed method. By comparing a single strategy to multiple strategies in an example, it is shown that the total sales profit of chemical products can be increased by around 25% through the simultaneous use of multiple strategies. This illustrates the superiority of combinatorial multiple strategies. Furthermore, the effects of the model parameters on profit are discussed to help manufacturers organize their waste recycling network.

  20. Heuristic algorithms for feature selection under Bayesian models with block-diagonal covariance structure.

    Science.gov (United States)

    Foroughi Pour, Ali; Dalton, Lori A

    2018-03-21

    Many bioinformatics studies aim to identify markers, or features, that can be used to discriminate between distinct groups. In problems where strong individual markers are not available, or where interactions between gene products are of primary interest, it may be necessary to consider combinations of features as a marker family. To this end, recent work proposes a hierarchical Bayesian framework for feature selection that places a prior on the set of features we wish to select and on the label-conditioned feature distribution. While an analytical posterior under Gaussian models with block covariance structures is available, the optimal feature selection algorithm for this model remains intractable since it requires evaluating the posterior over the space of all possible covariance block structures and feature-block assignments. To address this computational barrier, in prior work we proposed a simple suboptimal algorithm, 2MNC-Robust, with robust performance across the space of block structures. Here, we present three new heuristic feature selection algorithms. The proposed algorithms outperform 2MNC-Robust and many other popular feature selection algorithms on synthetic data. In addition, enrichment analysis on real breast cancer, colon cancer, and Leukemia data indicates they also output many of the genes and pathways linked to the cancers under study. Bayesian feature selection is a promising framework for small-sample high-dimensional data, in particular biomarker discovery applications. When applied to cancer data these algorithms outputted many genes already shown to be involved in cancer as well as potentially new biomarkers. Furthermore, one of the proposed algorithms, SPM, outputs blocks of heavily correlated genes, particularly useful for studying gene interactions and gene networks.

  1. A Slicing Tree Representation and QCP-Model-Based Heuristic Algorithm for the Unequal-Area Block Facility Layout Problem

    Directory of Open Access Journals (Sweden)

    Mei-Shiang Chang

    2013-01-01

    Full Text Available The facility layout problem is a typical combinational optimization problem. In this research, a slicing tree representation and a quadratically constrained program model are combined with harmony search to develop a heuristic method for solving the unequal-area block layout problem. Because of characteristics of slicing tree structure, we propose a regional structure of harmony memory to memorize facility layout solutions and two kinds of harmony improvisation to enhance global search ability of the proposed heuristic method. The proposed harmony search based heuristic is tested on 10 well-known unequal-area facility layout problems from the literature. The results are compared with the previously best-known solutions obtained by genetic algorithm, tabu search, and ant system as well as exact methods. For problems O7, O9, vC10Ra, M11*, and Nug12, new best solutions are found. For other problems, the proposed approach can find solutions that are very similar to previous best-known solutions.

  2. Heuristic Strategies in Systems Biology

    Directory of Open Access Journals (Sweden)

    Fridolin Gross

    2016-06-01

    Full Text Available Systems biology is sometimes presented as providing a superior approach to the problem of biological complexity. Its use of ‘unbiased’ methods and formal quantitative tools might lead to the impression that the human factor is effectively eliminated. However, a closer look reveals that this impression is misguided. Systems biologists cannot simply assemble molecular information and compute biological behavior. Instead, systems biology’s main contribution is to accelerate the discovery of mechanisms by applying models as heuristic tools. These models rely on a variety of idealizing and simplifying assumptions in order to be efficient for this purpose. The strategies of systems biologists are similar to those of experimentalists in that they attempt to reduce the complexity of the discovery process. Analyzing and comparing these strategies, or ‘heuristics’, reveals the importance of the human factor in computational approaches and helps to situate systems biology within the epistemic landscape of the life sciences.

  3. Heuristic models of two-fermion relativistic systems with field-type interaction

    International Nuclear Information System (INIS)

    Duviryak, A

    2002-01-01

    We use the chain of simple heuristic expedients for obtaining perturbative and exactly solvable relativistic spectra for a family of two-fermionic bound systems with Coulomb-like interaction. In the case of electromagnetic interaction the spectrum coincides up to the second order in a coupling constant with that following from the quantum electrodynamics. Discrepancy occurs only for S-states which is the well-known difficulty in the bound-state problem. The confinement interaction is considered too

  4. The enduring value of Gánti's chemoton model and life criteria: Heuristic pursuit of exact theoretical biology.

    Science.gov (United States)

    Griesemer, James

    2015-09-21

    Gánti's chemoton model of the minimal chemical organization of living systems and life criteria for the living state and a living world are characterized. It is argued that these are better interpreted as part of a heuristic pursuit of an exact theoretical biology than as a "definition of life." Several problems with efforts to define life are discussed. Clarifying the proper use of Gánti's ideas to serve constructive engineering idealizations helps to show their enduring value. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. Assessment of Molecular Modeling & Simulation

    Energy Technology Data Exchange (ETDEWEB)

    None

    2002-01-03

    This report reviews the development and applications of molecular and materials modeling in Europe and Japan in comparison to those in the United States. Topics covered include computational quantum chemistry, molecular simulations by molecular dynamics and Monte Carlo methods, mesoscale modeling of material domains, molecular-structure/macroscale property correlations like QSARs and QSPRs, and related information technologies like informatics and special-purpose molecular-modeling computers. The panel's findings include the following: The United States leads this field in many scientific areas. However, Canada has particular strengths in DFT methods and homogeneous catalysis; Europe in heterogeneous catalysis, mesoscale, and materials modeling; and Japan in materials modeling and special-purpose computing. Major government-industry initiatives are underway in Europe and Japan, notably in multi-scale materials modeling and in development of chemistry-capable ab-initio molecular dynamics codes.

  6. Utility-free heuristic models of two-option choice can mimic predictions of utility-stage models under many conditions

    Directory of Open Access Journals (Sweden)

    Steven T Piantadosi

    2015-04-01

    Full Text Available Economists often model choices as if decision-makers assign each option a scalar value variable, known as utility, and then select the option with the highest utility. It remains unclear whether as-if utility models describe real mental and neural steps in choice. Although choices alone cannot prove the existence of a utility stage in choice, utility transformations are often taken to provide the most parsimonious or psychologically plausible explanation for choice data. Here, we show that it is possible to mathematically transform a large set of common utility-stage two-option choice models (specifically ones in which dimensions are linearly separable into a psychologically plausible heuristic model (specifically, a dimensional prioritization heuristic that has no utility computation stage. We then show that under a range of plausible assumptions, both classes of model predict similar neural responses. These results highlight the difficulties in using neuroeconomic data to infer the existence of a value stage in choice.

  7. Utility-free heuristic models of two-option choice can mimic predictions of utility-stage models under many conditions

    Science.gov (United States)

    Piantadosi, Steven T.; Hayden, Benjamin Y.

    2015-01-01

    Economists often model choices as if decision-makers assign each option a scalar value variable, known as utility, and then select the option with the highest utility. It remains unclear whether as-if utility models describe real mental and neural steps in choice. Although choices alone cannot prove the existence of a utility stage, utility transformations are often taken to provide the most parsimonious or psychologically plausible explanation for choice data. Here, we show that it is possible to mathematically transform a large set of common utility-stage two-option choice models (specifically ones in which dimensions are can be decomposed into additive functions) into a heuristic model (specifically, a dimensional prioritization heuristic) that has no utility computation stage. We then show that under a range of plausible assumptions, both classes of model predict similar neural responses. These results highlight the difficulties in using neuroeconomic data to infer the existence of a value stage in choice. PMID:25914613

  8. Analysis of albedo versus cloud fraction relationships in liquid water clouds using heuristic models and large eddy simulation

    Science.gov (United States)

    Feingold, Graham; Balsells, Joseph; Glassmeier, Franziska; Yamaguchi, Takanobu; Kazil, Jan; McComiskey, Allison

    2017-07-01

    The relationship between the albedo of a cloudy scene A and cloud fraction fc is studied with the aid of heuristic models of stratocumulus and cumulus clouds. Existing work has shown that scene albedo increases monotonically with increasing cloud fraction but that the relationship varies from linear to superlinear. The reasons for these differences in functional dependence are traced to the relationship between cloud deepening and cloud widening. When clouds deepen with no significant increase in fc (e.g., in solid stratocumulus), the relationship between A and fc is linear. When clouds widen as they deepen, as in cumulus cloud fields, the relationship is superlinear. A simple heuristic model of a cumulus cloud field with a power law size distribution shows that the superlinear A-fc behavior is traced out either through random variation in cloud size distribution parameters or as the cloud field oscillates between a relative abundance of small clouds (steep slopes on a log-log plot) and a relative abundance of large clouds (flat slopes). Oscillations of this kind manifest in large eddy simulation of trade wind cumulus where the slope and intercept of the power law fit to the cloud size distribution are highly correlated. Further analysis of the large eddy model-generated cloud fields suggests that cumulus clouds grow larger and deeper as their underlying plumes aggregate; this is followed by breakup of large plumes and a tendency to smaller clouds. The cloud and thermal size distributions oscillate back and forth approximately in unison.

  9. Meta-hierarchical-heuristic-mathematical- model of loading problems in flexible manufacturing system for development of an intelligent approach

    Directory of Open Access Journals (Sweden)

    Ranbir Singh

    2016-04-01

    Full Text Available Flexible manufacturing system (FMS promises a wide range of manufacturing benefits in terms of flexibility and productivity. These benefits are targeted by efficient production planning. Part type selection, machine grouping, deciding production ratio, resource allocation and machine loading are five identified production planning problems. Machine loading is the most identified complex problem solved with aid of computers. System up gradation and newer technology adoption are the primary needs of efficient FMS generating new scopes of research in the field. The literature review is carried and the critical analysis is being executed in the present work. This paper presents the outcomes of the mathematical modelling techniques for loading of machines in FMS’s. It was also analysed that the mathematical modelling is necessary for accurate and reliable analysis for practical applications. However, excessive computations need to be avoided and heuristics have to be used for real-world problems. This paper presents the heuristics-mathematical modelling of loading problem with machine processing time as primary input. The aim of the present work is to solve a real-world machine loading problem with an objective of balancing the workload of the FMS with decreased computational time. A Matlab code is developed for the solution and the results are found most accurate and reliable as presented in the paper.

  10. Heuristic Drift-based Model of the Power Scrape-off width in H-mode Tokamaks

    International Nuclear Information System (INIS)

    Goldston, Robert J.

    2011-01-01

    An heuristic model for the plasma scrape-off width in H-mode plasmas is introduced. Grad B and curv B drifts into the SOL are balanced against sonic parallel flows out of the SOL, to the divertor plates. The overall particle flow pattern posited is a modification for open field lines of Pfirsch-Shlueter flows to include sinks to the divertors. These assumptions result in an estimated SOL width of ∼ 2αρ p /R. They also result in a first-principles calculation of the particle confinement time of H-mode plasmas, qualitatively consistent with experimental observations. It is next assumed that anomalous perpendicular electron thermal diffusivity is the dominant source of heat flux across the separatrix, investing the SOL width, defined above, with heat from the main plasma. The separatrix temperature is calculated based on a two-point model balancing power input to the SOL with Spitzer-Haerm parallel thermal conduction losses to the divertor. This results in a heuristic closed-form prediction for the power scrape-off width that is in reasonable quantitative agreement both in absolute magnitude and in scaling with recent experimental data from deuterium plasmas. Further work should include full numerical calculations, including all magnetic and electric drifts, as well as more thorough comparison with experimental data.

  11. An Heuristic Drift-Based Model of the Power Scrape-Off Width in H-Mode Tokamaks

    International Nuclear Information System (INIS)

    Goldston, Robert J.

    2011-01-01

    An heuristic model for the plasma scrape-off width in H-mode plasmas is introduced. Grad B and curv B drifts into the SOL are balanced against sonic parallel flows out of the SOL, to the divertor plates. The overall mass flow pattern posited is a modification for open field lines of Pfirsch-Shlueter flows to include sinks to the divertors. These assumptions result in an estimated SOL width of 2αρ p /R. They also result in a first-principles calculation of the particle confinement time of H-mode plasmas, qualitatively consistent with experimental observations. It is next assumed that anomalous perpendicular electron thermal diffusivity is the dominant source of heat flux across the separatrix, investing the SOL width, defined above, with heat from the main plasma. The separatrix temperature is calculated based on a two-point model balancing power input to the SOL with Spitzer-Haerm parallel thermal conduction losses to the divertor. This results in an heuristic closed-form prediction for the power scrape-off width that is in remarkable quantitative agreement both in absolute magnitude and in scaling with recent experimental data. Further work should include full numerical calculations, including all magnetic and electric drifts, as well as more thorough comparison with experimental data.

  12. A Heuristic Approach for Discovering Reference Models by Mining Process Model Variants

    NARCIS (Netherlands)

    Li, C.; Reichert, M.U.; Wombacher, Andreas

    Recently, a new generation of adaptive Process-Aware Information Systems (PAISs) has emerged, which enables structural process changes during runtime while preserving PAIS robustness and consistency. Such flexibility, in turn, leads to a large number of process variants derived from the same model,

  13. Magnetohydrodynamic Models of Molecular Tornadoes

    Science.gov (United States)

    Au, Kelvin; Fiege, Jason D.

    2017-07-01

    Recent observations near the Galactic Center (GC) have found several molecular filaments displaying striking helically wound morphology that are collectively known as molecular tornadoes. We investigate the equilibrium structure of these molecular tornadoes by formulating a magnetohydrodynamic model of a rotating, helically magnetized filament. A special analytical solution is derived where centrifugal forces balance exactly with toroidal magnetic stress. From the physics of torsional Alfvén waves we derive a constraint that links the toroidal flux-to-mass ratio and the pitch angle of the helical field to the rotation laws, which we find to be an important component in describing the molecular tornado structure. The models are compared to the Ostriker solution for isothermal, nonmagnetic, nonrotating filaments. We find that neither the analytic model nor the Alfvén wave model suffer from the unphysical density inversions noted by other authors. A Monte Carlo exploration of our parameter space is constrained by observational measurements of the Pigtail Molecular Cloud, the Double Helix Nebula, and the GC Molecular Tornado. Observable properties such as the velocity dispersion, filament radius, linear mass, and surface pressure can be used to derive three dimensionless constraints for our dimensionless models of these three objects. A virial analysis of these constrained models is studied for these three molecular tornadoes. We find that self-gravity is relatively unimportant, whereas magnetic fields and external pressure play a dominant role in the confinement and equilibrium radial structure of these objects.

  14. Magnetohydrodynamic Models of Molecular Tornadoes

    Energy Technology Data Exchange (ETDEWEB)

    Au, Kelvin; Fiege, Jason D., E-mail: fiege@physics.umanitoba.ca [Department of Physics and Astronomy, University of Manitoba Winnipeg, MB R3T 2N2 (Canada)

    2017-07-10

    Recent observations near the Galactic Center (GC) have found several molecular filaments displaying striking helically wound morphology that are collectively known as molecular tornadoes. We investigate the equilibrium structure of these molecular tornadoes by formulating a magnetohydrodynamic model of a rotating, helically magnetized filament. A special analytical solution is derived where centrifugal forces balance exactly with toroidal magnetic stress. From the physics of torsional Alfvén waves we derive a constraint that links the toroidal flux-to-mass ratio and the pitch angle of the helical field to the rotation laws, which we find to be an important component in describing the molecular tornado structure. The models are compared to the Ostriker solution for isothermal, nonmagnetic, nonrotating filaments. We find that neither the analytic model nor the Alfvén wave model suffer from the unphysical density inversions noted by other authors. A Monte Carlo exploration of our parameter space is constrained by observational measurements of the Pigtail Molecular Cloud, the Double Helix Nebula, and the GC Molecular Tornado. Observable properties such as the velocity dispersion, filament radius, linear mass, and surface pressure can be used to derive three dimensionless constraints for our dimensionless models of these three objects. A virial analysis of these constrained models is studied for these three molecular tornadoes. We find that self-gravity is relatively unimportant, whereas magnetic fields and external pressure play a dominant role in the confinement and equilibrium radial structure of these objects.

  15. Fast and Frugal Heuristics Are Plausible Models of Cognition: Reply to Dougherty, Franco-Watkins, and Thomas (2008)

    Science.gov (United States)

    Gigerenzer, Gerd; Hoffrage, Ulrich; Goldstein, Daniel G.

    2008-01-01

    M. R. Dougherty, A. M. Franco-Watkins, and R. Thomas (2008) conjectured that fast and frugal heuristics need an automatic frequency counter for ordering cues. In fact, only a few heuristics order cues, and these orderings can arise from evolutionary, social, or individual learning, none of which requires automatic frequency counting. The idea that…

  16. Characterizing web heuristics

    NARCIS (Netherlands)

    de Jong, Menno D.T.; van der Geest, Thea

    2000-01-01

    This article is intended to make Web designers more aware of the qualities of heuristics by presenting a framework for analyzing the characteristics of heuristics. The framework is meant to support Web designers in choosing among alternative heuristics. We hope that better knowledge of the

  17. Energetics and efficiency of a molecular motor model

    International Nuclear Information System (INIS)

    Fogedby, Hans C; Svane, Axel

    2013-01-01

    The energetics and efficiency of a linear molecular motor model proposed by Mogilner et al are analyzed from an analytical point of view. The model, which is based on protein friction with a track, is described by coupled Langevin equations for the motion in combination with coupled master equations for the ATP hydrolysis. Here the energetics and efficiency of the motor are addressed using a many body scheme with focus on the efficiency at maximum power (EMP). It is found that the EMP is reduced from about 10% in a heuristic description of the motor to about 1 per mille when incorporating the full motor dynamics, owing to the strong dissipation associated with the motor action. (paper)

  18. Real-Time Decision Making and Aggressive Behavior in Youth: A Heuristic Model of Response Evaluation and Decision (RED).

    Science.gov (United States)

    Fontaine, Reid Griffith; Dodge, Kenneth A

    2006-11-01

    Considerable scientific and intervention attention has been paid to judgment and decision-making systems associated with aggressive behavior in youth. However, most empirical studies have investigated social-cognitive correlates of stable child and adolescent aggressiveness, and less is known about real-time decision making to engage in aggressive behavior. A model of real-time decision making must incorporate both impulsive actions and rational thought. The present paper advances a process model (response evaluation and decision; RED) of real-time behavioral judgments and decision making in aggressive youths with mathematic representations that may be used to quantify response strength. These components are a heuristic to describe decision making, though it is doubtful that individuals always mentally complete these steps. RED represents an organization of social-cognitive operations believed to be active during the response decision step of social information processing. The model posits that RED processes can be circumvented through impulsive responding. This article provides a description and integration of thoughtful, rational decision making and nonrational impulsivity in aggressive behavioral interactions.

  19. PSOLA: A Heuristic Land-Use Allocation Model Using Patch-Level Operations and Knowledge-Informed Rules.

    Directory of Open Access Journals (Sweden)

    Yaolin Liu

    Full Text Available Optimizing land-use allocation is important to regional sustainable development, as it promotes the social equality of public services, increases the economic benefits of land-use activities, and reduces the ecological risk of land-use planning. Most land-use optimization models allocate land-use using cell-level operations that fragment land-use patches. These models do not cooperate well with land-use planning knowledge, leading to irrational land-use patterns. This study focuses on building a heuristic land-use allocation model (PSOLA using particle swarm optimization. The model allocates land-use with patch-level operations to avoid fragmentation. The patch-level operations include a patch-edge operator, a patch-size operator, and a patch-compactness operator that constrain the size and shape of land-use patches. The model is also integrated with knowledge-informed rules to provide auxiliary knowledge of land-use planning during optimization. The knowledge-informed rules consist of suitability, accessibility, land use policy, and stakeholders' preference. To validate the PSOLA model, a case study was performed in Gaoqiao Town in Zhejiang Province, China. The results demonstrate that the PSOLA model outperforms a basic PSO (Particle Swarm Optimization in the terms of the social, economic, ecological, and overall benefits by 3.60%, 7.10%, 1.53% and 4.06%, respectively, which confirms the effectiveness of our improvements. Furthermore, the model has an open architecture, enabling its extension as a generic tool to support decision making in land-use planning.

  20. Molecular modeling of inorganic compounds

    National Research Council Canada - National Science Library

    Comba, Peter; Hambley, Trevor W; Martin, Bodo

    2009-01-01

    ... mechanics to inorganic and coordination compounds. Initially, simple metal complexes were modeled, but recently the field has been extended to include organometallic compounds, catalysis and the interaction of metal ions with biological macromolecules. The application of molecular mechanics to coordination compounds is complicated by the numbe...

  1. HEURISTICS IN DECISION MAKING

    Directory of Open Access Journals (Sweden)

    I PUTU SUDANA

    2011-01-01

    Full Text Available Prinsip heuristics tidak dapat dikatakan sebagai sebuah pendekatanpengambilan keputusan yang non-rasional, karena penerapan atau penggunaanyang unconscious atau subtle mind tidak dapat dianggap sebagai tindakanyang irrational. Dengan alasan tersebut, terdapat cukup alasan untukmenyatakan bahwa pengklasifikasian pendekatan-pendekatan keputusansemestinya menggunakan terminologi analytical dan experiential, dan bukanmemakai istilah rational dan non-rational seperti yang umumnya diikuti.Penerapan pendekatan heuristics dapat ditemukan pada berbagai disiplin,termasuk bisnis dan akuntansi. Topik heuristics semestinya mendapatperhatian yang cukup luas dari para periset di bidang akuntansi. Bidangbehavioral research in accounting menawarkan banyak kemungkinan untukdikaji, karena prinsip heuristics bertautan erat dengan aspek manusia sebagaipelaku dalam pengambilan keputusan.

  2. A heuristic mathematical model for the dynamics of sensory conflict and motion sickness

    Science.gov (United States)

    Oman, C. M.

    1982-01-01

    By consideration of the information processing task faced by the central nervous system in estimating body spatial orientation and in controlling active body movement using an internal model referenced control strategy, a mathematical model for sensory conflict generation is developed. The model postulates a major dynamic functional role for sensory conflict signals in movement control, as well as in sensory-motor adaptation. It accounts for the role of active movement in creating motion sickness symptoms in some experimental circumstance, and in alleviating them in others. The relationship between motion sickness produced by sensory rearrangement and that resulting from external motion disturbances is explicitly defined. A nonlinear conflict averaging model is proposed which describes dynamic aspects of experimentally observed subjective discomfort sensation, and suggests resulting behaviours. The model admits several possibilities for adaptive mechanisms which do not involve internal model updating. Further systematic efforts to experimentally refine and validate the model are indicated.

  3. Adaptive Non-Interventional Heuristics for Covariation Detection in Causal Induction: Model Comparison and Rational Analysis

    Science.gov (United States)

    Hattori, Masasi; Oaksford, Mike

    2007-01-01

    In this article, 41 models of covariation detection from 2 x 2 contingency tables were evaluated against past data in the literature and against data from new experiments. A new model was also included based on a limiting case of the normative phi-coefficient under an extreme rarity assumption, which has been shown to be an important factor in…

  4. Temporary Workforce Planning with Firm Contracts: A Model and a Simulated Annealing Heuristic

    Directory of Open Access Journals (Sweden)

    Muhammad Al-Salamah

    2011-01-01

    Full Text Available The aim of this paper is to introduce a model for temporary staffing when temporary employment is managed by firm contracts and to propose a simulated annealing-based method to solve the model. Temporary employment is a policy frequently used to adjust the working hour capacity to fluctuating demand. Temporary workforce planning models have been unnecessarily simplified to account for only periodic hiring and laying off; a company can review its workforce requirement every period and make hire-fire decisions accordingly, usually with a layoff cost. We present a more realistic temporary workforce planning model that assumes a firm contract between the worker and the company, which can extend to several periods. The model assumes the traditional constraints, such as inventory balance constraints, worker availability, and labor hour mix. The costs are the inventory holding cost, training cost of the temporary workers, and the backorder cost. The mixed integer model developed for this case has been found to be difficult to solve even for small problem sizes; therefore, a simulated annealing algorithm is proposed to solve the mixed integer model. The performance of the SA algorithm is compared with the CPLEX solution.

  5. Transport energy modeling with meta-heuristic harmony search algorithm, an application to Turkey

    Energy Technology Data Exchange (ETDEWEB)

    Ceylan, Huseyin; Ceylan, Halim; Haldenbilen, Soner; Baskan, Ozgur [Department of Civil Engineering, Engineering Faculty, Pamukkale University, Muh. Fak. Denizli 20017 (Turkey)

    2008-07-15

    This study proposes a new method for estimating transport energy demand using a harmony search (HS) approach. HArmony Search Transport Energy Demand Estimation (HASTEDE) models are developed taking population, gross domestic product and vehicle kilometers as an input. The HASTEDE models are in forms of linear, exponential and quadratic mathematical expressions and they are applied to Turkish Transportation sector energy consumption. Optimum or near-optimum values of the HS parameters are obtained with sensitivity analysis (SA). Performance of all models is compared with the Ministry of Energy and Natural Resources (MENR) projections. Results showed that HS algorithm may be used for energy modeling, but SA is required to obtain best values of the HS parameters. The quadratic form of HASTEDE will overestimate transport sector energy consumption by about 26% and linear and exponential forms underestimate by about 21% when they are compared with the MENR projections. This may happen due to the modeling procedure and selected parameters for models, but determining the upper and lower values of transportation sector energy consumption will provide a framework and flexibility for setting up energy policies. (author)

  6. Heuristic modelling of laser written mid-infrared LiNbO3 stressed-cladding waveguides.

    Science.gov (United States)

    Nguyen, Huu-Dat; Ródenas, Airán; Vázquez de Aldana, Javier R; Martínez, Javier; Chen, Feng; Aguiló, Magdalena; Pujol, Maria Cinta; Díaz, Francesc

    2016-04-04

    Mid-infrared lithium niobate cladding waveguides have great potential in low-loss on-chip non-linear optical instruments such as mid-infrared spectrometers and frequency converters, but their three-dimensional femtosecond-laser fabrication is currently not well understood due to the complex interplay between achievable depressed index values and the stress-optic refractive index changes arising as a function of both laser fabrication parameters, and cladding arrangement. Moreover, both the stress-field anisotropy and the asymmetric shape of low-index tracks yield highly birefringent waveguides not useful for most applications where controlling and manipulating the polarization state of a light beam is crucial. To achieve true high performance devices a fundamental understanding on how these waveguides behave and how they can be ultimately optimized is required. In this work we employ a heuristic modelling approach based on the use of standard optical characterization data along with standard computational numerical methods to obtain a satisfactory approximate solution to the problem of designing realistic laser-written circuit building-blocks, such as straight waveguides, bends and evanescent splitters. We infer basic waveguide design parameters such as the complex index of refraction of laser-written tracks at 3.68 µm mid-infrared wavelengths, as well as the cross-sectional stress-optic index maps, obtaining an overall waveguide simulation that closely matches the measured mid-infrared waveguide properties in terms of anisotropy, mode field distributions and propagation losses. We then explore experimentally feasible waveguide designs in the search of a single-mode low-loss behaviour for both ordinary and extraordinary polarizations. We evaluate the overall losses of s-bend components unveiling the expected radiation bend losses of this type of waveguides, and finally showcase a prototype design of a low-loss evanescent splitter. Developing a realistic waveguide

  7. Bio-inspired computational heuristics to study Lane-Emden systems arising in astrophysics model.

    Science.gov (United States)

    Ahmad, Iftikhar; Raja, Muhammad Asif Zahoor; Bilal, Muhammad; Ashraf, Farooq

    2016-01-01

    This study reports novel hybrid computational methods for the solutions of nonlinear singular Lane-Emden type differential equation arising in astrophysics models by exploiting the strength of unsupervised neural network models and stochastic optimization techniques. In the scheme the neural network, sub-part of large field called soft computing, is exploited for modelling of the equation in an unsupervised manner. The proposed approximated solutions of higher order ordinary differential equation are calculated with the weights of neural networks trained with genetic algorithm, and pattern search hybrid with sequential quadratic programming for rapid local convergence. The results of proposed solvers for solving the nonlinear singular systems are in good agreements with the standard solutions. Accuracy and convergence the design schemes are demonstrated by the results of statistical performance measures based on the sufficient large number of independent runs.

  8. The bivariate probit model of uncomplicated control of tumor: a heuristic exposition of the methodology

    International Nuclear Information System (INIS)

    Herbert, Donald

    1997-01-01

    Purpose: To describe the concept, models, and methods for the construction of estimates of joint probability of uncomplicated control of tumors in radiation oncology. Interpolations using this model can lead to the identification of more efficient treatment regimens for an individual patient. The requirement to find the treatment regimen that will maximize the joint probability of uncomplicated control of tumors suggests a new class of evolutionary experimental designs--Response Surface Methods--for clinical trials in radiation oncology. Methods and Materials: The software developed by Lesaffre and Molenberghs is used to construct bivariate probit models of the joint probability of uncomplicated control of cancer of the oropharynx from a set of 45 patients for each of whom the presence/absence of recurrent tumor (the binary event E-bar 1 /E 1 ) and the presence/absence of necrosis (the binary event E 2 /E-bar 2 ) of the normal tissues of the target volume is recorded, together with the treatment variables dose, time, and fractionation. Results: The bivariate probit model can be used to select a treatment regime that will give a specified probability, say P(S) = 0.60, of uncomplicated control of tumor by interpolation within a set of treatment regimes with known outcomes of recurrence and necrosis. The bivariate probit model can be used to guide a sequence of clinical trials to find the maximum probability of uncomplicated control of tumor for patients in a given prognostic stratum using Response Surface methods by extrapolation from an initial set of treatment regimens. Conclusions: The design of treatments for individual patients and the design of clinical trials might be improved by use of a bivariate probit model and Response Surface Methods

  9. Heuristics, Interactions, and Status Hierarchies: An Agent-Based Model of Deference Exchange

    Science.gov (United States)

    Manzo, Gianluca; Baldassarri, Delia

    2015-01-01

    Since Merton's classical analysis of cumulative advantage in science, it has been observed that status hierarchies display a sizable disconnect between actors' quality and rank and that they become increasingly asymmetric over time, without, however, turning into winner-take-all structures. In recent years, formal models of status hierarchies…

  10. Un-Building Blocks: A Model of Reverse Engineering and Applicable Heuristics

    Science.gov (United States)

    2015-12-01

    Inclusion relationships of root events, events, and subevents .................179  Table 5.  Formal specification of reverse engineering model using Monterey...intend to stay technologically competitive at personal as well as societal levels. Third, reverse engineering is important for pedagogical reasons. It is...increasingly blurred (Anderson, 2012).4 Third, reverse engineering can be a pedagogical tool (Otto & Wood, 2000; O’Brien, 2010; Halsmer, 2013

  11. A heuristic simulation model of Lake Ontario circulation and mass balance transport

    Science.gov (United States)

    McKenna, J.E.; Chalupnicki, M.A.

    2011-01-01

    The redistribution of suspended organisms and materials by large-scale currents is part of natural ecological processes in large aquatic systems but can contribute to ecosystem disruption when exotic elements are introduced into the system. Toxic compounds and planktonic organisms spend various lengths of time in suspension before settling to the bottom or otherwise being removed. We constructed a simple physical simulation model, including the influence of major tributaries, to qualitatively examine circulation patterns in Lake Ontario. We used a simple mass balance approach to estimate the relative water input to and export from each of 10 depth regime-specific compartments (nearshore vs. offshore) comprising Lake Ontario. Despite its simplicity, our model produced circulation patterns similar to those reported by more complex studies in the literature. A three-gyre pattern, with the classic large counterclockwise central lake circulation, and a simpler two-gyre system were both observed. These qualitative simulations indicate little offshore transport along the south shore, except near the mouths of the Niagara River and Oswego River. Complex flow structure was evident, particularly near the Niagara River mouth and in offshore waters of the eastern basin. Average Lake Ontario residence time is 8 years, but the fastest model pathway indicated potential transport of plankton through the lake in as little as 60 days. This simulation illustrates potential invasion pathways and provides rough estimates of planktonic larval dispersal or chemical transport among nearshore and offshore areas of Lake Ontario. ?? 2011 Taylor & Francis.

  12. The Semantic Environment: Heuristics for a Cross-Context Human-Information Interaction Model

    Science.gov (United States)

    Resmini, Andrea; Rosati, Luca

    This chapter introduces a multidisciplinary holistic approach for the general design of successful bridge experiences as a cross-context human-information interaction model. Nowadays it is common to interact through a number of different domains in order to communicate successfully, complete a task, or elicit a desired response: Users visit a reseller’s web site to find a specific item, book it, then drive to the closest store to complete their purchase. As such, one of the crucial challenges user experience design will face in the near future is how to structure and provide bridge experiences seamlessly spanning multiple communication channels or media formats for a specific purpose.

  13. A Heuristic Model for the Active Galactic Nucleus Based on the Planck Vacuum Theory

    Directory of Open Access Journals (Sweden)

    Daywitt W. C.

    2009-07-01

    Full Text Available The standard explanation for an active galactic nucleus (AGN is a "central engine" consisting of a hot accretion disk surrounding a supermassive black hole. Energy is generated by the gravitational infall of material which is heated to high temperatures in this dissipative accretion disk. What follows is an alternative model for the AGN based on the Planck vacuum (PV theory, where both the energy of the AGN and its variable luminosity are explained in terms of a variable photon flux emanating from the PV.

  14. A comparison of heuristic and model-based clustering methods for dietary pattern analysis.

    Science.gov (United States)

    Greve, Benjamin; Pigeot, Iris; Huybrechts, Inge; Pala, Valeria; Börnhorst, Claudia

    2016-02-01

    Cluster analysis is widely applied to identify dietary patterns. A new method based on Gaussian mixture models (GMM) seems to be more flexible compared with the commonly applied k-means and Ward's method. In the present paper, these clustering approaches are compared to find the most appropriate one for clustering dietary data. The clustering methods were applied to simulated data sets with different cluster structures to compare their performance knowing the true cluster membership of observations. Furthermore, the three methods were applied to FFQ data assessed in 1791 children participating in the IDEFICS (Identification and Prevention of Dietary- and Lifestyle-Induced Health Effects in Children and Infants) Study to explore their performance in practice. The GMM outperformed the other methods in the simulation study in 72 % up to 100 % of cases, depending on the simulated cluster structure. Comparing the computationally less complex k-means and Ward's methods, the performance of k-means was better in 64-100 % of cases. Applied to real data, all methods identified three similar dietary patterns which may be roughly characterized as a 'non-processed' cluster with a high consumption of fruits, vegetables and wholemeal bread, a 'balanced' cluster with only slight preferences of single foods and a 'junk food' cluster. The simulation study suggests that clustering via GMM should be preferred due to its higher flexibility regarding cluster volume, shape and orientation. The k-means seems to be a good alternative, being easier to use while giving similar results when applied to real data.

  15. Variational methods in molecular modeling

    CERN Document Server

    2017-01-01

    This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical unders...

  16. Heuristics as Bayesian inference under extreme priors.

    Science.gov (United States)

    Parpart, Paula; Jones, Matt; Love, Bradley C

    2018-05-01

    Simple heuristics are often regarded as tractable decision strategies because they ignore a great deal of information in the input data. One puzzle is why heuristics can outperform full-information models, such as linear regression, which make full use of the available information. These "less-is-more" effects, in which a relatively simpler model outperforms a more complex model, are prevalent throughout cognitive science, and are frequently argued to demonstrate an inherent advantage of simplifying computation or ignoring information. In contrast, we show at the computational level (where algorithmic restrictions are set aside) that it is never optimal to discard information. Through a formal Bayesian analysis, we prove that popular heuristics, such as tallying and take-the-best, are formally equivalent to Bayesian inference under the limit of infinitely strong priors. Varying the strength of the prior yields a continuum of Bayesian models with the heuristics at one end and ordinary regression at the other. Critically, intermediate models perform better across all our simulations, suggesting that down-weighting information with the appropriate prior is preferable to entirely ignoring it. Rather than because of their simplicity, our analyses suggest heuristics perform well because they implement strong priors that approximate the actual structure of the environment. We end by considering how new heuristics could be derived by infinitely strengthening the priors of other Bayesian models. These formal results have implications for work in psychology, machine learning and economics. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

  17. Molecular modeling of fentanyl analogs

    Directory of Open Access Journals (Sweden)

    LJILJANA DOSEN-MICOVIC

    2004-11-01

    Full Text Available Fentanyl is a highly potent and clinically widely used narcotic analgesic. A large number of its analogs have been synthesized, some of which (sufentanil and alfentanyl are also in clinical use. Theoretical studies, in recent years, afforded a better understanding of the structure-activity relationships of this class of opiates and allowed insight into the molecular mechanism of the interactions of fentanyl analogs with their receptors. An overview of the current computational techniques for modeling fentanyl analogs, their receptors and ligand-receptor interactions is presented in this paper.

  18. Molecular modelling and radiopharmaceutical design

    International Nuclear Information System (INIS)

    Neves, M.; Gano, L.; Costa, M.C.; Raminhos, H.; Rosado, M.; Fausto, R.

    2002-01-01

    Aim: Among several headings for radiopharmaceuticals (RPs) design, molecular modelling (MM) could be used for the prediction of ligands and metal-complexes structures. Using MM it is also possible to simulate molecular interactions between predicted structures and specific biomolecules. Bisphosphonates (BPs) are ligands that are able to coordinate radioactive metals, such as 153 Sm, 166 Ho, 186 Re, etc., but they are all polymeric complexes difficult to characterize. It is reported that the bone uptake does not depend on the nature of metal center, but is primarily driven by the nature of the ligand, as in the case of HEDP-M (M= 99m Tc, 186 Re, 113 Sn). So, it would be interesting to estimate the relevant molecular properties of BPs by MM, simulate their interaction with hydroxyapatite (HAP) the main bone component, and then correlate the predicted molecular parameters with experimental data obtained from HAP binding and biodistribution studies of BPs carrying radioactive metals. Materials and Methods: The molecular structures and preferred conformations of BPs differing in the length of the aliphatic chain attached to their substituted amine groups (pami-dronate, olpadronate and ibandronate) were obtained using the second-generation CVFF 950 (version 1.01) force field of Hwang et al. Simulation of the interactions between the studied BPs and HAP were performed using a Cerius-2 system of programs running on a Silicon Graphics O2 workstation. BPs- 153 Sm complexes were synthesized and characterized by ITLC. Their binding to HAP and in vivo biodistribution studies were carried out as usual described in literature. Results: A direct correlation could be established between in vitro BPs affinity towards HAP and their corresponding energies from the Coulomb interactions involving the N and P atoms of the studied BPs bound to the HAP (0,0,1) surface and the nearest Ca atoms of HAP. The BPs- 153 Sm showing the highest binding to HAP and skeletal uptake are those which

  19. Pitfalls in Teaching Judgment Heuristics

    Science.gov (United States)

    Shepperd, James A.; Koch, Erika J.

    2005-01-01

    Demonstrations of judgment heuristics typically focus on how heuristics can lead to poor judgments. However, exclusive focus on the negative consequences of heuristics can prove problematic. We illustrate the problem with the representativeness heuristic and present a study (N = 45) that examined how examples influence understanding of the…

  20. Psychology into economics: fast and frugal heuristics

    OpenAIRE

    Schilirò, Daniele

    2015-01-01

    The present essay focuses on the fast and frugal heuristics program set forth by Gerd Gigerenzer and his fellows. In particular it examines the contribution of Gigerenzer and Goldstein (1996) ‘Reasoning the Fast and Frugal Way: Models of Bounded Rationality’. This essay, following the theoretical propositions and the empirical evidence of Gigerenzer and Goldstein, points out that simple cognitive mechanisms such as fast and frugal heuristics can be capable of successful performance in real wo...

  1. An integral heuristic

    International Nuclear Information System (INIS)

    Kauffman, L.H.

    1990-01-01

    This paper gives a heuristic derivation of the skein relation for the Homfly polynomial in an integral formalism. The derivation is formally correct but highly simplified. In the light of Witten's proposal for invariants of links via functional integrals, it is useful to have a formal pattern to compare with the complexities of the full approach. The formalism is a heuristic. However, it is closely related to the actual structure of the Witten functional integral

  2. Structural Sustainability - Heuristic Approach

    Science.gov (United States)

    Rostański, Krzysztof

    2017-10-01

    Nowadays, we are faced with a challenge of having to join building structures with elements of nature, which seems to be the paradigm of modern planning and design. The questions arise, however, with reference to the following categories: the leading idea, the relation between elements of nature and buildings, the features of a structure combining such elements and, finally, our perception of this structure. If we consider both the overwhelming globalization and our attempts to preserve local values, the only reasonable solution is to develop naturalistic greenery. It can add its uniqueness to any building and to any developed area. Our holistic model, presented in this paper, contains the above mentioned categories within the scope of naturalism. The model is divided into principles, actions related, and possible effects to be obtained. It provides a useful tool for determining the ways and priorities of our design. Although it is not possible to consider all possible actions and solutions in order to support sustainability in any particular design, we can choose, however, a proper mode for our design according to the local conditions by turning to the heuristic method, which helps to choose priorities and targets. Our approach is an attempt to follow the ways of nature as in the natural environment it is optimal solutions that appear and survive, idealism being the domain of mankind only. We try to describe various natural processes in a manner comprehensible to us, which is always a generalization. Such definitions, however, called artificial by naturalists, are presented as art or the current state of knowledge by artists and engineers. Reality, in fact, is always more complicated than its definitions. The heuristic method demonstrates the way how to optimize our design. It requires that all possible information about the local environment should be gathered, as the more is known, the fewer mistakes are made. Following the unquestionable principles, we can

  3. Quantifying and Visualizing Uncertainties in Molecular Models

    OpenAIRE

    Rasheed, Muhibur; Clement, Nathan; Bhowmick, Abhishek; Bajaj, Chandrajit

    2015-01-01

    Computational molecular modeling and visualization has seen significant progress in recent years with sev- eral molecular modeling and visualization software systems in use today. Nevertheless the molecular biology community lacks techniques and tools for the rigorous analysis, quantification and visualization of the associated errors in molecular structure and its associated properties. This paper attempts at filling this vacuum with the introduction of a systematic statistical framework whe...

  4. Steady state analysis of Boolean molecular network models via model reduction and computational algebra.

    Science.gov (United States)

    Veliz-Cuba, Alan; Aguilar, Boris; Hinkelmann, Franziska; Laubenbacher, Reinhard

    2014-06-26

    A key problem in the analysis of mathematical models of molecular networks is the determination of their steady states. The present paper addresses this problem for Boolean network models, an increasingly popular modeling paradigm for networks lacking detailed kinetic information. For small models, the problem can be solved by exhaustive enumeration of all state transitions. But for larger models this is not feasible, since the size of the phase space grows exponentially with the dimension of the network. The dimension of published models is growing to over 100, so that efficient methods for steady state determination are essential. Several methods have been proposed for large networks, some of them heuristic. While these methods represent a substantial improvement in scalability over exhaustive enumeration, the problem for large networks is still unsolved in general. This paper presents an algorithm that consists of two main parts. The first is a graph theoretic reduction of the wiring diagram of the network, while preserving all information about steady states. The second part formulates the determination of all steady states of a Boolean network as a problem of finding all solutions to a system of polynomial equations over the finite number system with two elements. This problem can be solved with existing computer algebra software. This algorithm compares favorably with several existing algorithms for steady state determination. One advantage is that it is not heuristic or reliant on sampling, but rather determines algorithmically and exactly all steady states of a Boolean network. The code for the algorithm, as well as the test suite of benchmark networks, is available upon request from the corresponding author. The algorithm presented in this paper reliably determines all steady states of sparse Boolean networks with up to 1000 nodes. The algorithm is effective at analyzing virtually all published models even those of moderate connectivity. The problem for

  5. 3D Printing of Molecular Models

    Science.gov (United States)

    Gardner, Adam; Olson, Arthur

    2016-01-01

    Physical molecular models have played a valuable role in our understanding of the invisible nano-scale world. We discuss 3D printing and its use in producing models of the molecules of life. Complex biomolecular models, produced from 3D printed parts, can demonstrate characteristics of molecular structure and function, such as viral self-assembly,…

  6. Heuristic drift-based model of the power scrape-off width in low-gas-puff H-mode tokamaks

    International Nuclear Information System (INIS)

    Goldston, R.J.

    2012-01-01

    A heuristic model for the plasma scrape-off width in low-gas-puff tokamak H-mode plasmas is introduced. Grad B and curv B drifts into the scrape-off layer (SOL) are balanced against near-sonic parallel flows out of the SOL, to the divertor plates. The overall particle flow pattern posited is a modification for open field lines of Pfirsch–Schlüter flows to include order-unity sinks to the divertors. These assumptions result in an estimated SOL width of ∼2aρ p /R. They also result in a first-principles calculation of the particle confinement time of H-mode plasmas, qualitatively consistent with experimental observations. It is next assumed that anomalous perpendicular electron thermal diffusivity is the dominant source of heat flux across the separatrix, investing the SOL width, derived above, with heat from the main plasma. The separatrix temperature is calculated based on a two-point model balancing power input to the SOL with Spitzer–Härm parallel thermal conduction losses to the divertor. This results in a heuristic closed-form prediction for the power scrape-off width that is in reasonable quantitative agreement both in absolute magnitude and in scaling with recent experimental data. Further work should include full numerical calculations, including all magnetic and electric drifts, as well as more thorough comparison with experimental data.

  7. Cultural heuristics in risk assessment of HIV/AIDS.

    Science.gov (United States)

    Bailey, Ajay; Hutter, Inge

    2006-01-01

    Behaviour change models in HIV prevention tend to consider that risky sexual behaviours reflect risk assessments and that by changing risk assessments behaviour can be changed. Risk assessment is however culturally constructed. Individuals use heuristics or bounded cognitive devices derived from broader cultural meaning systems to rationalize uncertainty. In this study, we identify some of the cultural heuristics used by migrant men in Goa, India to assess their risk of HIV infection from different sexual partners. Data derives from a series of in-depth interviews and a locally informed survey. Cultural heuristics identified include visual heuristics, heuristics of gender roles, vigilance and trust. The paper argues that, for more culturally informed HIV/AIDS behaviour change interventions, knowledge of cultural heuristics is essential.

  8. Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory.

    Science.gov (United States)

    Klinkusch, Stefan; Saalfrank, Peter; Klamroth, Tillmann

    2009-09-21

    We report simulations of laser-pulse driven many-electron dynamics by means of a simple, heuristic extension of the time-dependent configuration interaction singles (TD-CIS) approach. The extension allows for the treatment of ionizing states as nonstationary states with a finite, energy-dependent lifetime to account for above-threshold ionization losses in laser-driven many-electron dynamics. The extended TD-CIS method is applied to the following specific examples: (i) state-to-state transitions in the LiCN molecule which correspond to intramolecular charge transfer, (ii) creation of electronic wave packets in LiCN including wave packet analysis by pump-probe spectroscopy, and, finally, (iii) the effect of ionization on the dynamic polarizability of H(2) when calculated nonperturbatively by TD-CIS.

  9. Proposing New Heuristic Approaches for Preventive Maintenance Scheduling

    Directory of Open Access Journals (Sweden)

    majid Esmailian

    2013-08-01

    Full Text Available The purpose of preventive maintenance management is to perform a series of tasks that prevent or minimize production breakdowns and improve reliability of production facilities. An important objective of preventive maintenance management is to minimize downtime of production facilities. In order to accomplish this objective, personnel should efficiently allocate resources and determine an effective maintenance schedule. Gopalakrishnan (1997 developed a mathematical model and four heuristic approaches to solve the preventive maintenance scheduling problem of assigning skilled personnel to work with tasks that require a set of corresponding skills. However, there are several limitations in the prior work in this area of research. The craft combination problem has not been solved because the craft combination is assumed as given. The craft combination problem concerns the computation of all combinations of assigning multi skilled workers to accomplishment of a particular task. In fact, determining craft combinations is difficult because of the exponential number of craft combinations that are possible. This research provides a heuristic approach for determining the craft combination and four new heuristic approach solution for the preventive maintenance scheduling problem with multi skilled workforce constraints. In order to examine the new heuristic approach and to compare the new heuristic approach with heuristic approach of Gopalakrishnan (1997, 81 standard problems have been generated based on the criterion suggested by from Gopalakrishnan (1997. The average solution quality (SQ of the new heuristic approaches is 1.86% and in old heuristic approaches is 8.32%. The solution time of new heuristic approaches are shorter than old heuristic approaches. The solution time of new heuristic approaches is 0.78 second and old heuristic approaches is 6.43 second, but the solution time of mathematical model provided by Gopalakrishnan (1997 is 152 second.

  10. The cognitive life of mechanical molecular models.

    Science.gov (United States)

    Charbonneau, Mathieu

    2013-12-01

    The use of physical models of molecular structures as research tools has been central to the development of biochemistry and molecular biology. Intriguingly, it has received little attention from scholars of science. In this paper, I argue that these physical models are not mere three-dimensional representations but that they are in fact very special research tools: they are cognitive augmentations. Despite the fact that they are external props, these models serve as cognitive tools that augment and extend the modeler's cognitive capacities and performance in molecular modeling tasks. This cognitive enhancement is obtained because of the way the modeler interacts with these models, the models' materiality contributing to the solving of the molecule's structure. Furthermore, I argue that these material models and their component parts were designed, built and used specifically to serve as cognitive facilitators and cognitive augmentations. Copyright © 2013 Elsevier Ltd. All rights reserved.

  11. Fast heuristics for a dynamic paratransit problem

    NARCIS (Netherlands)

    Cremers, M.L.A.G.; Klein Haneveld, W.K.; van der Vlerk, M.H.

    2008-01-01

    In a previous paper we developed a non-standard two-stage recourse model for the dynamic day-ahead paratransit planning problem. Two heuristics, which are frequently applied in the recourse model, contain many details which leads to large CPU times to solve instances of relatively small size. In

  12. Optical modeling and electrical properties of cadmium oxide nanofilms: Developing a meta–heuristic calculation process model

    Energy Technology Data Exchange (ETDEWEB)

    Abdolahzadeh Ziabari, Ali, E-mail: ali.abd.ziabari@gmail.com [Nano Research Lab, Lahijan Branch, Islamic Azad University, P.O. Box 1616, Lahijan (Iran, Islamic Republic of); Refahi Sheikhani, A. H. [Department of Applied Mathematics, Lahijan Branch, Islamic Azad University, Lahijan (Iran, Islamic Republic of); Nezafat, Reza Vatani [Department of Civil Engineering, Faculty of Technology, University of Guilan, Rasht (Iran, Islamic Republic of); Haghighidoust, Kasra Monsef [Department of Mechanical Engineering, Faculty of Technology, University of Guilan, Rasht (Iran, Islamic Republic of)

    2015-04-07

    Cadmium oxide thin films were deposited onto glass substrates by sol–gel dip-coating method and annealed in air. The normal incidence transmittance of the films was measured by a spectrophotometer. D.C electrical parameters such as carrier concentration and mobility were analyzed by Hall Effect measurements. A combination of Forouhi–Bloomer and standard Drude model was used to simulate the optical constants and thicknesses of the films from transmittance data. The transmittance spectra of the films in the visible domain of wavelengths were successfully fitted by using the result of a hybrid particle swarm optimization method and genetic algorithm. The simulated transmittance is in good accordance with the measured spectrum in the whole measurement wavelength range. The electrical parameters obtained from the optical simulation are well consistent with those measured electrically by Hall Effect measurements.

  13. Heuristic decision making in medicine

    Science.gov (United States)

    Marewski, Julian N.; Gigerenzer, Gerd

    2012-01-01

    Can less information be more helpful when it comes to making medical decisions? Contrary to the common intuition that more information is always better, the use of heuristics can help both physicians and patients to make sound decisions. Heuristics are simple decision strategies that ignore part of the available information, basing decisions on only a few relevant predictors. We discuss: (i) how doctors and patients use heuristics; and (ii) when heuristics outperform information-greedy methods, such as regressions in medical diagnosis. Furthermore, we outline those features of heuristics that make them useful in health care settings. These features include their surprising accuracy, transparency, and wide accessibility, as well as the low costs and little time required to employ them. We close by explaining one of the statistical reasons why heuristics are accurate, and by pointing to psychiatry as one area for future research on heuristics in health care. PMID:22577307

  14. Heuristic decision making in medicine.

    Science.gov (United States)

    Marewski, Julian N; Gigerenzer, Gerd

    2012-03-01

    Can less information be more helpful when it comes to making medical decisions? Contrary to the common intuition that more information is always better, the use of heuristics can help both physicians and patients to make sound decisions. Heuristics are simple decision strategies that ignore part of the available information, basing decisions on only a few relevant predictors. We discuss: (i) how doctors and patients use heuristics; and (ii) when heuristics outperform information-greedy methods, such as regressions in medical diagnosis. Furthermore, we outline those features of heuristics that make them useful in health care settings. These features include their surprising accuracy, transparency, and wide accessibility, as well as the low costs and little time required to employ them. We close by explaining one of the statistical reasons why heuristics are accurate, and by pointing to psychiatry as one area for future research on heuristics in health care.

  15. Deep Generative Models for Molecular Science

    DEFF Research Database (Denmark)

    Jørgensen, Peter Bjørn; Schmidt, Mikkel Nørgaard; Winther, Ole

    2018-01-01

    Generative deep machine learning models now rival traditional quantum-mechanical computations in predicting properties of new structures, and they come with a significantly lower computational cost, opening new avenues in computational molecular science. In the last few years, a variety of deep...... generative models have been proposed for modeling molecules, which differ in both their model structure and choice of input features. We review these recent advances within deep generative models for predicting molecular properties, with particular focus on models based on the probabilistic autoencoder (or...

  16. Proximity search heuristics for wind farm optimal layout

    DEFF Research Database (Denmark)

    Fischetti, Martina; Monaci, Michele

    2016-01-01

    A heuristic framework for turbine layout optimization in a wind farm is proposed that combines ad-hoc heuristics and mixed-integer linear programming. In our framework, large-scale mixed-integer programming models are used to iteratively refine the current best solution according to the recently...

  17. On Dual Processing and Heuristic Approaches to Moral Cognition

    Science.gov (United States)

    Lapsley, Daniel K.; Hill, Patrick L.

    2008-01-01

    We examine the implications of dual-processing theories of cognition for the moral domain, with particular emphasis upon "System 1" theories: the Social Intuitionist Model (Haidt), moral heuristics (Sunstein), fast-and-frugal moral heuristics (Gigerenzer), schema accessibility (Lapsley & Narvaez) and moral expertise (Narvaez). We argue that these…

  18. Mathematical modeling of molecular motors

    OpenAIRE

    Keller, Peter

    2013-01-01

    Amongst the many complex processes taking place in living cells, transport of cargoes across the cytosceleton is fundamental to cell viability and activity. To move cargoes between the different cell parts, cells employ Molecular Motors. The motors operate by transporting cargoes along the so-called cellular micro-tubules, namely rope-like structures that connect, for instance, the cell-nucleus and outer membrane. We introduce a new Markov Chain, the killed Quasi-Random-Walk, for such transpo...

  19. A methodology to design heuristics for model selection based on the characteristics of data: Application to investigate when the Negative Binomial Lindley (NB-L) is preferred over the Negative Binomial (NB).

    Science.gov (United States)

    Shirazi, Mohammadali; Dhavala, Soma Sekhar; Lord, Dominique; Geedipally, Srinivas Reddy

    2017-10-01

    Safety analysts usually use post-modeling methods, such as the Goodness-of-Fit statistics or the Likelihood Ratio Test, to decide between two or more competitive distributions or models. Such metrics require all competitive distributions to be fitted to the data before any comparisons can be accomplished. Given the continuous growth in introducing new statistical distributions, choosing the best one using such post-modeling methods is not a trivial task, in addition to all theoretical or numerical issues the analyst may face during the analysis. Furthermore, and most importantly, these measures or tests do not provide any intuitions into why a specific distribution (or model) is preferred over another (Goodness-of-Logic). This paper ponders into these issues by proposing a methodology to design heuristics for Model Selection based on the characteristics of data, in terms of descriptive summary statistics, before fitting the models. The proposed methodology employs two analytic tools: (1) Monte-Carlo Simulations and (2) Machine Learning Classifiers, to design easy heuristics to predict the label of the 'most-likely-true' distribution for analyzing data. The proposed methodology was applied to investigate when the recently introduced Negative Binomial Lindley (NB-L) distribution is preferred over the Negative Binomial (NB) distribution. Heuristics were designed to select the 'most-likely-true' distribution between these two distributions, given a set of prescribed summary statistics of data. The proposed heuristics were successfully compared against classical tests for several real or observed datasets. Not only they are easy to use and do not need any post-modeling inputs, but also, using these heuristics, the analyst can attain useful information about why the NB-L is preferred over the NB - or vice versa- when modeling data. Copyright © 2017 Elsevier Ltd. All rights reserved.

  20. Heuristics in Conflict Resolution

    OpenAIRE

    Drescher, Christian; Gebser, Martin; Kaufmann, Benjamin; Schaub, Torsten

    2010-01-01

    Modern solvers for Boolean Satisfiability (SAT) and Answer Set Programming (ASP) are based on sophisticated Boolean constraint solving techniques. In both areas, conflict-driven learning and related techniques constitute key features whose application is enabled by conflict analysis. Although various conflict analysis schemes have been proposed, implemented, and studied both theoretically and practically in the SAT area, the heuristic aspects involved in conflict analysis have not yet receive...

  1. Heuristic Diagrams as a Tool to Teach History of Science

    Science.gov (United States)

    Chamizo, José A.

    2012-05-01

    The graphic organizer called here heuristic diagram as an improvement of Gowin's Vee heuristic is proposed as a tool to teach history of science. Heuristic diagrams have the purpose of helping students (or teachers, or researchers) to understand their own research considering that asks and problem-solving are central to scientific activity. The left side originally related in Gowin's Vee with philosophies, theories, models, laws or regularities now agrees with Toulmin's concepts (language, models as representation techniques and application procedures). Mexican science teachers without experience in science education research used the heuristic diagram to learn about the history of chemistry considering also in the left side two different historical times: past and present. Through a semantic differential scale teachers' attitude to the heuristic diagram was evaluated and its usefulness was demonstrated.

  2. Application of Meta-Heuristic Hybrid Artificial Intelligence Techniques for Modeling of Bonding Strength of Plywood Panels

    Directory of Open Access Journals (Sweden)

    Cenk Demirkır

    2014-04-01

    Full Text Available Plywood, which is one of the most important wood based panels, has many usage areas changing from traffic signs to building constructions in many countries. It is known that the high quality plywood panel manufacturing has been achieved with a good bonding under the optimum pressure conditions depending on adhesive type. This is a study of determining the using possibilities of modern meta-heuristic hybrid artificial intelligence techniques such as IKE and AANN methods for prediction of bonding strength of plywood panels. This study has composed of two main parts as experimental and analytical. Scots pine, maritime pine and European black pine logs were used as wood species. The pine veneers peeled at 32°C and 50°C were dried at 110°C, 140°C and 160°C temperatures. Phenol formaldehyde and melamine urea formaldehyde resins were used as adhesive types. EN 314-1 standard was used to determine the bonding shear strength values of plywood panels in experimental part of this study. Then the intuitive k-nearest neighbor estimator (IKE and adaptive artificial neural network (AANN were used to estimate bonding strength of plywood panels. The best estimation performance was obtained from MA metric for k-value=10. The most effective factor on bonding strength was determined as adhesive type. Error rates were determined less than 5% for both of the IKE and AANN. It may be recommended that proposed methods could be used in applying to estimation of bonding strength values of plywood panels.

  3. A Heuristic for the Teaching of Persuasion.

    Science.gov (United States)

    Schell, John F.

    Interpreting Aristotle's criteria for persuasive writing--ethos, logos, and pathos--as a concern for writer, language, and audience creates both an effective model for persuasive writing and a structure around which to organize discussions of relevant rhetorical issues. Use of this heuristic to analyze writing style, organization, and content…

  4. Heuristics for Multidimensional Packing Problems

    DEFF Research Database (Denmark)

    Egeblad, Jens

    for a minimum height container required for the items. The main contributions of the thesis are three new heuristics for strip-packing and knapsack packing problems where items are both rectangular and irregular. In the two first papers we describe a heuristic for the multidimensional strip-packing problem...... that is based on a relaxed placement principle. The heuristic starts with a random overlapping placement of items and large container dimensions. From the overlapping placement overlap is reduced iteratively until a non-overlapping placement is found and a new problem is solved with a smaller container size...... of this heuristic are among the best published in the literature both for two- and three-dimensional strip-packing problems for irregular shapes. In the third paper, we introduce a heuristic for two- and three-dimensional rectangular knapsack packing problems. The two-dimensional heuristic uses the sequence pair...

  5. Human butyrylcholinesterase polymorphism: Molecular modeling.

    Science.gov (United States)

    Lushchekina, S; Delacour, H; Lockridge, O; Masson, P

    2015-01-01

    Prolonged apnoea following injection of ester-containing myoralaxants was first described in 1953. Because a large part of administered succinylcholine is shortly hydrolyzed by plasma butyrylcholinesterase (BChE) under normal conditions, prolonged apnoea was attributed to deficiency in BChE. It was found that BChE deficiency was due to genetic variations. Human BChE gene shows a large polyallelism. About 75 natural mutations of the BCHE gene have been documented so far [1]. Most of them cause alteration in BChE activity through point mutation effect on catalytic activity. Frame shifts and stop codons may also affect expression, or cause truncations in the sequence. Recently, two novel BChE "silent" variants, Val204Asp [2] and Ala34Val [3], causing prolonged neuromuscular block after administration of mivacurium, were discovered. Mutations were genetically and kinetically characterized. The aim of the current study was to understand how these mutations determine "silent" phenotype. Molecular dynamics studies were carried out with NAMD 2.9 software at the Lomonosov supercomputer. Charmm 36 force field was used, periodical boundary conditions, 1 atm pressure, 298 K. 100 ns molecular dynamics runs were performed for the wild-type BChE and its mutants Val204Asp and Ala34Val. Unlike wild-type BChE, which retained its operative catalytic triad through the whole MD simulation, the catalytic triad of mutants was disrupted, making chemical step impossible. Val204Asp mutation leads to reorganization of hydrogen bonding network around the catalytic triad, which in turn increases the distance between catalytic residue main chains. Mutation Ala34Val, located on the protein surface, leads to increased fluctuations in the Ω-loop and subsequent disruption of the gorge structure, including disruption of the catalytic triad and formation of new hydrogen bonds involving catalytic center residues. Comparative study of the "silent" Ala328Asp mutant and the catalytically active mutant

  6. Integrated multiscale modeling of molecular computing devices

    International Nuclear Information System (INIS)

    Cummings, Peter T; Leng Yongsheng

    2005-01-01

    Molecular electronics, in which single organic molecules are designed to perform the functions of transistors, diodes, switches and other circuit elements used in current siliconbased microelecronics, is drawing wide interest as a potential replacement technology for conventional silicon-based lithographically etched microelectronic devices. In addition to their nanoscopic scale, the additional advantage of molecular electronics devices compared to silicon-based lithographically etched devices is the promise of being able to produce them cheaply on an industrial scale using wet chemistry methods (i.e., self-assembly from solution). The design of molecular electronics devices, and the processes to make them on an industrial scale, will require a thorough theoretical understanding of the molecular and higher level processes involved. Hence, the development of modeling techniques for molecular electronics devices is a high priority from both a basic science point of view (to understand the experimental studies in this field) and from an applied nanotechnology (manufacturing) point of view. Modeling molecular electronics devices requires computational methods at all length scales - electronic structure methods for calculating electron transport through organic molecules bonded to inorganic surfaces, molecular simulation methods for determining the structure of self-assembled films of organic molecules on inorganic surfaces, mesoscale methods to understand and predict the formation of mesoscale patterns on surfaces (including interconnect architecture), and macroscopic scale methods (including finite element methods) for simulating the behavior of molecular electronic circuit elements in a larger integrated device. Here we describe a large Department of Energy project involving six universities and one national laboratory aimed at developing integrated multiscale methods for modeling molecular electronics devices. The project is funded equally by the Office of Basic

  7. Limiting assumptions in molecular modeling: electrostatics.

    Science.gov (United States)

    Marshall, Garland R

    2013-02-01

    Molecular mechanics attempts to represent intermolecular interactions in terms of classical physics. Initial efforts assumed a point charge located at the atom center and coulombic interactions. It is been recognized over multiple decades that simply representing electrostatics with a charge on each atom failed to reproduce the electrostatic potential surrounding a molecule as estimated by quantum mechanics. Molecular orbitals are not spherically symmetrical, an implicit assumption of monopole electrostatics. This perspective reviews recent evidence that requires use of multipole electrostatics and polarizability in molecular modeling.

  8. A Tutorial on Heuristic Methods

    DEFF Research Database (Denmark)

    Vidal, Rene Victor Valqui; Werra, D. de; Silver, E.

    1980-01-01

    In this paper we define a heuristic method as a procedure for solving a well-defined mathematical problem by an intuitive approach in which the structure of the problem can be interpreted and exploited intelligently to obtain a reasonable solution. Issues discussed include: (i) the measurement...... of the quality of a heuristic method, (ii) different types of heuristic procedures, (iii) the interactive role of human beings and (iv) factors that may influence the choice or testing of heuristic methods. A large number of references are included....

  9. Hyper-heuristics with low level parameter adaptation.

    Science.gov (United States)

    Ren, Zhilei; Jiang, He; Xuan, Jifeng; Luo, Zhongxuan

    2012-01-01

    Recent years have witnessed the great success of hyper-heuristics applying to numerous real-world applications. Hyper-heuristics raise the generality of search methodologies by manipulating a set of low level heuristics (LLHs) to solve problems, and aim to automate the algorithm design process. However, those LLHs are usually parameterized, which may contradict the domain independent motivation of hyper-heuristics. In this paper, we show how to automatically maintain low level parameters (LLPs) using a hyper-heuristic with LLP adaptation (AD-HH), and exemplify the feasibility of AD-HH by adaptively maintaining the LLPs for two hyper-heuristic models. Furthermore, aiming at tackling the search space expansion due to the LLP adaptation, we apply a heuristic space reduction (SAR) mechanism to improve the AD-HH framework. The integration of the LLP adaptation and the SAR mechanism is able to explore the heuristic space more effectively and efficiently. To evaluate the performance of the proposed algorithms, we choose the p-median problem as a case study. The empirical results show that with the adaptation of the LLPs and the SAR mechanism, the proposed algorithms are able to achieve competitive results over the three heterogeneous classes of benchmark instances.

  10. Molecular dynamics modeling of polymer flammability

    International Nuclear Information System (INIS)

    Nyden, M.R.; Brown, J.E.; Lomakin, S.M.

    1992-01-01

    Molecular dynamic simulations were used to identify factors which promote char formation during the thermal degradation of polymers. Computer movies based on these simulations, indicate that cross-linked model polymers tend to undergo further cross-linking when burned, eventually forming a high molecular weight, thermally stable char. This paper reports that the prediction was confirmed by char yield measurements made on γ and e - -irradiated polyethylene and chemically cross-linked poly(methyl methacrylate)

  11. Exploring RNA structure by integrative molecular modelling

    DEFF Research Database (Denmark)

    Masquida, Benoît; Beckert, Bertrand; Jossinet, Fabrice

    2010-01-01

    RNA molecular modelling is adequate to rapidly tackle the structure of RNA molecules. With new structured RNAs constituting a central class of cellular regulators discovered every year, the need for swift and reliable modelling methods is more crucial than ever. The pragmatic method based...... on interactive all-atom molecular modelling relies on the observation that specific structural motifs are recurrently found in RNA sequences. Once identified by a combination of comparative sequence analysis and biochemical data, the motifs composing the secondary structure of a given RNA can be extruded...

  12. Money Earlier or Later? Simple Heuristics Explain Intertemporal Choices Better than Delay Discounting1

    Science.gov (United States)

    Marzilli Ericson, Keith M.; White, John Myles; Laibson, David; Cohen, Jonathan D.

    2015-01-01

    Heuristic models have been proposed for many domains of choice. We compare heuristic models of intertemporal choice, which can account for many of the known intertemporal choice anomalies, to discounting models. We conduct an out-of-sample, cross-validated comparison of intertemporal choice models. Heuristic models outperform traditional utility discounting models, including models of exponential and hyperbolic discounting. The best performing models predict choices by using a weighted average of absolute differences and relative (percentage) differences of the attributes of the goods in a choice set. We conclude that heuristic models explain time-money tradeoff choices in experiments better than utility discounting models. PMID:25911124

  13. Medulloblastoma: Molecular Genetics and Animal Models

    Directory of Open Access Journals (Sweden)

    Corey Raffel

    2004-07-01

    Full Text Available Medulloblastoma is a primary brain tumor found in the cerebellum of children. The tumor occurs in association with two inherited cancer syndromes: Turcot syndrome and Gorlin syndrome. Insights into the molecular biology of the tumor have come from looking at alterations in the genes altered in these syndromes, PTC and APC, respectively. Murine models of medulloblastoma have been constructed based on these alterations. Additional murine models that, while mimicking the appearance of the human tumor, seem unrelated to the human tumor's molecular alterations have been made. In this review, the clinical picture, origin, molecular biology, murine models of medulloblastoma are discussed. Although a great deal has been discovered about this tumor, the genetic alterations responsible for tumor development in a majority of patients have yet to be described.

  14. Money earlier or later? Simple heuristics explain intertemporal choices better than delay discounting does.

    Science.gov (United States)

    Ericson, Keith M Marzilli; White, John Myles; Laibson, David; Cohen, Jonathan D

    2015-06-01

    Heuristic models have been proposed for many domains involving choice. We conducted an out-of-sample, cross-validated comparison of heuristic models of intertemporal choice (which can account for many of the known intertemporal choice anomalies) and discounting models. Heuristic models outperformed traditional utility-discounting models, including models of exponential and hyperbolic discounting. The best-performing models predicted choices by using a weighted average of absolute differences and relative percentage differences of the attributes of the goods in a choice set. We concluded that heuristic models explain time-money trade-off choices in experiments better than do utility-discounting models. © The Author(s) 2015.

  15. Heuristics Reasoning in Diagnostic Judgment.

    Science.gov (United States)

    O'Neill, Eileen S.

    1995-01-01

    Describes three heuristics--short-cut mental strategies that streamline information--relevant to diagnostic reasoning: accessibility, similarity, and anchoring and adjustment. Analyzes factors thought to influence heuristic reasoning and presents interventions to be tested for nursing practice and education. (JOW)

  16. Reexamining Our Bias against Heuristics

    Science.gov (United States)

    McLaughlin, Kevin; Eva, Kevin W.; Norman, Geoff R.

    2014-01-01

    Using heuristics offers several cognitive advantages, such as increased speed and reduced effort when making decisions, in addition to allowing us to make decision in situations where missing data do not allow for formal reasoning. But the traditional view of heuristics is that they trade accuracy for efficiency. Here the authors discuss sources…

  17. HEURISTIC APPROACHES FOR PORTFOLIO OPTIMIZATION

    OpenAIRE

    Manfred Gilli, Evis Kellezi

    2000-01-01

    The paper first compares the use of optimization heuristics to the classical optimization techniques for the selection of optimal portfolios. Second, the heuristic approach is applied to problems other than those in the standard mean-variance framework where the classical optimization fails.

  18. Heuristic lipophilicity potential for computer-aided rational drug design

    Science.gov (United States)

    Du, Qishi; Arteca, Gustavo A.; Mezey, Paul G.

    1997-09-01

    In this contribution we suggest a heuristic molecular lipophilicitypotential (HMLP), which is a structure-based technique requiring noempirical indices of atomic lipophilicity. The input data used in thisapproach are molecular geometries and molecular surfaces. The HMLP is amodified electrostatic potential, combined with the averaged influences fromthe molecular environment. Quantum mechanics is used to calculate theelectron density function ρ(r) and the electrostatic potential V(r), andfrom this information a lipophilicity potential L(r) is generated. The HMLPis a unified lipophilicity and hydrophilicity potential. The interactions ofdipole and multipole moments, hydrogen bonds, and charged atoms in amolecule are included in the hydrophilic interactions in this model. TheHMLP is used to study hydrogen bonds and water-octanol partitioncoefficients in several examples. The calculated results show that the HMLPgives qualitatively and quantitatively correct, as well as chemicallyreasonable, results in cases where comparisons are available. Thesecomparisons indicate that the HMLP has advantages over the empiricallipophilicity potential in many aspects. The HMLP is a three-dimensional andeasily visualizable representation of molecular lipophilicity, suggested asa potential tool in computer-aided three-dimensional drug design.

  19. Ability Of Mathematical Reasoning in SMK 10th Grade with LAPS- Heuristic using Performance Assessment

    OpenAIRE

    Aulia Nur Arivina; Masrukan Masrukan; Ardhi Prabowo

    2017-01-01

    The purposes of this research are: (1) Test the learning with LAPS-Heuristic model using performance assessment on 10th grade of Trigonometry material is complete, (2) to test the difference of students' mathematical reasoning ability on 10th grade of Trigonometry material between the learning model of LAPS-Heuristic using performance assessment, LAPS-Heuristic learning model with Expository learning model, (3) test the ability of mathematical reasoning with learning model of LAPS-Heuristik o...

  20. No Need to Get Emotional? Emotions and Heuristics

    OpenAIRE

    Szigeti, Andras

    2013-01-01

    Many believe that values are crucially dependent on emotions. This paper focuses on epistemic aspects of the putative link between emotions and value by asking two related questions. First, how exactly are emotions supposed to latch onto or track values? And second, how well suited are emotions to detecting or learning about values? To answer the first question, the paper develops the heuristics-model of emotions. This approach models emotions as sui generis heuristics of value. The empirical...

  1. Heuristics structure and pervade formal risk assessment.

    Science.gov (United States)

    MacGillivray, Brian H

    2014-04-01

    Lay perceptions of risk appear rooted more in heuristics than in reason. A major concern of the risk regulation literature is that such "error-strewn" perceptions may be replicated in policy, as governments respond to the (mis)fears of the citizenry. This has led many to advocate a relatively technocratic approach to regulating risk, characterized by high reliance on formal risk and cost-benefit analysis. However, through two studies of chemicals regulation, we show that the formal assessment of risk is pervaded by its own set of heuristics. These include rules to categorize potential threats, define what constitutes valid data, guide causal inference, and to select and apply formal models. Some of these heuristics lay claim to theoretical or empirical justifications, others are more back-of-the-envelope calculations, while still more purport not to reflect some truth but simply to constrain discretion or perform a desk-clearing function. These heuristics can be understood as a way of authenticating or formalizing risk assessment as a scientific practice, representing a series of rules for bounding problems, collecting data, and interpreting evidence (a methodology). Heuristics are indispensable elements of induction. And so they are not problematic per se, but they can become so when treated as laws rather than as contingent and provisional rules. Pitfalls include the potential for systematic error, masking uncertainties, strategic manipulation, and entrenchment. Our central claim is that by studying the rules of risk assessment qua rules, we develop a novel representation of the methods, conventions, and biases of the prior art. © 2013 Society for Risk Analysis.

  2. Grid computing in large pharmaceutical molecular modeling.

    Science.gov (United States)

    Claus, Brian L; Johnson, Stephen R

    2008-07-01

    Most major pharmaceutical companies have employed grid computing to expand their compute resources with the intention of minimizing additional financial expenditure. Historically, one of the issues restricting widespread utilization of the grid resources in molecular modeling is the limited set of suitable applications amenable to coarse-grained parallelization. Recent advances in grid infrastructure technology coupled with advances in application research and redesign will enable fine-grained parallel problems, such as quantum mechanics and molecular dynamics, which were previously inaccessible to the grid environment. This will enable new science as well as increase resource flexibility to load balance and schedule existing workloads.

  3. The recognition heuristic: a review of theory and tests.

    Science.gov (United States)

    Pachur, Thorsten; Todd, Peter M; Gigerenzer, Gerd; Schooler, Lael J; Goldstein, Daniel G

    2011-01-01

    The recognition heuristic is a prime example of how, by exploiting a match between mind and environment, a simple mental strategy can lead to efficient decision making. The proposal of the heuristic initiated a debate about the processes underlying the use of recognition in decision making. We review research addressing four key aspects of the recognition heuristic: (a) that recognition is often an ecologically valid cue; (b) that people often follow recognition when making inferences; (c) that recognition supersedes further cue knowledge; (d) that its use can produce the less-is-more effect - the phenomenon that lesser states of recognition knowledge can lead to more accurate inferences than more complete states. After we contrast the recognition heuristic to other related concepts, including availability and fluency, we carve out, from the existing findings, some boundary conditions of the use of the recognition heuristic as well as key questions for future research. Moreover, we summarize developments concerning the connection of the recognition heuristic with memory models. We suggest that the recognition heuristic is used adaptively and that, compared to other cues, recognition seems to have a special status in decision making. Finally, we discuss how systematic ignorance is exploited in other cognitive mechanisms (e.g., estimation and preference).

  4. The Recognition Heuristic: A Review of Theory and Tests

    Directory of Open Access Journals (Sweden)

    Thorsten ePachur

    2011-07-01

    Full Text Available The recognition heuristic is a prime example of how, by exploiting a match between mind and environment, a simple mental strategy can lead to efficient decision making. The proposal of the heuristic initiated a debate about the processes underlying the use of recognition in decision making. We review research addressing four key aspects of the recognition heuristic: (a that recognition is often an ecologically valid cue; (b that people often follow recognition when making inferences; (c that recognition supersedes further cue knowledge; (d that its use can produce the less-is-more effect—the phenomenon that lesser states of recognition knowledge can lead to more accurate inferences than more complete states. After we contrast the recognition heuristic to other related concepts, including availability and fluency, we carve out, from the existing findings, some boundary conditions of the use of the recognition heuristic as well as key questions for future research. Moreover, we summarize developments concerning the connection of the recognition heuristic with memory models. We suggest that the recognition heuristic is used adaptively and that, compared to other cues, recognition seems to have a special status in decision making. Finally, we discuss how systematic ignorance is exploited in other cognitive mechanisms (e.g., estimation and preference.

  5. The Recognition Heuristic: A Review of Theory and Tests

    Science.gov (United States)

    Pachur, Thorsten; Todd, Peter M.; Gigerenzer, Gerd; Schooler, Lael J.; Goldstein, Daniel G.

    2011-01-01

    The recognition heuristic is a prime example of how, by exploiting a match between mind and environment, a simple mental strategy can lead to efficient decision making. The proposal of the heuristic initiated a debate about the processes underlying the use of recognition in decision making. We review research addressing four key aspects of the recognition heuristic: (a) that recognition is often an ecologically valid cue; (b) that people often follow recognition when making inferences; (c) that recognition supersedes further cue knowledge; (d) that its use can produce the less-is-more effect – the phenomenon that lesser states of recognition knowledge can lead to more accurate inferences than more complete states. After we contrast the recognition heuristic to other related concepts, including availability and fluency, we carve out, from the existing findings, some boundary conditions of the use of the recognition heuristic as well as key questions for future research. Moreover, we summarize developments concerning the connection of the recognition heuristic with memory models. We suggest that the recognition heuristic is used adaptively and that, compared to other cues, recognition seems to have a special status in decision making. Finally, we discuss how systematic ignorance is exploited in other cognitive mechanisms (e.g., estimation and preference). PMID:21779266

  6. Realistic molecular model of kerogen's nanostructure.

    Science.gov (United States)

    Bousige, Colin; Ghimbeu, Camélia Matei; Vix-Guterl, Cathie; Pomerantz, Andrew E; Suleimenova, Assiya; Vaughan, Gavin; Garbarino, Gaston; Feygenson, Mikhail; Wildgruber, Christoph; Ulm, Franz-Josef; Pellenq, Roland J-M; Coasne, Benoit

    2016-05-01

    Despite kerogen's importance as the organic backbone for hydrocarbon production from source rocks such as gas shale, the interplay between kerogen's chemistry, morphology and mechanics remains unexplored. As the environmental impact of shale gas rises, identifying functional relations between its geochemical, transport, elastic and fracture properties from realistic molecular models of kerogens becomes all the more important. Here, by using a hybrid experimental-simulation method, we propose a panel of realistic molecular models of mature and immature kerogens that provide a detailed picture of kerogen's nanostructure without considering the presence of clays and other minerals in shales. We probe the models' strengths and limitations, and show that they predict essential features amenable to experimental validation, including pore distribution, vibrational density of states and stiffness. We also show that kerogen's maturation, which manifests itself as an increase in the sp(2)/sp(3) hybridization ratio, entails a crossover from plastic-to-brittle rupture mechanisms.

  7. From Heuristic to Mathematical Modeling of Drugs Dissolution Profiles: Application of Artificial Neural Networks and Genetic Programming

    Directory of Open Access Journals (Sweden)

    Aleksander Mendyk

    2015-01-01

    Full Text Available The purpose of this work was to develop a mathematical model of the drug dissolution (Q from the solid lipid extrudates based on the empirical approach. Artificial neural networks (ANNs and genetic programming (GP tools were used. Sensitivity analysis of ANNs provided reduction of the original input vector. GP allowed creation of the mathematical equation in two major approaches: (1 direct modeling of Q versus extrudate diameter (d and the time variable (t and (2 indirect modeling through Weibull equation. ANNs provided also information about minimum achievable generalization error and the way to enhance the original dataset used for adjustment of the equations’ parameters. Two inputs were found important for the drug dissolution: d and t. The extrudates length (L was found not important. Both GP modeling approaches allowed creation of relatively simple equations with their predictive performance comparable to the ANNs (root mean squared error (RMSE from 2.19 to 2.33. The direct mode of GP modeling of Q versus d and t resulted in the most robust model. The idea of how to combine ANNs and GP in order to escape ANNs’ black-box drawback without losing their superior predictive performance was demonstrated. Open Source software was used to deliver the state-of-the-art models and modeling strategies.

  8. Future contributions of crop modelling : from heuristics and supporting decision making to understanding genetic regulation and aiding crop improvement

    NARCIS (Netherlands)

    Hammer, G.L.; Kropff, M.J.; Sinclair, T.R.; Porter, J.R.

    2002-01-01

    Crop modelling has evolved over the last 30 or so years in concert with advances in crop physiology, crop ecology and computing technology. Having reached a respectable degree of acceptance, it is appropriate to review briefly the course of developments in crop modelling and to project what might be

  9. Molecular Simulation towards Efficient and Representative Subsurface Reservoirs Modeling

    KAUST Repository

    Kadoura, Ahmad Salim

    2016-01-01

    This dissertation focuses on the application of Monte Carlo (MC) molecular simulation and Molecular Dynamics (MD) in modeling thermodynamics and flow of subsurface reservoir fluids. At first, MC molecular simulation is proposed as a promising method

  10. Paranoid thinking as a heuristic.

    Science.gov (United States)

    Preti, Antonio; Cella, Matteo

    2010-08-01

    Paranoid thinking can be viewed as a human heuristic used by individuals to deal with uncertainty during stressful situations. Under stress, individuals are likely to emphasize the threatening value of neutral stimuli and increase the reliance on paranoia-based heuristic to interpreter events and guide their decisions. Paranoid thinking can also be activated by stress arising from the possibility of losing a good opportunity; this may result in an abnormal allocation of attentional resources to social agents. A better understanding of the interplay between cognitive heuristics and emotional processes may help to detect situations in which paranoid thinking is likely to exacerbate and improve intervention for individuals with delusional disorders.

  11. The priority heuristic: making choices without trade-offs.

    Science.gov (United States)

    Brandstätter, Eduard; Gigerenzer, Gerd; Hertwig, Ralph

    2006-04-01

    Bernoulli's framework of expected utility serves as a model for various psychological processes, including motivation, moral sense, attitudes, and decision making. To account for evidence at variance with expected utility, the authors generalize the framework of fast and frugal heuristics from inferences to preferences. The priority heuristic predicts (a) the Allais paradox, (b) risk aversion for gains if probabilities are high, (c) risk seeking for gains if probabilities are low (e.g., lottery tickets), (d) risk aversion for losses if probabilities are low (e.g., buying insurance), (e) risk seeking for losses if probabilities are high, (f) the certainty effect, (g) the possibility effect, and (h) intransitivities. The authors test how accurately the heuristic predicts people's choices, compared with previously proposed heuristics and 3 modifications of expected utility theory: security-potential/aspiration theory, transfer-of-attention-exchange model, and cumulative prospect theory. ((c) 2006 APA, all rights reserved).

  12. The Priority Heuristic: Making Choices Without Trade-Offs

    Science.gov (United States)

    Brandstätter, Eduard; Gigerenzer, Gerd; Hertwig, Ralph

    2010-01-01

    Bernoulli's framework of expected utility serves as a model for various psychological processes, including motivation, moral sense, attitudes, and decision making. To account for evidence at variance with expected utility, we generalize the framework of fast and frugal heuristics from inferences to preferences. The priority heuristic predicts (i) Allais' paradox, (ii) risk aversion for gains if probabilities are high, (iii) risk seeking for gains if probabilities are low (lottery tickets), (iv) risk aversion for losses if probabilities are low (buying insurance), (v) risk seeking for losses if probabilities are high, (vi) certainty effect, (vii) possibility effect, and (viii) intransitivities. We test how accurately the heuristic predicts people's choices, compared to previously proposed heuristics and three modifications of expected utility theory: security-potential/aspiration theory, transfer-of-attention-exchange model, and cumulative prospect theory. PMID:16637767

  13. Meta-heuristic ant colony optimization technique to forecast the amount of summer monsoon rainfall: skill comparison with Markov chain model

    Science.gov (United States)

    Chaudhuri, Sutapa; Goswami, Sayantika; Das, Debanjana; Middey, Anirban

    2014-05-01

    Forecasting summer monsoon rainfall with precision becomes crucial for the farmers to plan for harvesting in a country like India where the national economy is mostly based on regional agriculture. The forecast of monsoon rainfall based on artificial neural network is a well-researched problem. In the present study, the meta-heuristic ant colony optimization (ACO) technique is implemented to forecast the amount of summer monsoon rainfall for the next day over Kolkata (22.6°N, 88.4°E), India. The ACO technique belongs to swarm intelligence and simulates the decision-making processes of ant colony similar to other adaptive learning techniques. ACO technique takes inspiration from the foraging behaviour of some ant species. The ants deposit pheromone on the ground in order to mark a favourable path that should be followed by other members of the colony. A range of rainfall amount replicating the pheromone concentration is evaluated during the summer monsoon season. The maximum amount of rainfall during summer monsoon season (June—September) is observed to be within the range of 7.5-35 mm during the period from 1998 to 2007, which is in the range 4 category set by the India Meteorological Department (IMD). The result reveals that the accuracy in forecasting the amount of rainfall for the next day during the summer monsoon season using ACO technique is 95 % where as the forecast accuracy is 83 % with Markov chain model (MCM). The forecast through ACO and MCM are compared with other existing models and validated with IMD observations from 2008 to 2012.

  14. Development and validation of a heuristic model for evaluation of the team performance of operators in nuclear power plants

    International Nuclear Information System (INIS)

    Kim, Sa Kil; Byun, Seong Nam; Lee, Dhong Hoon

    2011-01-01

    Highlights: → We develop an estimation model for evaluation of the team performance of MCR. → To build the model, we extract team performance factors through reviewing literatures and identifying behavior markers. → We validate that the model is adaptable to the advanced MCR of nuclear power plants. → As a result, we find that the model is a systematic and objective to measure team performance. - Abstract: The global concerns about safety in the digital technology of the main control room (MCR) are growing as domestic and foreign nuclear power plants are developed with computerized control facilities and human-system interfaces. In a narrow space, the digital technology contributes to a control room environment, which can facilitate the acquisition of all the information needed for operation. Thus, although an individual performance of the advanced MCR can be further improved; there is a limit in expecting an improvement in team performance. The team performance depends on organic coherence as a whole team rather than on the knowledge and skill of an individual operator. Moreover, a good team performance improves communication between and within teams in an efficient manner, and then it can be conducive to addressing unsafe conditions. Respecting this, it is important and necessary to develop methodological technology for the evaluation of operators' teamwork or collaboration, thus enhancing operational performance in nuclear power plant at the MCR. The objectives of this research are twofold: to develop a systematic methodology for evaluation of the team performance of MCR operators in consideration of advanced MCR characteristics, and to validate that the methodology is adaptable to the advanced MCR of nuclear power plants. In order to achieve these two objectives, first, team performance factors were extracted through literature reviews and methodological study concerning team performance theories. Second, the team performance factors were identified and

  15. A Solution Approach from an Analytic Model to Heuristic Algorithm for Special Case of Vehicle Routing Problem with Stochastic Demands

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available We define a special case for the vehicle routing problem with stochastic demands (SC-VRPSD where customer demands are normally distributed. We propose a new linear model for computing the expected length of a tour in SC-VRPSD. The proposed model is based on the integration of the “Traveling Salesman Problem” (TSP and the Assignment Problem. For large-scale problems, we also use an Iterated Local Search (ILS algorithm in order to reach an effective solution.

  16. Molecular models and simulations of layered materials

    International Nuclear Information System (INIS)

    Kalinichev, Andrey G.; Cygan, Randall Timothy; Heinz, Hendrik; Greathouse, Jeffery A.

    2008-01-01

    The micro- to nano-sized nature of layered materials, particularly characteristic of naturally occurring clay minerals, limits our ability to fully interrogate their atomic dispositions and crystal structures. The low symmetry, multicomponent compositions, defects, and disorder phenomena of clays and related phases necessitate the use of molecular models and modern simulation methods. Computational chemistry tools based on classical force fields and quantum-chemical methods of electronic structure calculations provide a practical approach to evaluate structure and dynamics of the materials on an atomic scale. Combined with classical energy minimization, molecular dynamics, and Monte Carlo techniques, quantum methods provide accurate models of layered materials such as clay minerals, layered double hydroxides, and clay-polymer nanocomposites

  17. Heuristic introduction to gravitational waves

    International Nuclear Information System (INIS)

    Sandberg, V.D.

    1982-01-01

    The purpose of this article is to provide a rough and somewhat heuristic theoretical background and introduction to gravitational radiation, its generation, and its detection based on Einstein's general theory of relativity

  18. Modeling the impact of travel information on activity-travel rescheduling decisions under multiple uncertain events: distributed myopic decision heuristics

    NARCIS (Netherlands)

    Sun, Z.; Arentze, T.A.; Timmermans, H.J.P.

    2005-01-01

    Travel information is widely available in different forms through various sources. This wide availability of travel information is believed to influence travellers’ daily activity-travel patterns. To understand and model the impact of travel information on traveller’s decision processes, the authors

  19. Molecular Modeling of Interfacial Behaviors of Nanomaterials

    Science.gov (United States)

    2007-05-01

    potential was originally designed for the modeling of mixed covalent- ionic bonding and was successfully used to describe oxides in crystalline, glassy, and...is separates from the bulk liquid polymer, i.e., the structure of this layer, as influenced by that of the meatal surface, is significantly more...Striolo, J. Kieffer, and P. Cummings, ’Evaluation of Force- fields for molecular simulation of polyhedral oligomeric silsesquioxanes,’ J. Phys. Chem

  20. Applications of Molecular and Materials Modeling

    Science.gov (United States)

    2002-01-01

    Chimica Industriale Molecular modeling of solvation Prof. Jacopo Tomasi http://www.dcci.unipi.it/attivita /attivita.html; http://www.dcci.unipi.it...solutions/ cases/notes/scale.html BNFL Sorption of gases in zeolites Dr. Scott L. Owens http://www.bnfl.co.uk/ BAE (British Aerospace Engineering) Rare...permeation of gases ; adhesion and interfacial interactions of siloxane networks; chemical reactivity and catalysis; environmental and cosmetics

  1. The recognition heuristic: A decade of research

    Directory of Open Access Journals (Sweden)

    Gerd Gigerenzer

    2011-02-01

    Full Text Available The recognition heuristic exploits the basic psychological capacity for recognition in order to make inferences about unknown quantities in the world. In this article, we review and clarify issues that emerged from our initial work (Goldstein and Gigerenzer, 1999, 2002, including the distinction between a recognition and an evaluation process. There is now considerable evidence that (i the recognition heuristic predicts the inferences of a substantial proportion of individuals consistently, even in the presence of one or more contradicting cues, (ii people are adaptive decision makers in that accordance increases with larger recognition validity and decreases in situations when the validity is low or wholly indeterminable, and (iii in the presence of contradicting cues, some individuals appear to select different strategies. Little is known about these individual differences, or how to precisely model the alternative strategies. Although some researchers have attributed judgments inconsistent with the use of the recognition heuristic to compensatory processing, little research on such compensatory models has been reported. We discuss extensions of the recognition model, open questions, unanticipated results, and the surprising predictive power of recognition in forecasting.

  2. Heuristic reasoning and relative incompleteness

    OpenAIRE

    Treur, J.

    1993-01-01

    In this paper an approach is presented in which heuristic reasoning is interpreted as strategic reasoning. This type of reasoning enables one to derive which hypothesis to investigate, and which observable information to acquire next (to be able to verify the chosen hypothesis). A compositional architecture for reasoning systems that perform such heuristic reasoning is introduced, called SIX (for Strategic Interactive eXpert systems). This compositional architecture enables user interaction a...

  3. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

    Science.gov (United States)

    Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

    2014-03-11

    While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

  4. Observational Constraints for Modeling Diffuse Molecular Clouds

    Science.gov (United States)

    Federman, S. R.

    2014-02-01

    Ground-based and space-borne observations of diffuse molecular clouds suggest a number of areas where further improvements to modeling efforts is warranted. I will highlight those that have the widest applicability. The range in CO fractionation caused by selective isotope photodissociation, in particular the large 12C16O/13C16O ratios observed toward stars in Ophiuchus, is not reproduced well by current models. Our ongoing laboratory measurements of oscillator strengths and predissociation rates for Rydberg transitions in CO isotopologues may help clarify the situtation. The CH+ abundance continues to draw attention. Small scale structure seen toward ζ Per may provide additional constraints on the possible synthesis routes. The connection between results from optical transitions and those from radio and sub-millimeter wave transitions requires further effort. A study of OH+ and OH toward background stars reveals that these species favor different environments. This brings to focus the need to model each cloud along the line of sight separately, and to allow the physical conditions to vary within an individual cloud, in order to gain further insight into the chemistry. Now that an extensive set of data on molecular excitation is available, the models should seek to reproduce these data to place further constraints on the modeling results.

  5. Heuristic space diversity management in a meta-hyper-heuristic framework

    CSIR Research Space (South Africa)

    Grobler, J

    2014-07-01

    Full Text Available This paper introduces the concept of heuristic space diversity and investigates various strategies for the management of heuristic space diversity within the context of a meta-hyper-heuristic algorithm. Evaluation on a diverse set of floating...

  6. Heuristic space diversity control for improved meta-hyper-heuristic performance

    CSIR Research Space (South Africa)

    Grobler, J

    2015-04-01

    Full Text Available This paper expands on the concept of heuristic space diversity and investigates various strategies for the management of heuristic space diversity within the context of a meta-hyper-heuristic algorithm in search of greater performance benefits...

  7. Molecular modeling of auxin transport inhibitors

    International Nuclear Information System (INIS)

    Gardner, G.; Black-Schaefer, C.; Bures, M.G.

    1990-01-01

    Molecular modeling techniques have been used to study the chemical and steric properties of auxin transport inhibitors. These bind to a specific site on the plant plasma membrane characterized by its affinity for N-1-naphthylphthalamic acid (NPA). A three-dimensional model was derived from critical features of ligands for the NPA receptor, and a suggested binding conformation is proposed. This model, along with three-dimensional structural searching techniques, was then used to search the Abbott corporate database of chemical structures. Of the 467 compounds that satisfied the search criteria, 77 representative molecules were evaluated for their ability to compete for [ 3 H]NPA binding to corn microsomal membranes. Nineteen showed activity that ranged from 16 to 85% of the maximum NPA binding. Four of the most active of these, from chemical classes not included in the original compound set, also inhibited polar auxin transport through corn coleoptile sections

  8. Heuristic errors in clinical reasoning.

    Science.gov (United States)

    Rylander, Melanie; Guerrasio, Jeannette

    2016-08-01

    Errors in clinical reasoning contribute to patient morbidity and mortality. The purpose of this study was to determine the types of heuristic errors made by third-year medical students and first-year residents. This study surveyed approximately 150 clinical educators inquiring about the types of heuristic errors they observed in third-year medical students and first-year residents. Anchoring and premature closure were the two most common errors observed amongst third-year medical students and first-year residents. There was no difference in the types of errors observed in the two groups. Errors in clinical reasoning contribute to patient morbidity and mortality Clinical educators perceived that both third-year medical students and first-year residents committed similar heuristic errors, implying that additional medical knowledge and clinical experience do not affect the types of heuristic errors made. Further work is needed to help identify methods that can be used to reduce heuristic errors early in a clinician's education. © 2015 John Wiley & Sons Ltd.

  9. Modeling ion sensing in molecular electronics

    International Nuclear Information System (INIS)

    Chen, Caroline J.; Smeu, Manuel; Ratner, Mark A.

    2014-01-01

    We examine the ability of molecules to sense ions by measuring the change in molecular conductance in the presence of such charged species. The detection of protons (H + ), alkali metal cations (M + ), calcium ions (Ca 2+ ), and hydronium ions (H 3 O + ) is considered. Density functional theory (DFT) is used within the Keldysh non-equilibrium Green's function framework (NEGF) to model electron transport properties of quinolinedithiol (QDT, C 9 H 7 NS 2 ), bridging Al electrodes. The geometry of the transport region is relaxed with DFT. The transport properties of the device are modeled with NEGF-DFT to determine if this device can distinguish among the M + + QDT species containing monovalent cations, where M + = H + , Li + , Na + , or K + . Because of the asymmetry of QDT in between the two electrodes, both positive and negative biases are considered. The electron transmission function and conductance properties are simulated for electrode biases in the range from −0.5 V to 0.5 V at increments of 0.1 V. Scattering state analysis is used to determine the molecular orbitals that are the main contributors to the peaks in the transmission function near the Fermi level of the electrodes, and current-voltage relationships are obtained. The results show that QDT can be used as a proton detector by measuring transport through it and can conceivably act as a pH sensor in solutions. In addition, QDT may be able to distinguish among different monovalent species. This work suggests an approach to design modern molecular electronic conductance sensors with high sensitivity and specificity using well-established quantum chemistry

  10. Molecular Modeling: A Powerful Tool for Drug Design and Molecular ...

    Indian Academy of Sciences (India)

    eling studies is generally a two-dimensional drawing of a re- quired molecule. ... The most active area of theoretical research using molecular orbi tal theory has been in ... minimum energy structure for example, by using conjugated gradient algorithm .... QSARwas applied to understand how the structure might be modified ...

  11. Apontamentos para uma história comparada do esporte: um modelo heurístico Notes to a comparative history of sport: a heuristic model

    Directory of Open Access Journals (Sweden)

    Victor Andrade de Melo

    2010-03-01

    Full Text Available Ao analisar o recente crescimento do número de investigações históricas que têm como objeto as práticas corporais institucionalizadas, Melo (2007a, mesmo reconhecendo a importância desses esforços, demonstra preocupação com a fragmentação e o não estabelecimento de iniciativas de maior alcance. Para esse autor, uma possível saída estaria na utilização do método da História Comparada, uma contribuição para a busca de sínteses históricas mais aprofundadas. Partindo dessas compreensões, esse artigo tem por objetivo apresentar um modelo heurístico cujo intuito é constituir-se em ferramenta para analisar/interpretar a trajetória conceitual moderna do fenômeno esportivo. Construído basicamente a partir do próprio percurso histórico do esporte, cremos que pode se constituir em um bom instrumento não só para o desenvolvimento de estudos locais, como também, talvez ainda mais, de investigações comparadas.Considering the recent growth of historical research that has as object the institutionalized body practices, Melo (2007a, even though recognizes the importance of these efforts, demonstrates concern about the fragmentation of these initiatives. To this author, a possible solution would be the use of the method of Comparative History, a contribution to search for deep historical analyzes. Since these understandings, this article aims to present a heuristic model whose aim is to establish itself as a tool to analyze/interpret the sport modern conceptual trajectory. Built primarily from the history of the sport, we believe that it can be a useful tool not only for the development of local studies, but also to comparative investigations.

  12. Heuristic Search Theory and Applications

    CERN Document Server

    Edelkamp, Stefan

    2011-01-01

    Search has been vital to artificial intelligence from the very beginning as a core technique in problem solving. The authors present a thorough overview of heuristic search with a balance of discussion between theoretical analysis and efficient implementation and application to real-world problems. Current developments in search such as pattern databases and search with efficient use of external memory and parallel processing units on main boards and graphics cards are detailed. Heuristic search as a problem solving tool is demonstrated in applications for puzzle solving, game playing, constra

  13. The heuristic-analytic theory of reasoning: extension and evaluation.

    Science.gov (United States)

    Evans, Jonathan St B T

    2006-06-01

    An extensively revised heuristic-analytic theory of reasoning is presented incorporating three principles of hypothetical thinking. The theory assumes that reasoning and judgment are facilitated by the formation of epistemic mental models that are generated one at a time (singularity principle) by preconscious heuristic processes that contextualize problems in such a way as to maximize relevance to current goals (relevance principle). Analytic processes evaluate these models but tend to accept them unless there is good reason to reject them (satisficing principle). At a minimum, analytic processing of models is required so as to generate inferences or judgments relevant to the task instructions, but more active intervention may result in modification or replacement of default models generated by the heuristic system. Evidence for this theory is provided by a review of a wide range of literature on thinking and reasoning.

  14. Mode analysis of heuristic behavior of searching for multimodal optimum point

    Energy Technology Data Exchange (ETDEWEB)

    Kamei, K; Araki, Y; Inoue, K

    1982-01-01

    Describes an experimental study of a heuristic behavior of searching for the global optimum (maximum) point of a two-dimensional, multimodal, nonlinear and unknown function. First, the authors define three modes dealing with the trial purposes, called the purpose modes and show the heuristic search behaviors expressed by the purpose modes which the human subjects select in the search experiments. Second, the authors classify the heuristic search behaviors into three types according to the mode transitions and extracts eight states of searches which cause the mode transitions. Third, a model of the heuristic search behavior is composed of the eight mode transitions. The analysis of the heuristic search behaviors by use of the purpose modes plays an important role in the heuristic search techniques. 6 references.

  15. Heuristic and optimal policy computations in the human brain during sequential decision-making.

    Science.gov (United States)

    Korn, Christoph W; Bach, Dominik R

    2018-01-23

    Optimal decisions across extended time horizons require value calculations over multiple probabilistic future states. Humans may circumvent such complex computations by resorting to easy-to-compute heuristics that approximate optimal solutions. To probe the potential interplay between heuristic and optimal computations, we develop a novel sequential decision-making task, framed as virtual foraging in which participants have to avoid virtual starvation. Rewards depend only on final outcomes over five-trial blocks, necessitating planning over five sequential decisions and probabilistic outcomes. Here, we report model comparisons demonstrating that participants primarily rely on the best available heuristic but also use the normatively optimal policy. FMRI signals in medial prefrontal cortex (MPFC) relate to heuristic and optimal policies and associated choice uncertainties. Crucially, reaction times and dorsal MPFC activity scale with discrepancies between heuristic and optimal policies. Thus, sequential decision-making in humans may emerge from integration between heuristic and optimal policies, implemented by controllers in MPFC.

  16. Heuristic Biases in Mathematical Reasoning

    Science.gov (United States)

    Inglis, Matthew; Simpson, Adrian

    2005-01-01

    In this paper we briefly describe the dual process account of reasoning, and explain the role of heuristic biases in human thought. Concentrating on the so-called matching bias effect, we describe a piece of research that indicates a correlation between success at advanced level mathematics and an ability to override innate and misleading…

  17. Heuristic reasoning and relative incompleteness

    NARCIS (Netherlands)

    Treur, J.

    1993-01-01

    In this paper an approach is presented in which heuristic reasoning is interpreted as strategic reasoning. This type of reasoning enables one to derive which hypothesis to investigate, and which observable information to acquire next (to be able to verify the chosen hypothesis). A compositional

  18. Hyper-heuristic applied to nuclear reactor core design

    International Nuclear Information System (INIS)

    Domingos, R P; Platt, G M

    2013-01-01

    The design of nuclear reactors gives rises to a series of optimization problems because of the need for high efficiency, availability and maintenance of security levels. Gradient-based techniques and linear programming have been applied, as well as genetic algorithms and particle swarm optimization. The nonlinearity, multimodality and lack of knowledge about the problem domain makes de choice of suitable meta-heuristic models particularly challenging. In this work we solve the optimization problem of a nuclear reactor core design through the application of an optimal sequence of meta-heuritics created automatically. This combinatorial optimization model is known as hyper-heuristic.

  19. Job shop scheduling with makespan objective: A heuristic approach

    Directory of Open Access Journals (Sweden)

    Mohsen Ziaee

    2014-04-01

    Full Text Available Job shop has been considered as one of the most challenging scheduling problems and there are literally tremendous efforts on reducing the complexity of solution procedure for solving job shop problem. This paper presents a heuristic method to minimize makespan for different jobs in a job shop scheduling. The proposed model is based on a constructive procedure to obtain good quality schedules, very quickly. The performance of the proposed model of this paper is examined on standard benchmarks from the literature in order to evaluate its performance. Computational results show that, despite its simplicity, the proposed heuristic is computationally efficient and practical approach for the problem.

  20. Molecular scale modeling of polymer imprint nanolithography.

    Science.gov (United States)

    Chandross, Michael; Grest, Gary S

    2012-01-10

    We present the results of large-scale molecular dynamics simulations of two different nanolithographic processes, step-flash imprint lithography (SFIL), and hot embossing. We insert rigid stamps into an entangled bead-spring polymer melt above the glass transition temperature. After equilibration, the polymer is then hardened in one of two ways, depending on the specific process to be modeled. For SFIL, we cross-link the polymer chains by introducing bonds between neighboring beads. To model hot embossing, we instead cool the melt to below the glass transition temperature. We then study the ability of these methods to retain features by removing the stamps, both with a zero-stress removal process in which stamp atoms are instantaneously deleted from the system as well as a more physical process in which the stamp is pulled from the hardened polymer at fixed velocity. We find that it is necessary to coat the stamp with an antifriction coating to achieve clean removal of the stamp. We further find that a high density of cross-links is necessary for good feature retention in the SFIL process. The hot embossing process results in good feature retention at all length scales studied as long as coated, low surface energy stamps are used.

  1. The independent molecular interaction sites model. Pt. 1

    International Nuclear Information System (INIS)

    Naumann, K.H.; Lippert, E.

    1981-01-01

    A new reference system for the treatment of molecular fluids within the framework of thermodynamic perturbation theory is presented. The basic ingredient of our approach is a potential transformation which allows us to view molecular liquids and gases as mixtures of formally independent molecular interaction sites (IMIS model). Some relations between out method and the RAM theory are discussed. (orig.)

  2. Familiarity and recollection in heuristic decision making.

    Science.gov (United States)

    Schwikert, Shane R; Curran, Tim

    2014-12-01

    Heuristics involve the ability to utilize memory to make quick judgments by exploiting fundamental cognitive abilities. In the current study we investigated the memory processes that contribute to the recognition heuristic and the fluency heuristic, which are both presumed to capitalize on the byproducts of memory to make quick decisions. In Experiment 1, we used a city-size comparison task while recording event-related potentials (ERPs) to investigate the potential contributions of familiarity and recollection to the 2 heuristics. ERPs were markedly different for recognition heuristic-based decisions and fluency heuristic-based decisions, suggesting a role for familiarity in the recognition heuristic and recollection in the fluency heuristic. In Experiment 2, we coupled the same city-size comparison task with measures of subjective preexperimental memory for each stimulus in the task. Although previous literature suggests the fluency heuristic relies on recognition speed alone, our results suggest differential contributions of recognition speed and recollected knowledge to these decisions, whereas the recognition heuristic relies on familiarity. Based on these results, we created a new theoretical framework that explains decisions attributed to both heuristics based on the underlying memory associated with the choice options. PsycINFO Database Record (c) 2014 APA, all rights reserved.

  3. Towards an Understanding of Instructional Design Heuristics: An Exploratory Delphi Study

    Science.gov (United States)

    York, Cindy S.; Ertmer, Peggy A.

    2011-01-01

    Evidence suggests that experienced instructional designers often use heuristics and adapted models when engaged in the instructional design problem-solving process. This study used the Delphi technique to identify a core set of heuristics designers reported as being important to the success of the design process. The overarching purpose of the…

  4. The Role of Heuristic Methods as a Decision-Making Tool in Aggregate Production Planning

    OpenAIRE

    Mahmood B. Ridha

    2015-01-01

    This study aims to explain the role of heuristic methods in the decision making process and as a tool for knowledge capture. As a result, we conclude that heuristic methods give better support to the decision maker than mathematical models in many cases especially when time and cost are critical factors in decision making.

  5. Examining student heuristic usage in a hydrogen bonding assessment.

    Science.gov (United States)

    Miller, Kathryn; Kim, Thomas

    2017-09-01

    This study investigates the role of representational competence in student responses to an assessment of hydrogen bonding. The assessment couples the use of a multiple-select item ("Choose all that apply") with an open-ended item to allow for an examination of students' cognitive processes as they relate to the assignment of hydrogen bonding within a structural representation. Response patterns from the multiple-select item implicate heuristic usage as a contributing factor to students' incorrect responses. The use of heuristics is further supported by the students' corresponding responses to the open-ended assessment item. Taken together, these data suggest that poor representational competence may contribute to students' previously observed inability to correctly navigate the concept of hydrogen bonding. © 2017 by The International Union of Biochemistry and Molecular Biology, 45(5):411-416, 2017. © 2017 The International Union of Biochemistry and Molecular Biology.

  6. Molecular modeling and multiscaling issues for electronic material applications

    CERN Document Server

    Iwamoto, Nancy; Yuen, Matthew; Fan, Haibo

    Volume 1 : Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications.  Part I presents  the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue.  Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example ...

  7. Inhibitory mechanism of the matching heuristic in syllogistic reasoning.

    Science.gov (United States)

    Tse, Ping Ping; Moreno Ríos, Sergio; García-Madruga, Juan Antonio; Bajo Molina, María Teresa

    2014-11-01

    A number of heuristic-based hypotheses have been proposed to explain how people solve syllogisms with automatic processes. In particular, the matching heuristic employs the congruency of the quantifiers in a syllogism—by matching the quantifier of the conclusion with those of the two premises. When the heuristic leads to an invalid conclusion, successful solving of these conflict problems requires the inhibition of automatic heuristic processing. Accordingly, if the automatic processing were based on processing the set of quantifiers, no semantic contents would be inhibited. The mental model theory, however, suggests that people reason using mental models, which always involves semantic processing. Therefore, whatever inhibition occurs in the processing implies the inhibition of the semantic contents. We manipulated the validity of the syllogism and the congruency of the quantifier of its conclusion with those of the two premises according to the matching heuristic. A subsequent lexical decision task (LDT) with related words in the conclusion was used to test any inhibition of the semantic contents after each syllogistic evaluation trial. In the LDT, the facilitation effect of semantic priming diminished after correctly solved conflict syllogisms (match-invalid or mismatch-valid), but was intact after no-conflict syllogisms. The results suggest the involvement of an inhibitory mechanism of semantic contents in syllogistic reasoning when there is a conflict between the output of the syntactic heuristic and actual validity. Our results do not support a uniquely syntactic process of syllogistic reasoning but fit with the predictions based on mental model theory. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. Special relativity a heuristic approach

    CERN Document Server

    Hassani, Sadri

    2017-01-01

    Special Relativity: A Heuristic Approach provides a qualitative exposition of relativity theory on the basis of the constancy of the speed of light. Using Einstein's signal velocity as the defining idea for the notion of simultaneity and the fact that the speed of light is independent of the motion of its source, chapters delve into a qualitative exposition of the relativity of time and length, discuss the time dilation formula using the standard light clock, explore the Minkowski four-dimensional space-time distance based on how the time dilation formula is derived, and define the components of the two-dimensional space-time velocity, amongst other topics. Provides a heuristic derivation of the Minkowski distance formula Uses relativistic photography to see Lorentz transformation and vector algebra manipulation in action Includes worked examples to elucidate and complement the topic being discussed Written in a very accessible style

  9. Ability Of Mathematical Reasoning in SMK 10th Grade with LAPS- Heuristic using Performance Assessment

    Directory of Open Access Journals (Sweden)

    Aulia Nur Arivina

    2017-11-01

    Full Text Available The purposes of this research are: (1 Test the learning with LAPS-Heuristic model using performance assessment on 10th grade of Trigonometry material is complete, (2 to test the difference of students' mathematical reasoning ability on 10th grade of Trigonometry material between the learning model of LAPS-Heuristic using performance assessment, LAPS-Heuristic learning model with Expository learning model, (3 test the ability of mathematical reasoning with learning model of LAPS-Heuristik on Trigonometry material of SMK on 10th grade using performance assessment is increase. This is a quantitative research. The population is students of 10th grade of SMK 10 Semarang academic year 2016/2017 and the subject of research is selected by clustering random sampling. The results show that (1 Learning by model LAPS-Heuristic using performance assessment on 10th grade of Trigonometry material is complete (2 there are differences in students' mathematical reasoning ability on 10th grade of Trigonometry materials between LAPS-Heuristic learning model using performance assessment, LAPS-Heuristic learning model, and Expository learning model, (3 The ability of mathematical reasoning with learning model of LAPS-Heuristic on Trigonometry material of SMK class X using performance assessment increased.

  10. Modeling shockwave deformation via molecular dynamics

    International Nuclear Information System (INIS)

    Holian, B.L.

    1987-01-01

    Molecular dynamics (MD), where the equations of motion of up to thousands of interacting atoms are solved on the computer, has proven to be a powerful tool for investigating a wide variety of nonequilibrium processes from the atomistic viewpoint. Simulations of shock waves in three-dimensional (3D) solids and fluids have shown conclusively that shear-stress relaxation is achieved through atomic rearrangement. In the case of fluids, the transverse motion is viscous, and the constitutive model of Navier-Stokes hydrodynamics has been shown to be accurate - even on the time and distance scales of MD experiments. For strong shocks in solids, the plastic flow that leads to shear-stress relaxation in MD is highly localized near the shock front, involving a slippage along close-packed planes. For shocks of intermediate strength, MD calculations exhibit an elastic precursor running out in front of the steady plastic wave, where slippage similar in character to that in the very strong shocks leads to shear-stress relaxation. An interesting correlation between the maximum shear stress and the Hugoniot pressure jump is observed for both 3D and fluid shockwave calculations, which may have some utility in modeling applications. At low shock strengths, the MD simulations show only elastic compression, with no permanent transverse atomic strains. The result for perfect 3D crystals is also seen in calculations for 1D chains. It is speculated that, if it were practical, a very large MD system containing dislocations could be expected to exhibit more realistic plastic flow for weak shock waves, too

  11. A consistent transported PDF model for treating differential molecular diffusion

    Science.gov (United States)

    Wang, Haifeng; Zhang, Pei

    2016-11-01

    Differential molecular diffusion is a fundamentally significant phenomenon in all multi-component turbulent reacting or non-reacting flows caused by the different rates of molecular diffusion of energy and species concentrations. In the transported probability density function (PDF) method, the differential molecular diffusion can be treated by using a mean drift model developed by McDermott and Pope. This model correctly accounts for the differential molecular diffusion in the scalar mean transport and yields a correct DNS limit of the scalar variance production. The model, however, misses the molecular diffusion term in the scalar variance transport equation, which yields an inconsistent prediction of the scalar variance in the transported PDF method. In this work, a new model is introduced to remedy this problem that can yield a consistent scalar variance prediction. The model formulation along with its numerical implementation is discussed, and the model validation is conducted in a turbulent mixing layer problem.

  12. Toolbox for uncertainty; Introduction of adaptive heuristics as strategies for project decision making

    DEFF Research Database (Denmark)

    Stingl, Verena; Geraldi, Joana

    2017-01-01

    This article presents adaptive heuristics as an alternative approach to navigate uncertainty in project decision-making. Adaptive heuristic are a class of simple decision strategies that have received only scant attention in project studies. Yet, they can strive in contexts of high uncertainty...... they are ‘ecologically rational’. The model builds on the individual definitions of ecological rationality and organizes them according to two types of uncertainty (‘knowable’ and ‘unknowable’). Decision problems and heuristics are furthermore grouped by decision task (choice and judgement). The article discusses...... and limited information, which are the typical project decision context. This article develops a conceptual model that supports a systematic connection between adaptive heuristics and project decisions. Individual adaptive heuristics succeed only in specific decision environments, in which...

  13. Molecular Dynamic Modeling and Simulation for Polymers

    National Research Council Canada - National Science Library

    Harrell, Anthony

    2003-01-01

    ... the mechanical properties of polymers. In particular, the goal was to develop insights as to how a molecular level structure is connected to the bulk properties of materials assuming homogeneity...

  14. Viscoelasticity in Polymers: Phenomenological to Molecular Mathematical Modelling

    National Research Council Canada - National Science Library

    Banks, H. T; Luke, N. S

    2006-01-01

    We report on two recent advances in the modelling of viscoelastic polymers: (i) a new constitutive model which combines the virtual stick-slip continuum "molecular-based" ideas of Johnson and Stacer with the Rouse bead chain ideas; (ii...

  15. Modeling Complex Workflow in Molecular Diagnostics

    Science.gov (United States)

    Gomah, Mohamed E.; Turley, James P.; Lu, Huimin; Jones, Dan

    2010-01-01

    One of the hurdles to achieving personalized medicine has been implementing the laboratory processes for performing and reporting complex molecular tests. The rapidly changing test rosters and complex analysis platforms in molecular diagnostics have meant that many clinical laboratories still use labor-intensive manual processing and testing without the level of automation seen in high-volume chemistry and hematology testing. We provide here a discussion of design requirements and the results of implementation of a suite of lab management tools that incorporate the many elements required for use of molecular diagnostics in personalized medicine, particularly in cancer. These applications provide the functionality required for sample accessioning and tracking, material generation, and testing that are particular to the evolving needs of individualized molecular diagnostics. On implementation, the applications described here resulted in improvements in the turn-around time for reporting of more complex molecular test sets, and significant changes in the workflow. Therefore, careful mapping of workflow can permit design of software applications that simplify even the complex demands of specialized molecular testing. By incorporating design features for order review, software tools can permit a more personalized approach to sample handling and test selection without compromising efficiency. PMID:20007844

  16. A heuristic model for planning problem solution of reactive in electric power systems; Um modelo heuristico para solucao do problema de planejamento de reativos em sistemas de energia eletrica

    Energy Technology Data Exchange (ETDEWEB)

    Mantovani, Jose Roberto Sanches

    1995-02-01

    This work introduces a model to solve the planning problem of reactive in electric power systems. The proposed method uses mixed integer linear programming and is solved using implicit enumeration (binary search). The special heuristics to reduce candidates' initial set and to obtain discreet solutions are adopted. They were going accomplished two algorithm implementations, one sequential and other parallel. The implementation parallel uses an asynchronous programming model and is adjusted for distributed memory computer. Defined a bars candidates set for the new reactive sources allocation, the developed program supplies the location and the reactive sources magnitude that must be allocated in the system, considering safety and operation restrictions. The implementation parallel performance is evaluated for three real systems of 309, 725 and 810 bars. The results for the test systems IEEE30 and IEEE118, and the three real systems used in the implementation parallel evaluation are also presented.

  17. A heuristic model for planning problem solution of reactive in electric power systems; Um modelo heuristico para solucao do problema de planejamento de reativos em sistemas de energia eletrica

    Energy Technology Data Exchange (ETDEWEB)

    Mantovani, Jose Roberto Sanches

    1995-02-01

    This work introduces a model to solve the planning problem of reactive in electric power systems. The proposed method uses mixed integer linear programming and is solved using implicit enumeration (binary search). The special heuristics to reduce candidates' initial set and to obtain discreet solutions are adopted. They were going accomplished two algorithm implementations, one sequential and other parallel. The implementation parallel uses an asynchronous programming model and is adjusted for distributed memory computer. Defined a bars candidates set for the new reactive sources allocation, the developed program supplies the location and the reactive sources magnitude that must be allocated in the system, considering safety and operation restrictions. The implementation parallel performance is evaluated for three real systems of 309, 725 and 810 bars. The results for the test systems IEEE30 and IEEE118, and the three real systems used in the implementation parallel evaluation are also presented.

  18. Combined Heuristic Attack Strategy on Complex Networks

    Directory of Open Access Journals (Sweden)

    Marek Šimon

    2017-01-01

    Full Text Available Usually, the existence of a complex network is considered an advantage feature and efforts are made to increase its robustness against an attack. However, there exist also harmful and/or malicious networks, from social ones like spreading hoax, corruption, phishing, extremist ideology, and terrorist support up to computer networks spreading computer viruses or DDoS attack software or even biological networks of carriers or transport centers spreading disease among the population. New attack strategy can be therefore used against malicious networks, as well as in a worst-case scenario test for robustness of a useful network. A common measure of robustness of networks is their disintegration level after removal of a fraction of nodes. This robustness can be calculated as a ratio of the number of nodes of the greatest remaining network component against the number of nodes in the original network. Our paper presents a combination of heuristics optimized for an attack on a complex network to achieve its greatest disintegration. Nodes are deleted sequentially based on a heuristic criterion. Efficiency of classical attack approaches is compared to the proposed approach on Barabási-Albert, scale-free with tunable power-law exponent, and Erdős-Rényi models of complex networks and on real-world networks. Our attack strategy results in a faster disintegration, which is counterbalanced by its slightly increased computational demands.

  19. Cultural heuristics in risk assessment of HIV/AIDS

    NARCIS (Netherlands)

    Bailey, A.; Hutter, I.

    2006-01-01

    Behaviour change models in HIV prevention tend to consider that risky sexual behaviours reflect risk assessments and that by changing risk assessments behaviour can be changed. Risk assessment is however culturally constructed. Individuals use heuristics or bounded cognitive devices derived from

  20. Heuristic Approach for Balancing Shift Schedules

    International Nuclear Information System (INIS)

    Kim, Dae Ho; Yun, Young Su; Lee, Yong Hee

    2005-01-01

    In this paper, a heuristic approach for balancing shift schedules is proposed. For the shift schedules, various constraints which have usually been considered in realworld industry are used, and the objective is to minimize the differences of the workloads in each workgroup. The constraints and objective function are implemented in the proposed heuristic approach. Using a simple instance, the efficiency of the proposed heuristic approach is proved

  1. How cognitive heuristics can explain social interactions in spatial movement.

    Science.gov (United States)

    Seitz, Michael J; Bode, Nikolai W F; Köster, Gerta

    2016-08-01

    The movement of pedestrian crowds is a paradigmatic example of collective motion. The precise nature of individual-level behaviours underlying crowd movements has been subject to a lively debate. Here, we propose that pedestrians follow simple heuristics rooted in cognitive psychology, such as 'stop if another step would lead to a collision' or 'follow the person in front'. In other words, our paradigm explicitly models individual-level behaviour as a series of discrete decisions. We show that our cognitive heuristics produce realistic emergent crowd phenomena, such as lane formation and queuing behaviour. Based on our results, we suggest that pedestrians follow different cognitive heuristics that are selected depending on the context. This differs from the widely used approach of capturing changes in behaviour via model parameters and leads to testable hypotheses on changes in crowd behaviour for different motivation levels. For example, we expect that rushed individuals more often evade to the side and thus display distinct emergent queue formations in front of a bottleneck. Our heuristics can be ranked according to the cognitive effort that is required to follow them. Therefore, our model establishes a direct link between behavioural responses and cognitive effort and thus facilitates a novel perspective on collective behaviour. © 2016 The Author(s).

  2. On Atomistic Models for Molecular Oxygen

    DEFF Research Database (Denmark)

    Javanainen, Matti; Vattulainen, Ilpo; Monticelli, Luca

    2017-01-01

    Molecular oxygen (O2) is key to all life on earth, as it is constantly cycled via photosynthesis and cellular respiration. Substantial scientific effort has been devoted to understanding every part of this cycle. Classical molecular dynamics (MD) simulations have been used to study some of the key...... processes involved in cellular respiration: O2 permeation through alveolar monolayers and cellular membranes, its binding to hemoglobin during transport in the bloodstream, as well as its transport along optimal pathways toward its reduction sites in proteins. Moreover, MD simulations can help interpret...

  3. The VSEPR model of molecular geometry

    CERN Document Server

    Gillespie, Ronald J

    2012-01-01

    Valence Shell Electron Pair Repulsion (VSEPR) theory is a simple technique for predicting the geometry of atomic centers in small molecules and molecular ions. This authoritative reference was written by Istvan Hartiggai and the developer of VSEPR theory, Ronald J. Gillespie. In addition to its value as a text for courses in molecular geometry and chemistry, it constitutes a classic reference for professionals.Starting with coverage of the broader aspects of VSEPR, this volume narrows its focus to a succinct survey of the methods of structural determination. Additional topics include the appli

  4. A single cognitive heuristic process meets the complexity of domain-specific moral heuristics.

    Science.gov (United States)

    Dubljević, Veljko; Racine, Eric

    2014-10-01

    The inherence heuristic (a) offers modest insights into the complex nature of both the is-ought tension in moral reasoning and moral reasoning per se, and (b) does not reflect the complexity of domain-specific moral heuristics. Formal and general in nature, we contextualize the process described as "inherence heuristic" in a web of domain-specific heuristics (e.g., agent specific; action specific; consequences specific).

  5. The Effectiveness of Local Culture-Based Mathematical Heuristic-KR Learning towards Enhancing Student's Creative Thinking Skill

    Science.gov (United States)

    Tandiseru, Selvi Rajuaty

    2015-01-01

    The problem in this research is the lack of creative thinking skills of students. One of the learning models that is expected to enhance student's creative thinking skill is the local culture-based mathematical heuristic-KR learning model (LC-BMHLM). Heuristic-KR is a learning model which was introduced by Krulik and Rudnick (1995) that is the…

  6. An Integrated Biochemistry Laboratory, Including Molecular Modeling

    Science.gov (United States)

    Hall, Adele J. Wolfson Mona L.; Branham, Thomas R.

    1996-11-01

    ) experience with methods of protein purification; (iii) incorporation of appropriate controls into experiments; (iv) use of basic statistics in data analysis; (v) writing papers and grant proposals in accepted scientific style; (vi) peer review; (vii) oral presentation of results and proposals; and (viii) introduction to molecular modeling. Figure 1 illustrates the modular nature of the lab curriculum. Elements from each of the exercises can be separated and treated as stand-alone exercises, or combined into short or long projects. We have been able to offer the opportunity to use sophisticated molecular modeling in the final module through funding from an NSF-ILI grant. However, many of the benefits of the research proposal can be achieved with other computer programs, or even by literature survey alone. Figure 1.Design of project-based biochemistry laboratory. Modules (projects, or portions of projects) are indicated as boxes. Each of these can be treated independently, or used as part of a larger project. Solid lines indicate some suggested paths from one module to the next. The skills and knowledge required for protein purification and design are developed in three units: (i) an introduction to critical assays needed to monitor degree of purification, including an evaluation of assay parameters; (ii) partial purification by ion-exchange techniques; and (iii) preparation of a grant proposal on protein design by mutagenesis. Brief descriptions of each of these units follow, with experimental details of each project at the end of this paper. Assays for Lysozyme Activity and Protein Concentration (4 weeks) The assays mastered during the first unit are a necessary tool for determining the purity of the enzyme during the second unit on purification by ion exchange. These assays allow an introduction to the concept of specific activity (units of enzyme activity per milligram of total protein) as a measure of purity. In this first sequence, students learn a turbidimetric assay

  7. Heuristic Scheduling Algorithm Oriented Dynamic Tasks for Imaging Satellites

    Directory of Open Access Journals (Sweden)

    Maocai Wang

    2014-01-01

    Full Text Available Imaging satellite scheduling is an NP-hard problem with many complex constraints. This paper researches the scheduling problem for dynamic tasks oriented to some emergency cases. After the dynamic properties of satellite scheduling were analyzed, the optimization model is proposed in this paper. Based on the model, two heuristic algorithms are proposed to solve the problem. The first heuristic algorithm arranges new tasks by inserting or deleting them, then inserting them repeatedly according to the priority from low to high, which is named IDI algorithm. The second one called ISDR adopts four steps: insert directly, insert by shifting, insert by deleting, and reinsert the tasks deleted. Moreover, two heuristic factors, congestion degree of a time window and the overlapping degree of a task, are employed to improve the algorithm’s performance. Finally, a case is given to test the algorithms. The results show that the IDI algorithm is better than ISDR from the running time point of view while ISDR algorithm with heuristic factors is more effective with regard to algorithm performance. Moreover, the results also show that our method has good performance for the larger size of the dynamic tasks in comparison with the other two methods.

  8. Conspicuous Waste and Representativeness Heuristic

    Directory of Open Access Journals (Sweden)

    Tatiana M. Shishkina

    2017-12-01

    Full Text Available The article deals with the similarities between conspicuous waste and representativeness heuristic. The conspicuous waste is analyzed according to the classic Veblen’ interpretation as a strategy to increase social status through conspicuous consumption and conspicuous leisure. In “The Theory of the Leisure Class” Veblen introduced two different types of utility – conspicuous and functional. The article focuses on the possible benefits of the analysis of conspicuous utility not only in terms of institutional economic theory, but also in terms of behavioral economics. To this end, the representativeness heuristics is considered, on the one hand, as a way to optimize the decision-making process, which allows to examine it in comparison with procedural rationality by Simon. On the other hand, it is also analyzed as cognitive bias within the Kahneman and Twersky’ approach. The article provides the analysis of the patterns in the deviations from the rational behavior strategy that could be observed in case of conspicuous waste both in modern market economies in the form of conspicuous consumption and in archaic economies in the form of gift-exchange. The article also focuses on the marketing strategies for luxury consumption’ advertisement. It highlights the impact of the symbolic capital (in Bourdieu’ interpretation on the social and symbolic payments that actors get from the act of conspicuous waste. This allows to perform a analysis of conspicuous consumption both as a rational way to get the particular kind of payments, and, at the same time, as a form of institutionalized cognitive bias.

  9. Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

    International Nuclear Information System (INIS)

    Gantchev, Tsvetan G.; van Lier, Johan E.; Hunting, Darel J.

    2005-01-01

    To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D 4h /D 2h -symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (χ), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ΔG 0 ) solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs

  10. Molecular modelling of a chemodosimeter for the selective detection ...

    Indian Academy of Sciences (India)

    Wintec

    Molecular modelling of a chemodosimeter for the selective detection of. As(III) ion in water. † ... high levels of arsenic cause severe skin diseases in- cluding skin cancer ..... Special Attention to Groundwater in SE Asia (eds) D. Chakraborti, A ...

  11. Cooperative heuristic multi-agent planning

    NARCIS (Netherlands)

    De Weerdt, M.M.; Tonino, J.F.M.; Witteveen, C.

    2001-01-01

    In this paper we will use the framework to study cooperative heuristic multi-agent planning. During the construction of their plans, the agents use a heuristic function inspired by the FF planner (l3l). At any time in the process of planning the agents may exchange available resources, or they may

  12. "A Heuristic for Visual Thinking in History"

    Science.gov (United States)

    Staley, David J.

    2007-01-01

    This article details a heuristic history teachers can use in assigning and evaluating multimedia projects in history. To use this heuristic successfully, requires more than simply following the steps in the list or stages in a recipe: in many ways, it requires a reorientation in what it means to think like an historian. This article, as much as…

  13. Effective Heuristics for New Venture Formation

    NARCIS (Netherlands)

    Kraaijenbrink, Jeroen

    2010-01-01

    Entrepreneurs are often under time pressure and may only have a short window of opportunity to launch their new venture. This means they often have no time for rational analytical decisions and rather rely on heuristics. Past research on entrepreneurial heuristics has primarily focused on predictive

  14. Religion, Heuristics, and Intergenerational Risk Management

    OpenAIRE

    Rupert Read; Nassim Nicholas Taleb

    2014-01-01

    Religions come with risk-​managing interdicts and heuristics, and they carry such interdicts and heuristics across generations. We remark on such facets of religion in relation to a propensity among some decision scientists and others to regard practices that they cannot understand as being irrational, biased, and so on.

  15. Optimal Control of Complex Systems Based on Improved Dual Heuristic Dynamic Programming Algorithm

    Directory of Open Access Journals (Sweden)

    Hui Li

    2017-01-01

    Full Text Available When applied to solving the data modeling and optimal control problems of complex systems, the dual heuristic dynamic programming (DHP technique, which is based on the BP neural network algorithm (BP-DHP, has difficulty in prediction accuracy, slow convergence speed, poor stability, and so forth. In this paper, a dual DHP technique based on Extreme Learning Machine (ELM algorithm (ELM-DHP was proposed. Through constructing three kinds of network structures, the paper gives the detailed realization process of the DHP technique in the ELM. The controller designed upon the ELM-DHP algorithm controlled a molecular distillation system with complex features, such as multivariability, strong coupling, and nonlinearity. Finally, the effectiveness of the algorithm is verified by the simulation that compares DHP and HDP algorithms based on ELM and BP neural network. The algorithm can also be applied to solve the data modeling and optimal control problems of similar complex systems.

  16. Constructing Molecular Models with Low-Cost Toy Beads

    Science.gov (United States)

    Ng, Pun-hon; Wong, Siu-ling; Mak, Se-yuen

    2012-01-01

    In teaching the science of the nano world, ball-and-stick molecular models are frequently used as 3D representations of molecules. Unlike a chemical formula, a molecular model allows us to visualise the 3D shape of the molecule and the relative positions of its atoms, the bonds between atoms and why a pair of mirror isomers with the same atoms,…

  17. Heuristics Applied in the Development of Advanced Space Mission Concepts

    Science.gov (United States)

    Nilsen, Erik N.

    1998-01-01

    Advanced mission studies are the first step in determining the feasibility of a given space exploration concept. A space scientist develops a science goal in the exploration of space. This may be a new observation method, a new instrument or a mission concept to explore a solar system body. In order to determine the feasibility of a deep space mission, a concept study is convened to determine the technology needs and estimated cost of performing that mission. Heuristics are one method of defining viable mission and systems architectures that can be assessed for technology readiness and cost. Developing a viable architecture depends to a large extent upon extending the existing body of knowledge, and applying it in new and novel ways. These heuristics have evolved over time to include methods for estimating technical complexity, technology development, cost modeling and mission risk in the unique context of deep space missions. This paper examines the processes involved in performing these advanced concepts studies, and analyzes the application of heuristics in the development of an advanced in-situ planetary mission. The Venus Surface Sample Return mission study provides a context for the examination of the heuristics applied in the development of the mission and systems architecture. This study is illustrative of the effort involved in the initial assessment of an advance mission concept, and the knowledge and tools that are applied.

  18. Heuristics for Relevancy Ranking of Earth Dataset Search Results

    Science.gov (United States)

    Lynnes, Christopher; Quinn, Patrick; Norton, James

    2016-01-01

    As the Variety of Earth science datasets increases, science researchers find it more challenging to discover and select the datasets that best fit their needs. The most common way of search providers to address this problem is to rank the datasets returned for a query by their likely relevance to the user. Large web page search engines typically use text matching supplemented with reverse link counts, semantic annotations and user intent modeling. However, this produces uneven results when applied to dataset metadata records simply externalized as a web page. Fortunately, data and search provides have decades of experience in serving data user communities, allowing them to form heuristics that leverage the structure in the metadata together with knowledge about the user community. Some of these heuristics include specific ways of matching the user input to the essential measurements in the dataset and determining overlaps of time range and spatial areas. Heuristics based on the novelty of the datasets can prioritize later, better versions of data over similar predecessors. And knowledge of how different user types and communities use data can be brought to bear in cases where characteristics of the user (discipline, expertise) or their intent (applications, research) can be divined. The Earth Observing System Data and Information System has begun implementing some of these heuristics in the relevancy algorithm of its Common Metadata Repository search engine.

  19. Comparison of Heuristics for Inhibitory Rule Optimization

    KAUST Repository

    Alsolami, Fawaz; Chikalov, Igor; Moshkov, Mikhail

    2014-01-01

    Friedman test with Nemenyi post-hoc are used to compare the greedy algorithms statistically against each other for length and coverage. The experiments are carried out on real datasets from UCI Machine Learning Repository. For leading heuristics, the constructed rules are compared with optimal ones obtained based on dynamic programming approach. The results seem to be promising for the best heuristics: the average relative difference between length (coverage) of constructed and optimal rules is at most 2.27% (7%, respectively). Furthermore, the quality of classifiers based on sets of inhibitory rules constructed by the considered heuristics are compared against each other, and the results show that the three best heuristics from the point of view classification accuracy coincides with the three well-performed heuristics from the point of view of rule length minimization.

  20. Decision Environment and Heuristics in Individual and Collective Hypothesis Generation

    Science.gov (United States)

    2017-11-01

    inferences. Topics in Cognitive Sciences, 1, 107-143. Gigerenzer, G., & Gaissmaier, W. (2011). Heuristic decision making. Annual Review of Psychology ...62, 451-482. Gigerenzer, G., & Goldstein , D. G. (1996). Reasoning the fast and frugal way: models of bounded rationality. Psychological Review...Experimental Psychology : Learning, Memory, and Cognition , 15(6), 1166. Pachur, T., & Marinello, G. (2013). Expert intuitions: How to model the

  1. Heuristic approach to train rescheduling

    Directory of Open Access Journals (Sweden)

    Mladenović Snežana

    2007-01-01

    Full Text Available Starting from the defined network topology and the timetable assigned beforehand, the paper considers a train rescheduling in respond to disturbances that have occurred. Assuming that the train trips are jobs, which require the elements of infrastructure - resources, it was done by the mapping of the initial problem into a special case of job shop scheduling problem. In order to solve the given problem, a constraint programming approach has been used. A support to fast finding "enough good" schedules is offered by original separation, bound and search heuristic algorithms. In addition, to improve the time performance, instead of the actual objective function with a large domain, a surrogate objective function is used with a smaller domain, if there is such. .

  2. Molecular Models of Genetic and Organismic Structures

    CERN Document Server

    Baianu, I C

    2004-01-01

    In recent studies we showed that the earlier relational theories of organismic sets (Rashevsky,1967), Metabolic-Replication (M,R)-systems (Rosen,1958)and molecular sets (Bartholomay,1968) share a joint foundation that can be studied within a unified categorical framework of functional organismic structures (Baianu,1980. This is possible because all relational theories have a biomolecular basis, that is, complex structures such as genomes, cells,organs and biological organisms are mathematically represented in terms of biomolecular properties and entities,(that are often implicit in their representation axioms. The definition of organismic sets, for example, requires that certain essential quantities be determined from experiment: these are specified by special sets of values of general observables that are derived from physicochemical measurements(Baianu,1970; Baianu,1980; Baianu et al, 2004a.)Such observables are context-dependent and lead directly to natural transformations in categories and Topoi, that are...

  3. THE HEURISTIC FUNCTION OF SPORT

    Directory of Open Access Journals (Sweden)

    Adam Petrović

    2012-09-01

    Full Text Available Being a significant area of human activity, sport has multiple functions. One of the more important functions of sport, especially top sport, is the inventive heuristic function. Creative work, being a process of creating new values, represents a significant possibility for advancement of sport. This paper aims at pointing at the various dimensions of human creative work, at the creative work which can be seen in sport (in a narrow sense and at the scientific and practical areas which borderline sport. The method of theoretical analysis of different approaches to the phenomenon of creative work , both in general and in sport, was applied in this paper. This area can be systematized according to various criterion : the level of creative work, different fields where it appears, the subjects of creative work - creators etc. Case analysis shows that the field of creative work in sport is widening and deepening constantly. There are different levels of creativity not only in the system of training and competition, but in a wider social context of sport as well. As a process of human spirit and mind the creative work belongs not just to athletes and coaches, but also to all the people and social groups who's creative power manifests itself in sport. The classification of creative work in sport according to various criterion allows for heuristic function of sport to be explained comprehensively and to create an image how do the sparks of human spirit improve the micro cosmos of sport. A thorough classification of creative work in sport allows for a detailed analysis of all the elements of creative work and each of it’s area in sport. In this way the progress in sport , as a consequence of innovations in both competitions and athletes’ training and of everything that goes with those activities, can be guided into the needed direction more easily as well as studied and applied.

  4. Diamond-like nanoparticles influence on flavonoids transport: molecular modelling

    Science.gov (United States)

    Plastun, Inna L.; Agandeeva, Ksenia E.; Bokarev, Andrey N.; Zenkin, Nikita S.

    2017-03-01

    Intermolecular interaction of diamond-like nanoparticles and flavonoids is investigated by numerical simulation. Using molecular modelling by the density functional theory method, we analyze hydrogen bonds formation and their influence on IR - spectra and structure of molecular complex which is formed due to interaction between flavonoids and nanodiamonds surrounded with carboxylic groups. Enriched adamantane (1,3,5,7 - adamantanetetracarboxylic acid) is used as an example of diamond-like nanoparticles. Intermolecular forces and structure of hydrogen bonds are investigated. IR - spectra and structure parameters of quercetin - adamantanetetracarboxylic acid molecular complex are obtained by numerical simulation using the Gaussian software complex. Received data coincide well with experimental results. Intermolecular interactions and hydrogen bonding structure in the obtained molecular complex are examined. Possibilities of flavonoids interaction with DNA at the molecular level are also considered.

  5. Agent-Based Modeling in Molecular Systems Biology.

    Science.gov (United States)

    Soheilypour, Mohammad; Mofrad, Mohammad R K

    2018-06-08

    Molecular systems orchestrating the biology of the cell typically involve a complex web of interactions among various components and span a vast range of spatial and temporal scales. Computational methods have advanced our understanding of the behavior of molecular systems by enabling us to test assumptions and hypotheses, explore the effect of different parameters on the outcome, and eventually guide experiments. While several different mathematical and computational methods are developed to study molecular systems at different spatiotemporal scales, there is still a need for methods that bridge the gap between spatially-detailed and computationally-efficient approaches. In this review, we summarize the capabilities of agent-based modeling (ABM) as an emerging molecular systems biology technique that provides researchers with a new tool in exploring the dynamics of molecular systems/pathways in health and disease. © 2018 WILEY Periodicals, Inc.

  6. A Computational Investigation of Heuristic Algorithms for 2-Edge-Connectivity Augmentation

    DEFF Research Database (Denmark)

    Bang-Jensen, Jørgen; Chiarandini, Marco; Morling, Peter

    2010-01-01

    an equivalent set covering   formulation.  The results indicate that exact solutions by means of a   basic integer programming model can be obtained in reasonably short   time even on networks with 800 vertices and around 287,000   edges. Alternatively, an advanced heuristic algorithm based on   subgradient...... programming, simple construction heuristics and   metaheuristics. As part of the design of heuristics, we consider   different neighborhood structures for local search, among which is a very   large scale neighborhood. In all cases, we exploit approaches through   the graph formulation as well as through...

  7. Testing the molecular clock using mechanistic models of fossil preservation and molecular evolution.

    Science.gov (United States)

    Warnock, Rachel C M; Yang, Ziheng; Donoghue, Philip C J

    2017-06-28

    Molecular sequence data provide information about relative times only, and fossil-based age constraints are the ultimate source of information about absolute times in molecular clock dating analyses. Thus, fossil calibrations are critical to molecular clock dating, but competing methods are difficult to evaluate empirically because the true evolutionary time scale is never known. Here, we combine mechanistic models of fossil preservation and sequence evolution in simulations to evaluate different approaches to constructing fossil calibrations and their impact on Bayesian molecular clock dating, and the relative impact of fossil versus molecular sampling. We show that divergence time estimation is impacted by the model of fossil preservation, sampling intensity and tree shape. The addition of sequence data may improve molecular clock estimates, but accuracy and precision is dominated by the quality of the fossil calibrations. Posterior means and medians are poor representatives of true divergence times; posterior intervals provide a much more accurate estimate of divergence times, though they may be wide and often do not have high coverage probability. Our results highlight the importance of increased fossil sampling and improved statistical approaches to generating calibrations, which should incorporate the non-uniform nature of ecological and temporal fossil species distributions. © 2017 The Authors.

  8. Molecular Dynamics Simulations of Kinetic Models for Chiral Dominance in Soft Condensed Matter

    DEFF Research Database (Denmark)

    Toxvaerd, Søren

    2001-01-01

    Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality......Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality...

  9. Automatic Generation of Heuristics for Scheduling

    Science.gov (United States)

    Morris, Robert A.; Bresina, John L.; Rodgers, Stuart M.

    1997-01-01

    This paper presents a technique, called GenH, that automatically generates search heuristics for scheduling problems. The impetus for developing this technique is the growing consensus that heuristics encode advice that is, at best, useful in solving most, or typical, problem instances, and, at worst, useful in solving only a narrowly defined set of instances. In either case, heuristic problem solvers, to be broadly applicable, should have a means of automatically adjusting to the idiosyncrasies of each problem instance. GenH generates a search heuristic for a given problem instance by hill-climbing in the space of possible multi-attribute heuristics, where the evaluation of a candidate heuristic is based on the quality of the solution found under its guidance. We present empirical results obtained by applying GenH to the real world problem of telescope observation scheduling. These results demonstrate that GenH is a simple and effective way of improving the performance of an heuristic scheduler.

  10. Comparison of Heuristics for Inhibitory Rule Optimization

    KAUST Repository

    Alsolami, Fawaz

    2014-09-13

    Knowledge representation and extraction are very important tasks in data mining. In this work, we proposed a variety of rule-based greedy algorithms that able to obtain knowledge contained in a given dataset as a series of inhibitory rules containing an expression “attribute ≠ value” on the right-hand side. The main goal of this paper is to determine based on rule characteristics, rule length and coverage, whether the proposed rule heuristics are statistically significantly different or not; if so, we aim to identify the best performing rule heuristics for minimization of rule length and maximization of rule coverage. Friedman test with Nemenyi post-hoc are used to compare the greedy algorithms statistically against each other for length and coverage. The experiments are carried out on real datasets from UCI Machine Learning Repository. For leading heuristics, the constructed rules are compared with optimal ones obtained based on dynamic programming approach. The results seem to be promising for the best heuristics: the average relative difference between length (coverage) of constructed and optimal rules is at most 2.27% (7%, respectively). Furthermore, the quality of classifiers based on sets of inhibitory rules constructed by the considered heuristics are compared against each other, and the results show that the three best heuristics from the point of view classification accuracy coincides with the three well-performed heuristics from the point of view of rule length minimization.

  11. A comparative study of the A* heuristic search algorithm used to solve efficiently a puzzle game

    Science.gov (United States)

    Iordan, A. E.

    2018-01-01

    The puzzle game presented in this paper consists in polyhedra (prisms, pyramids or pyramidal frustums) which can be moved using the free available spaces. The problem requires to be found the minimum number of movements in order the game reaches to a goal configuration starting from an initial configuration. Because the problem is enough complex, the principal difficulty in solving it is given by dimension of search space, that leads to necessity of a heuristic search. The improving of the search method consists into determination of a strong estimation by the heuristic function which will guide the search process to the most promising side of the search tree. The comparative study is realized among Manhattan heuristic and the Hamming heuristic using A* search algorithm implemented in Java. This paper also presents the necessary stages in object oriented development of a software used to solve efficiently this puzzle game. The modelling of the software is achieved through specific UML diagrams representing the phases of analysis, design and implementation, the system thus being described in a clear and practical manner. With the purpose to confirm the theoretical results which demonstrates that Manhattan heuristic is more efficient was used space complexity criterion. The space complexity was measured by the number of generated nodes from the search tree, by the number of the expanded nodes and by the effective branching factor. From the experimental results obtained by using the Manhattan heuristic, improvements were observed regarding space complexity of A* algorithm versus Hamming heuristic.

  12. Sequence-based heuristics for faster annotation of non-coding RNA families.

    Science.gov (United States)

    Weinberg, Zasha; Ruzzo, Walter L

    2006-01-01

    Non-coding RNAs (ncRNAs) are functional RNA molecules that do not code for proteins. Covariance Models (CMs) are a useful statistical tool to find new members of an ncRNA gene family in a large genome database, using both sequence and, importantly, RNA secondary structure information. Unfortunately, CM searches are extremely slow. Previously, we created rigorous filters, which provably sacrifice none of a CM's accuracy, while making searches significantly faster for virtually all ncRNA families. However, these rigorous filters make searches slower than heuristics could be. In this paper we introduce profile HMM-based heuristic filters. We show that their accuracy is usually superior to heuristics based on BLAST. Moreover, we compared our heuristics with those used in tRNAscan-SE, whose heuristics incorporate a significant amount of work specific to tRNAs, where our heuristics are generic to any ncRNA. Performance was roughly comparable, so we expect that our heuristics provide a high-quality solution that--unlike family-specific solutions--can scale to hundreds of ncRNA families. The source code is available under GNU Public License at the supplementary web site.

  13. Modeling of ultrafast THz interactions in molecular crystals

    DEFF Research Database (Denmark)

    Pedersen, Pernille Klarskov; Clark, Stewart J.; Jepsen, Peter Uhd

    2014-01-01

    In this paper we present a numerical study of terahertz pulses interacting with crystals of cesium iodide. We model the molecular dynamics of the cesium iodide crystals with the Density Functional Theory software CASTEP, where ultrafast terahertz pulses are implemented to the CASTEP software...... to interact with molecular crystals. We investigate the molecular dynamics of cesium iodide crystals when interacting with realistic terahertz pulses of field strengths from 0 to 50 MV/cm. We find nonlinearities in the response of the CsI crystals at field strengths higher than 10 MV/cm....

  14. Two-Dimensional Model of Scrolled Packings of Molecular Nanoribbons

    Science.gov (United States)

    Savin, A. V.; Mazo, M. A.

    2018-04-01

    A simplified model of the in-plane molecular chain, allowing the description of folded and scrolled packings of molecular nanoribbons of different structures, is proposed. Using this model, possible steady states of single-layer nanoribbons scrolls of graphene, graphane, fluorographene, and fluorographane (graphene hydrogenated on the one side and fluorinated on the other side) are obtained. Their stability is demonstrated and their energy is calculated as a function of the nanoribbon length. It is shown that the scrolled packing is the most energetically favorable nanoribbon conformation at long lengths. The existences of scrolled packings for fluorographene nanoribbons and the existence of two different scroll types corresponding to left- and right-hand Archimedean spirals for fluorographane nanoribbons in the chain model are shown for the first time. The simplicity of the proposed model makes it possible to consider the dynamics of scrolls of rather long molecular nanoribbons at long enough time intervals.

  15. Molecular models for DNA damaged by photoreaction

    International Nuclear Information System (INIS)

    Pearlman, D.A.; Holbrook, S.R.; Pirkle, D.H.; Kim, S.H.

    1985-01-01

    Structural models of a DNA molecule containing a radiation-induced psoralen cross-link and of a DNA containing a thymine photodimer were constructed by applying energy-minimization techniques and model-building procedures to data from x-ray crystallographic studies. The helical axes of the models show substantial kinking and unwinding at the sites of the damage, which may have long-range as well as local effects arising from the concomitant changes in the supercoiling and overall structure of the DNA. The damaged areas may also serve as recognition sites for repair enzymes. These results should help in understanding the biologic effects of radiation-induced damage on cells

  16. Toluene model for molecular dynamics simulations in the ranges 298

    NARCIS (Netherlands)

    Fioroni, M.; Vogt, D.

    2004-01-01

    An all-atom model for toluene is presented in the framework of classical molecular dynamics (MD). The model has been parametrized under the GROMOS96 force field to reproduce the physicochemical properties of the neat liquid. Four new atom types have been introduced, distinguishing between carbons

  17. Thermodynamic Models from Fluctuation Solution Theory Analysis of Molecular Simulations

    DEFF Research Database (Denmark)

    Christensen, Steen; Peters, Günther H.j.; Hansen, Flemming Yssing

    2007-01-01

    Fluctuation solution theory (FST) is employed to analyze results of molecular dynamics (MD) simulations of liquid mixtures. The objective is to generate parameters for macroscopic GE-models, here the modified Margules model. We present a strategy for choosing the number of parameters included...

  18. Molecular modeling of nucleic Acid structure: electrostatics and solvation.

    Science.gov (United States)

    Bergonzo, Christina; Galindo-Murillo, Rodrigo; Cheatham, Thomas E

    2014-12-19

    This unit presents an overview of computer simulation techniques as applied to nucleic acid systems, ranging from simple in vacuo molecular modeling techniques to more complete all-atom molecular dynamics treatments that include an explicit representation of the environment. The third in a series of four units, this unit focuses on critical issues in solvation and the treatment of electrostatics. UNITS 7.5 & 7.8 introduced the modeling of nucleic acid structure at the molecular level. This included a discussion of how to generate an initial model, how to evaluate the utility or reliability of a given model, and ultimately how to manipulate this model to better understand its structure, dynamics, and interactions. Subject to an appropriate representation of the energy, such as a specifically parameterized empirical force field, the techniques of minimization and Monte Carlo simulation, as well as molecular dynamics (MD) methods, were introduced as a way of sampling conformational space for a better understanding of the relevance of a given model. This discussion highlighted the major limitations with modeling in general. When sampling conformational space effectively, difficult issues are encountered, such as multiple minima or conformational sampling problems, and accurately representing the underlying energy of interaction. In order to provide a realistic model of the underlying energetics for nucleic acids in their native environments, it is crucial to include some representation of solvation (by water) and also to properly treat the electrostatic interactions. These subjects are discussed in detail in this unit. Copyright © 2014 John Wiley & Sons, Inc.

  19. Corn Storage Protein - A Molecular Genetic Model

    Energy Technology Data Exchange (ETDEWEB)

    Messing, Joachim [Rutgers Univ., Piscataway, NJ (United States)

    2013-05-31

    Corn is the highest yielding crop on earth and probably the most valuable agricultural product of the United States. Because it converts sun energy through photosynthesis into starch and proteins, we addressed energy savings by focusing on protein quality. People and animals require essential amino acids derived from the digestion of proteins. If proteins are relatively low in certain essential amino acids, the crop becomes nutritionally defective and has to be supplemented. Such deficiency affects meat and fish production and countries where corn is a staple. Because corn seed proteins have relatively low levels of lysine and methionine, a diet has to be supplemented with soybeans for the missing lysine and with chemically synthesized methionine. We therefore have studied genes expressed during maize seed development and their chromosomal organization. A critical technical requirement for the understanding of the molecular structure of genes and their positional information was DNA sequencing. Because of the length of sequences, DNA sequencing methods themselves were insufficient for this type of analysis. We therefore developed the so-called “DNA shotgun sequencing” strategy, where overlapping DNA fragments were sequenced in parallel and used to reconstruct large DNA molecules via overlaps. Our publications became the most frequently cited ones during the decade of 1981-1990 and former Associate Director of Science for the Office of Basic Energy Sciences Patricia M. Dehmer presented our work as one of the great successes of this program. A major component of the sequencing strategy was the development of bacterial strains and vectors, which were also used to develop the first biotechnology crops. These crops possessed new traits thanks to the expression of foreign genes in plants. To enable such expression, chimeric genes had to be constructed using our materials and methods by the industry. Because we made our materials and methods freely available to

  20. Molecular modeling: An open invitation for applied mathematics

    Science.gov (United States)

    Mezey, Paul G.

    2013-10-01

    Molecular modeling methods provide a very wide range of challenges for innovative mathematical and computational techniques, where often high dimensionality, large sets of data, and complicated interrelations imply a multitude of iterative approximations. The physical and chemical basis of these methodologies involves quantum mechanics with several non-intuitive aspects, where classical interpretation and classical analogies are often misleading or outright wrong. Hence, instead of the everyday, common sense approaches which work so well in engineering, in molecular modeling one often needs to rely on rather abstract mathematical constraints and conditions, again emphasizing the high level of reliance on applied mathematics. Yet, the interdisciplinary aspects of the field of molecular modeling also generates some inertia and perhaps too conservative reliance on tried and tested methodologies, that is at least partially caused by the less than up-to-date involvement in the newest developments in applied mathematics. It is expected that as more applied mathematicians take up the challenge of employing the latest advances of their field in molecular modeling, important breakthroughs may follow. In this presentation some of the current challenges of molecular modeling are discussed.

  1. Heuristic procedures for transmission planning in competitive electricity markets

    International Nuclear Information System (INIS)

    Lu, Wene; Bompard, Ettore; Napoli, Roberto; Jiang, Xiuchen

    2007-01-01

    The network structure of the power system, in an electricity market under the pool model, may have severe impacts on market performance, reducing market efficiency considerably, especially when producers bid strategically. In this context network re-enforcement plays a major role and proper strategies of transmission planning need to be devised. This paper presents, for pool-model electricity markets, two heuristic procedures to select the most effective subset of lines that would reduce the impacts on the market, from a set of predefined candidate lines and within the allowed budget for network expansion. A set of indices that account for the economic impacts of the re-enforcing of the candidate lines, both in terms of construction cost and market efficiency, are proposed and used as sensitivity indices in the heuristic procedure. The proposed methods are applied and compared with reference to an 18-bus test system. (author)

  2. The Effect of Incentive Structure on Heuristic Decision Making: The Proportion Heuristic

    OpenAIRE

    Robert Oxoby

    2007-01-01

    When making judgments, individuals often utilize heuristics to interpret information. We report on a series of experiments designed to test the ways in which incentive mechanisms influence the use of a particular heuristic in decision-making. Specifically, we demonstrate how information regarding the number of available practice problems influences the behaviors of individuals preparing for an exam (the proportion heuristic). More importantly the extent to which this information influences be...

  3. A Meta-Heuristic Load Balancer for Cloud Computing Systems

    OpenAIRE

    Sliwko, L.; Getov, Vladimir

    2015-01-01

    This paper introduces a strategy to allocate services on a cloud system without overloading the nodes and maintaining the system stability with minimum cost. We specify an abstract model of cloud resources utilization, including multiple types of resources as well as considerations for the service migration costs. A prototype meta-heuristic load balancer is demonstrated and experimental results are presented and discussed. We also propose a novel genetic algorithm, where population is seeded ...

  4. Capturing intracellular pH dynamics by coupling its molecular mechanisms within a fully tractable mathematical model.

    Directory of Open Access Journals (Sweden)

    Yann Bouret

    Full Text Available We describe the construction of a fully tractable mathematical model for intracellular pH. This work is based on coupling the kinetic equations depicting the molecular mechanisms for pumps, transporters and chemical reactions, which determine this parameter in eukaryotic cells. Thus, our system also calculates the membrane potential and the cytosolic ionic composition. Such a model required the development of a novel algebraic method that couples differential equations for slow relaxation processes to steady-state equations for fast chemical reactions. Compared to classical heuristic approaches based on fitted curves and ad hoc constants, this yields significant improvements. This model is mathematically self-consistent and allows for the first time to establish analytical solutions for steady-state pH and a reduced differential equation for pH regulation. Because of its modular structure, it can integrate any additional mechanism that will directly or indirectly affect pH. In addition, it provides mathematical clarifications for widely observed biological phenomena such as overshooting in regulatory loops. Finally, instead of including a limited set of experimental results to fit our model, we show examples of numerical calculations that are extremely consistent with the wide body of intracellular pH experimental measurements gathered by different groups in many different cellular systems.

  5. A fermionic molecular dynamics technique to model nuclear matter

    International Nuclear Information System (INIS)

    Vantournhout, K.; Jachowicz, N.; Ryckebusch, J.

    2009-01-01

    Full text: At sub-nuclear densities of about 10 14 g/cm 3 , nuclear matter arranges itself in a variety of complex shapes. This can be the case in the crust of neutron stars and in core-collapse supernovae. These slab like and rod like structures, designated as nuclear pasta, have been modelled with classical molecular dynamics techniques. We present a technique, based on fermionic molecular dynamics, to model nuclear matter at sub-nuclear densities in a semi classical framework. The dynamical evolution of an antisymmetric ground state is described making the assumption of periodic boundary conditions. Adding the concepts of antisymmetry, spin and probability distributions to classical molecular dynamics, brings the dynamical description of nuclear matter to a quantum mechanical level. Applications of this model vary from investigation of macroscopic observables and the equation of state to the study of fundamental interactions on the microscopic structure of the matter. (author)

  6. The emerging role of cloud computing in molecular modelling.

    Science.gov (United States)

    Ebejer, Jean-Paul; Fulle, Simone; Morris, Garrett M; Finn, Paul W

    2013-07-01

    There is a growing recognition of the importance of cloud computing for large-scale and data-intensive applications. The distinguishing features of cloud computing and their relationship to other distributed computing paradigms are described, as are the strengths and weaknesses of the approach. We review the use made to date of cloud computing for molecular modelling projects and the availability of front ends for molecular modelling applications. Although the use of cloud computing technologies for molecular modelling is still in its infancy, we demonstrate its potential by presenting several case studies. Rapid growth can be expected as more applications become available and costs continue to fall; cloud computing can make a major contribution not just in terms of the availability of on-demand computing power, but could also spur innovation in the development of novel approaches that utilize that capacity in more effective ways. Copyright © 2013 Elsevier Inc. All rights reserved.

  7. Heuristic attacks against graphical password generators

    CSIR Research Space (South Africa)

    Peach, S

    2010-05-01

    Full Text Available In this paper the authors explore heuristic attacks against graphical password generators. A new trend is emerging to use user clickable pictures to generate passwords. This technique of authentication can be successfully used for - for example...

  8. A Direct Heuristic Algorithm for Linear Programming

    Indian Academy of Sciences (India)

    Abstract. An (3) mathematically non-iterative heuristic procedure that needs no artificial variable is presented for solving linear programming problems. An optimality test is included. Numerical experiments depict the utility/scope of such a procedure.

  9. A MILP-based heuristic for a commercial train timetabling problem

    OpenAIRE

    Gestrelius, Sara; Aronsson, Martin; Peterson, Anders

    2017-01-01

    Using mathematical methods to support the yearly timetable planning process has many advantages. Unfortunately, the train timetabling problem for large geographical areas and many trains is intractable for optimization models alone. In this paper, we therefore present a MILP-based heuristic that has been designed to generate good-enough timetables for large geographical areas and many trains. In the incremental fix and release heuristic (IFRH), trains are added to the timetable in batches. Fo...

  10. Establishing usability heuristics for heuristics evaluation in a specific domain: Is there a consensus?

    Science.gov (United States)

    Hermawati, Setia; Lawson, Glyn

    2016-09-01

    Heuristics evaluation is frequently employed to evaluate usability. While general heuristics are suitable to evaluate most user interfaces, there is still a need to establish heuristics for specific domains to ensure that their specific usability issues are identified. This paper presents a comprehensive review of 70 studies related to usability heuristics for specific domains. The aim of this paper is to review the processes that were applied to establish heuristics in specific domains and identify gaps in order to provide recommendations for future research and area of improvements. The most urgent issue found is the deficiency of validation effort following heuristics proposition and the lack of robustness and rigour of validation method adopted. Whether domain specific heuristics perform better or worse than general ones is inconclusive due to lack of validation quality and clarity on how to assess the effectiveness of heuristics for specific domains. The lack of validation quality also affects effort in improving existing heuristics for specific domain as their weaknesses are not addressed. Copyright © 2016 Elsevier Ltd. All rights reserved.

  11. RELAXATION HEURISTICS FOR THE SET COVERING PROBLEM

    OpenAIRE

    Umetani, Shunji; Yagiura, Mutsunori; 柳浦, 睦憲

    2007-01-01

    The set covering problem (SCP) is one of representative combinatorial optimization problems, which has many practical applications. The continuous development of mathematical programming has derived a number of impressive heuristic algorithms as well as exact branch-and-bound algorithms, which can solve huge SCP instances of bus, railway and airline crew scheduling problems. We survey heuristic algorithms for SCP focusing mainly on contributions of mathematical programming techniques to heuri...

  12. Models and algorithms for biomolecules and molecular networks

    CERN Document Server

    DasGupta, Bhaskar

    2016-01-01

    By providing expositions to modeling principles, theories, computational solutions, and open problems, this reference presents a full scope on relevant biological phenomena, modeling frameworks, technical challenges, and algorithms. * Up-to-date developments of structures of biomolecules, systems biology, advanced models, and algorithms * Sampling techniques for estimating evolutionary rates and generating molecular structures * Accurate computation of probability landscape of stochastic networks, solving discrete chemical master equations * End-of-chapter exercises

  13. Social heuristics shape intuitive cooperation.

    Science.gov (United States)

    Rand, David G; Peysakhovich, Alexander; Kraft-Todd, Gordon T; Newman, George E; Wurzbacher, Owen; Nowak, Martin A; Greene, Joshua D

    2014-04-22

    Cooperation is central to human societies. Yet relatively little is known about the cognitive underpinnings of cooperative decision making. Does cooperation require deliberate self-restraint? Or is spontaneous prosociality reined in by calculating self-interest? Here we present a theory of why (and for whom) intuition favors cooperation: cooperation is typically advantageous in everyday life, leading to the formation of generalized cooperative intuitions. Deliberation, by contrast, adjusts behaviour towards the optimum for a given situation. Thus, in one-shot anonymous interactions where selfishness is optimal, intuitive responses tend to be more cooperative than deliberative responses. We test this 'social heuristics hypothesis' by aggregating across every cooperation experiment using time pressure that we conducted over a 2-year period (15 studies and 6,910 decisions), as well as performing a novel time pressure experiment. Doing so demonstrates a positive average effect of time pressure on cooperation. We also find substantial variation in this effect, and show that this variation is partly explained by previous experience with one-shot lab experiments.

  14. Molecular Modeling of Prion Transmission to Humans

    Directory of Open Access Journals (Sweden)

    Etienne Levavasseur

    2014-10-01

    Full Text Available Using different prion strains, such as the variant Creutzfeldt-Jakob disease agent and the atypical bovine spongiform encephalopathy agents, and using transgenic mice expressing human or bovine prion protein, we assessed the reliability of protein misfolding cyclic amplification (PMCA to model interspecies and genetic barriers to prion transmission. We compared our PMCA results with in vivo transmission data characterized by attack rates, i.e., the percentage of inoculated mice that developed the disease. Using 19 seed/substrate combinations, we observed that a significant PMCA amplification was only obtained when the mouse line used as substrate is susceptible to the corresponding strain. Our results suggest that PMCA provides a useful tool to study genetic barriers to transmission and to study the zoonotic potential of emerging prion strains.

  15. Heuristic thinking makes a chemist smart.

    Science.gov (United States)

    Graulich, Nicole; Hopf, Henning; Schreiner, Peter R

    2010-05-01

    We focus on the virtually neglected use of heuristic principles in understanding and teaching of organic chemistry. As human thinking is not comparable to computer systems employing factual knowledge and algorithms--people rarely make decisions through careful considerations of every possible event and its probability, risks or usefulness--research in science and teaching must include psychological aspects of the human decision making processes. Intuitive analogical and associative reasoning and the ability to categorize unexpected findings typically demonstrated by experienced chemists should be made accessible to young learners through heuristic concepts. The psychology of cognition defines heuristics as strategies that guide human problem-solving and deciding procedures, for example with patterns, analogies, or prototypes. Since research in the field of artificial intelligence and current studies in the psychology of cognition have provided evidence for the usefulness of heuristics in discovery, the status of heuristics has grown into something useful and teachable. In this tutorial review, we present a heuristic analysis of a familiar fundamental process in organic chemistry--the cyclic six-electron case, and we show that this approach leads to a more conceptual insight in understanding, as well as in teaching and learning.

  16. Molecular modeling of protein materials: case study of elastin

    International Nuclear Information System (INIS)

    Tarakanova, Anna; Buehler, Markus J

    2013-01-01

    Molecular modeling of protein materials is a quickly growing area of research that has produced numerous contributions in fields ranging from structural engineering to medicine and biology. We review here the history and methods commonly employed in molecular modeling of protein materials, emphasizing the advantages for using modeling as a complement to experimental work. We then consider a case study of the protein elastin, a critically important ‘mechanical protein’ to exemplify the approach in an area where molecular modeling has made a significant impact. We outline the progression of computational modeling studies that have considerably enhanced our understanding of this important protein which endows elasticity and recoil to the tissues it is found in, including the skin, lungs, arteries and the heart. A vast collection of literature has been directed at studying the structure and function of this protein for over half a century, the first molecular dynamics study of elastin being reported in the 1980s. We review the pivotal computational works that have considerably enhanced our fundamental understanding of elastin's atomistic structure and its extraordinary qualities—focusing on two in particular: elastin's superb elasticity and the inverse temperature transition—the remarkable ability of elastin to take on a more structured conformation at higher temperatures, suggesting its effectiveness as a biomolecular switch. Our hope is to showcase these methods as both complementary and enriching to experimental approaches that have thus far dominated the study of most protein-based materials. (topical review)

  17. Heuristic for Stochastic Online Flowshop Problem with Preemption Penalties

    Directory of Open Access Journals (Sweden)

    Mohammad Bayat

    2013-01-01

    Full Text Available The deterministic flowshop model is one of the most widely studied problems; whereas its stochastic equivalent has remained a challenge. Furthermore, the preemptive online stochastic flowshop problem has received much less attention, and most of the previous researches have considered a nonpreemptive version. Moreover, little attention has been devoted to the problems where a certain time penalty is incurred when preemption is allowed. This paper examines the preemptive stochastic online flowshop with the objective of minimizing the expected makespan. All the jobs arrive overtime, which means that the existence and the parameters of each job are unknown until its release date. The processing time of the jobs is stochastic and actual processing time is unknown until completion of the job. A heuristic procedure for this problem is presented, which is applicable whenever the job processing times are characterized by their means and standard deviation. The performance of the proposed heuristic method is explored using some numerical examples.

  18. The source of the truth bias: Heuristic processing?

    Science.gov (United States)

    Street, Chris N H; Masip, Jaume

    2015-06-01

    People believe others are telling the truth more often than they actually are; this is called the truth bias. Surprisingly, when a speaker is judged at multiple points across their statement the truth bias declines. Previous claims argue this is evidence of a shift from (biased) heuristic processing to (reasoned) analytical processing. In four experiments we contrast the heuristic-analytic model (HAM) with alternative accounts. In Experiment 1, the decrease in truth responding was not the result of speakers appearing more deceptive, but was instead attributable to the rater's processing style. Yet contrary to HAMs, across three experiments we found the decline in bias was not related to the amount of processing time available (Experiments 1-3) or the communication channel (Experiment 2). In Experiment 4 we found support for a new account: that the bias reflects whether raters perceive the statement to be internally consistent. © 2015 Scandinavian Psychological Associations and John Wiley & Sons Ltd.

  19. A Heuristic Procedure for the Outbound Container Relocation Problem during Export Loading Operations

    Directory of Open Access Journals (Sweden)

    Roberto Guerra-Olivares

    2015-01-01

    Full Text Available During export ship loading operations, it is often necessary to perform relocation movements with containers that interfere with access to the desired container in the ship loading sequence. This paper presents a real-time heuristic procedure for the container relocation problem employing reachstacker vehicles as container handling equipment. The proposed heuristic searches for good relocation coordinates within a set of nearby bays. The heuristic has a parameter that determines how far from the original bay a container may be relocated. The tradeoff between reducing relocation movements and limiting vehicle travel distances is examined and the performance of the heuristic is compared with a common practice in the smaller container terminals in Chile and Mexico. Finally, a mathematical model for the container relocation problem is presented.

  20. Tuning Parameters in Heuristics by Using Design of Experiments Methods

    Science.gov (United States)

    Arin, Arif; Rabadi, Ghaith; Unal, Resit

    2010-01-01

    With the growing complexity of today's large scale problems, it has become more difficult to find optimal solutions by using exact mathematical methods. The need to find near-optimal solutions in an acceptable time frame requires heuristic approaches. In many cases, however, most heuristics have several parameters that need to be "tuned" before they can reach good results. The problem then turns into "finding best parameter setting" for the heuristics to solve the problems efficiently and timely. One-Factor-At-a-Time (OFAT) approach for parameter tuning neglects the interactions between parameters. Design of Experiments (DOE) tools can be instead employed to tune the parameters more effectively. In this paper, we seek the best parameter setting for a Genetic Algorithm (GA) to solve the single machine total weighted tardiness problem in which n jobs must be scheduled on a single machine without preemption, and the objective is to minimize the total weighted tardiness. Benchmark instances for the problem are available in the literature. To fine tune the GA parameters in the most efficient way, we compare multiple DOE models including 2-level (2k ) full factorial design, orthogonal array design, central composite design, D-optimal design and signal-to-noise (SIN) ratios. In each DOE method, a mathematical model is created using regression analysis, and solved to obtain the best parameter setting. After verification runs using the tuned parameter setting, the preliminary results for optimal solutions of multiple instances were found efficiently.

  1. Simply criminal: predicting burglars' occupancy decisions with a simple heuristic.

    Science.gov (United States)

    Snook, Brent; Dhami, Mandeep K; Kavanagh, Jennifer M

    2011-08-01

    Rational choice theories of criminal decision making assume that offenders weight and integrate multiple cues when making decisions (i.e., are compensatory). We tested this assumption by comparing how well a compensatory strategy called Franklin's Rule captured burglars' decision policies regarding residence occupancy compared to a non-compensatory strategy (i.e., Matching Heuristic). Forty burglars each decided on the occupancy of 20 randomly selected photographs of residences (for which actual occupancy was known when the photo was taken). Participants also provided open-ended reports on the cues that influenced their decisions in each case, and then rated the importance of eight cues (e.g., deadbolt visible) over all decisions. Burglars predicted occupancy beyond chance levels. The Matching Heuristic was a significantly better predictor of burglars' decisions than Franklin's Rule, and cue use in the Matching Heuristic better corresponded to the cue ecological validities in the environment than cue use in Franklin's Rule. The most important cue in burglars' models was also the most ecologically valid or predictive of actual occupancy (i.e., vehicle present). The majority of burglars correctly identified the most important cue in their models, and the open-ended technique showed greater correspondence between self-reported and captured cue use than the rating over decision technique. Our findings support a limited rationality perspective to understanding criminal decision making, and have implications for crime prevention.

  2. Molecular interaction of PCB153 to human serum albumin: Insights from spectroscopic and molecular modeling studies

    Energy Technology Data Exchange (ETDEWEB)

    Han, Chao; Fang, Senbiao; Cao, Huiming; Lu, Yan; Ma, Yaqiong [School of Pharmacy, Lanzhou University, Lanzhou 730000 (China); Wei, Dongfeng [Institute of Basic Research in Clinical Medicine, China Academy of Chinese Medical Sciences, Beijing 100700 (China); Xie, Xiaoyun [College of Earth and Environmental Science, Lanzhou University, Lanzhou 730000 (China); Liu, Xiaohua [School of Pharmacy, Lanzhou University, Lanzhou 730000 (China); Li, Xin [College of Food and Bioengineering, Henan University of Science and Technology, Luoyang 471003 (China); Fei, Dongqing [School of Pharmacy, Lanzhou University, Lanzhou 730000 (China); Zhao, Chunyan, E-mail: zhaochy07@lzu.edu.cn [School of Pharmacy, Lanzhou University, Lanzhou 730000 (China)

    2013-03-15

    Highlights: ► We identify the binding mode of PCB153 to human serum albumin (HSA). ► Spectroscopic and molecular modeling results reveal that PCB153 binds at the site II. ► The interaction is mainly governed by hydrophobic and hydrogen bond forces. ► The work helps to probe transporting, distribution and toxicity effect of PCBs. -- Abstract: Polychlorinated biphenyls (PCBs) possessed much potential hazard to environment because of its chemical stability and biological toxicity. Here, we identified the binding mode of a representative compound, PCB153, to human serum albumin (HSA) using fluorescence and molecular dynamics simulation methods. The fluorescence study showed that the intrinsic fluorescence of HSA was quenched by addition of PCB153 through a static quenching mechanism. The thermodynamic analysis proved the binding behavior was mainly governed by hydrophobic force. Furthermore, as evidenced by site marker displacement experiments using two probe compounds, it revealed that PCB153 acted exactly on subdomain IIIA (site II) of HSA. On the other hand, the molecular dynamics studies as well as free energy calculations made another important contribution to understand the conformational changes of HSA and the stability of HSA-PCB153 system. Molecular docking revealed PCB153 can bind in a large hydrophobic activity of subdomain IIIA by the hydrophobic interaction and hydrogen bond interactions between chlorine atoms and residue ASN391. The present work provided reasonable models helping us further understand the transporting, distribution and toxicity effect of PCBs when it spread into human blood serum.

  3. The Use of Molecular Modeling Programs in Medicinal Chemistry Instruction.

    Science.gov (United States)

    Harrold, Marc W.

    1992-01-01

    This paper describes and evaluates the use of a molecular modeling computer program (Alchemy II) in a pharmaceutical education program. Provided are the hardware requirements and basic program features as well as several examples of how this program and its features have been applied in the classroom. (GLR)

  4. Metal cluster fission: jellium model and Molecular dynamics simulations

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Ilia

    2004-01-01

    Fission of doubly charged sodium clusters is studied using the open-shell two-center deformed jellium model approximation and it ab initio molecular dynamic approach accounting for all electrons in the system. Results of calculations of fission reactions Na_10^2+ --> Na_7^+ + Na_3^+ and Na_18...

  5. Modeling the Thiophene HDS reaction on a molecular level

    NARCIS (Netherlands)

    Diemann, E.; Weber, T.; Müller, A.

    1994-01-01

    The structure of MoS2/Al2O3 catalyst and the initial step of the hydrodesulfurization (HDS) reaction using an experimental model have been studied by in situ Raman-, infrared emission (IRE)-, inelastic electron tunneling (IET)-spectroscopy and thermal desorption measurements accompanied by molecular

  6. Energetics and efficiency of a molecular motor model

    DEFF Research Database (Denmark)

    C. Fogedby, Hans; Svane, Axel

    2013-01-01

    The energetics and efficiency of a linear molecular motor model proposed by Mogilner et al. (Phys. Lett. 237, 297 (1998)) is analyzed from an analytical point of view. The model which is based on protein friction with a track is described by coupled Langevin equations for the motion in combination...... when incorporating the full motor dynamics, owing to the strong dissipation associated with the motor action....

  7. Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities.

    Science.gov (United States)

    Bardhan, Jaydeep P

    2013-12-01

    In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g. molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding features such as nonlocal dielectric response, and nonlinearities resulting from dielectric saturation. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost forty years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The paper concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics.

  8. Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities

    Science.gov (United States)

    Bardhan, Jaydeep P.

    2014-01-01

    In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g. molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding features such as nonlocal dielectric response, and nonlinearities resulting from dielectric saturation. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost forty years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The paper concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics. PMID:25505358

  9. Gradient models in molecular biophysics: progress, challenges, opportunities

    Science.gov (United States)

    Bardhan, Jaydeep P.

    2013-12-01

    In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g., molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding nonlocal dielectric response. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain, and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost 40 years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The review concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics.

  10. Using tree diversity to compare phylogenetic heuristics.

    Science.gov (United States)

    Sul, Seung-Jin; Matthews, Suzanne; Williams, Tiffani L

    2009-04-29

    Evolutionary trees are family trees that represent the relationships between a group of organisms. Phylogenetic heuristics are used to search stochastically for the best-scoring trees in tree space. Given that better tree scores are believed to be better approximations of the true phylogeny, traditional evaluation techniques have used tree scores to determine the heuristics that find the best scores in the fastest time. We develop new techniques to evaluate phylogenetic heuristics based on both tree scores and topologies to compare Pauprat and Rec-I-DCM3, two popular Maximum Parsimony search algorithms. Our results show that although Pauprat and Rec-I-DCM3 find the trees with the same best scores, topologically these trees are quite different. Furthermore, the Rec-I-DCM3 trees cluster distinctly from the Pauprat trees. In addition to our heatmap visualizations of using parsimony scores and the Robinson-Foulds distance to compare best-scoring trees found by the two heuristics, we also develop entropy-based methods to show the diversity of the trees found. Overall, Pauprat identifies more diverse trees than Rec-I-DCM3. Overall, our work shows that there is value to comparing heuristics beyond the parsimony scores that they find. Pauprat is a slower heuristic than Rec-I-DCM3. However, our work shows that there is tremendous value in using Pauprat to reconstruct trees-especially since it finds identical scoring but topologically distinct trees. Hence, instead of discounting Pauprat, effort should go in improving its implementation. Ultimately, improved performance measures lead to better phylogenetic heuristics and will result in better approximations of the true evolutionary history of the organisms of interest.

  11. A Heuristic T-S Fuzzy Model for the Pumped-Storage Generator-Motor Using Variable-Length Tree-Seed Algorithm-Based Competitive Agglomeration

    Directory of Open Access Journals (Sweden)

    Jianzhong Zhou

    2018-04-01

    Full Text Available With the fast development of artificial intelligence techniques, data-driven modeling approaches are becoming hotspots in both academic research and engineering practice. This paper proposes a novel data-driven T-S fuzzy model to precisely describe the complicated dynamic behaviors of pumped storage generator motor (PSGM. In premise fuzzy partition of the proposed T-S fuzzy model, a novel variable-length tree-seed algorithm based competitive agglomeration (VTSA-CA algorithm is presented to determine the optimal number of clusters automatically and improve the fuzzy clustering performances. Besides, in order to promote modeling accuracy of PSGM, the input and output formats in the T-S fuzzy model are selected by an economical parameter controlled auto-regressive (CAR model derived from a high-order transfer function of PSGM considering the distributed components in the water diversion system of the power plant. The effectiveness and superiority of the T-S fuzzy model for PSGM under different working conditions are validated by performing comparative studies with both practical data and the conventional mechanistic model.

  12. Hydrophobic ampersand hydrophilic: Theoretical models of solvation for molecular biophysics

    International Nuclear Information System (INIS)

    Pratt, L.R.; Tawa, G.J.; Hummer, G.; Garcia, A.E.; Corcelli, S.A.

    1996-01-01

    Molecular statistical thermodynamic models of hydration for chemistry and biophysics have advanced abruptly in recent years. With liquid water as solvent, salvation phenomena are classified as either hydrophobic or hydrophilic effects. Recent progress in treatment of hydrophilic effects have been motivated by continuum dielectric models interpreted as a modelistic implementation of second order perturbation theory. New results testing that perturbation theory of hydrophilic effects are presented and discussed. Recent progress in treatment of hydrophobic effects has been achieved by applying information theory to discover models of packing effects in dense liquids. The simplest models to which those ideas lead are presented and discussed

  13. Gene selection heuristic algorithm for nutrigenomics studies.

    Science.gov (United States)

    Valour, D; Hue, I; Grimard, B; Valour, B

    2013-07-15

    Large datasets from -omics studies need to be deeply investigated. The aim of this paper is to provide a new method (LEM method) for the search of transcriptome and metabolome connections. The heuristic algorithm here described extends the classical canonical correlation analysis (CCA) to a high number of variables (without regularization) and combines well-conditioning and fast-computing in "R." Reduced CCA models are summarized in PageRank matrices, the product of which gives a stochastic matrix that resumes the self-avoiding walk covered by the algorithm. Then, a homogeneous Markov process applied to this stochastic matrix converges the probabilities of interconnection between genes, providing a selection of disjointed subsets of genes. This is an alternative to regularized generalized CCA for the determination of blocks within the structure matrix. Each gene subset is thus linked to the whole metabolic or clinical dataset that represents the biological phenotype of interest. Moreover, this selection process reaches the aim of biologists who often need small sets of genes for further validation or extended phenotyping. The algorithm is shown to work efficiently on three published datasets, resulting in meaningfully broadened gene networks.

  14. Modeling molecular boiling points using computed interaction energies.

    Science.gov (United States)

    Peterangelo, Stephen C; Seybold, Paul G

    2017-12-20

    The noncovalent van der Waals interactions between molecules in liquids are typically described in textbooks as occurring between the total molecular dipoles (permanent, induced, or transient) of the molecules. This notion was tested by examining the boiling points of 67 halogenated hydrocarbon liquids using quantum chemically calculated molecular dipole moments, ionization potentials, and polarizabilities obtained from semi-empirical (AM1 and PM3) and ab initio Hartree-Fock [HF 6-31G(d), HF 6-311G(d,p)], and density functional theory [B3LYP/6-311G(d,p)] methods. The calculated interaction energies and an empirical measure of hydrogen bonding were employed to model the boiling points of the halocarbons. It was found that only terms related to London dispersion energies and hydrogen bonding proved significant in the regression analyses, and the performances of the models generally improved at higher levels of quantum chemical computation. An empirical estimate for the molecular polarizabilities was also tested, and the best models for the boiling points were obtained using either this empirical polarizability itself or the polarizabilities calculated at the B3LYP/6-311G(d,p) level, along with the hydrogen-bonding parameter. The results suggest that the cohesive forces are more appropriately described as resulting from highly localized interactions rather than interactions between the global molecular dipoles.

  15. Multi-level molecular modelling for plasma medicine

    International Nuclear Information System (INIS)

    Bogaerts, Annemie; Khosravian, Narjes; Van der Paal, Jonas; Verlackt, Christof C W; Yusupov, Maksudbek; Kamaraj, Balu; Neyts, Erik C

    2016-01-01

    Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions. (paper)

  16. Prediction-based dynamic load-sharing heuristics

    Science.gov (United States)

    Goswami, Kumar K.; Devarakonda, Murthy; Iyer, Ravishankar K.

    1993-01-01

    The authors present dynamic load-sharing heuristics that use predicted resource requirements of processes to manage workloads in a distributed system. A previously developed statistical pattern-recognition method is employed for resource prediction. While nonprediction-based heuristics depend on a rapidly changing system status, the new heuristics depend on slowly changing program resource usage patterns. Furthermore, prediction-based heuristics can be more effective since they use future requirements rather than just the current system state. Four prediction-based heuristics, two centralized and two distributed, are presented. Using trace driven simulations, they are compared against random scheduling and two effective nonprediction based heuristics. Results show that the prediction-based centralized heuristics achieve up to 30 percent better response times than the nonprediction centralized heuristic, and that the prediction-based distributed heuristics achieve up to 50 percent improvements relative to their nonprediction counterpart.

  17. Heuristic and analytic processing in online sports betting.

    Science.gov (United States)

    d'Astous, Alain; Di Gaspero, Marc

    2015-06-01

    This article presents the results of two studies that examine the occurrence of heuristic (i.e., intuitive and fast) and analytic (i.e., deliberate and slow) processes among people who engage in online sports betting on a regular basis. The first study was qualitative and was conducted with a convenience sample of 12 regular online sports gamblers who described the processes by which they arrive at a sports betting decision. The results of this study showed that betting online on sports events involves a mix of heuristic and analytic processes. The second study consisted in a survey of 161 online sports gamblers where performance in terms of monetary gains, experience in online sports betting, propensity to collect and analyze relevant information prior to betting, and use of bookmaker odds were measured. This study showed that heuristic and analytic processes act as mediators of the relationship between experience and performance. The findings stemming of these two studies give some insights into gamblers' modes of thinking and behaviors in an online sports betting context and show the value of the dual mediation process model for research that looks at gambling activities from a judgment and decision making perspective.

  18. Quantifying Heuristic Bias: Anchoring, Availability, and Representativeness.

    Science.gov (United States)

    Richie, Megan; Josephson, S Andrew

    2018-01-01

    Construct: Authors examined whether a new vignette-based instrument could isolate and quantify heuristic bias. Heuristics are cognitive shortcuts that may introduce bias and contribute to error. There is no standardized instrument available to quantify heuristic bias in clinical decision making, limiting future study of educational interventions designed to improve calibration of medical decisions. This study presents validity data to support a vignette-based instrument quantifying bias due to the anchoring, availability, and representativeness heuristics. Participants completed questionnaires requiring assignment of probabilities to potential outcomes of medical and nonmedical scenarios. The instrument randomly presented scenarios in one of two versions: Version A, encouraging heuristic bias, and Version B, worded neutrally. The primary outcome was the difference in probability judgments for Version A versus Version B scenario options. Of 167 participants recruited, 139 enrolled. Participants assigned significantly higher mean probability values to Version A scenario options (M = 9.56, SD = 3.75) than Version B (M = 8.98, SD = 3.76), t(1801) = 3.27, p = .001. This result remained significant analyzing medical scenarios alone (Version A, M = 9.41, SD = 3.92; Version B, M = 8.86, SD = 4.09), t(1204) = 2.36, p = .02. Analyzing medical scenarios by heuristic revealed a significant difference between Version A and B for availability (Version A, M = 6.52, SD = 3.32; Version B, M = 5.52, SD = 3.05), t(404) = 3.04, p = .003, and representativeness (Version A, M = 11.45, SD = 3.12; Version B, M = 10.67, SD = 3.71), t(396) = 2.28, p = .02, but not anchoring. Stratifying by training level, students maintained a significant difference between Version A and B medical scenarios (Version A, M = 9.83, SD = 3.75; Version B, M = 9.00, SD = 3.98), t(465) = 2.29, p = .02, but not residents or attendings. Stratifying by heuristic and training level, availability maintained

  19. Rapid Deployment of Optimal Control for Building HVAC Systems using Innovative Software Tools and a Hybrid Heuristic/Model Based Control Approach

    Science.gov (United States)

    2017-03-21

    Monitoring and Verification Protocol LCDR Lieutenant Commander ME Mechanical Engineering MPC Model Predictive Control: a model-based system...Activity PE Professional Engineer PG&E Pacific Gas & Electric : a California utility company PI Proportional + Integral: a common software element...INTRODUCTION The Department of Defense (DoD) spends approximately $4 billion per year on facility energy consumption to power and fuel over 500

  20. Analysis of the benefits of designing and implementing a virtual didactic model of multiple choice exam and problem-solving heuristic report, for first year engineering students

    OpenAIRE

    Bennun, Leonardo; Santibanez, Mauricio

    2015-01-01

    Improvements in performance and approval obtained by first year engineering students from University of Concepcion, Chile, were studied, once a virtual didactic model of multiple-choice exam, was implemented. This virtual learning resource was implemented in the Web ARCO platform and allows training, by facing test models comparable in both time and difficulty to those that they will have to solve during the course. It also provides a feedback mechanism for both: 1) The students, since they c...

  1. Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism

    DEFF Research Database (Denmark)

    Lonsdale, Richard; Fort, Rachel M; Rydberg, Patrik

    2016-01-01

    )-mexiletine in CYP1A2 with hybrid quantum mechanics/molecular mechanics (QM/MM) methods, providing a more detailed and realistic model. Multiple reaction barriers have been calculated at the QM(B3LYP-D)/MM(CHARMM27) level for the direct N-oxidation and H-abstraction/rebound mechanisms. Our calculated barriers......The mechanism of cytochrome P450(CYP)-catalyzed hydroxylation of primary amines is currently unclear and is relevant to drug metabolism; previous small model calculations have suggested two possible mechanisms: direct N-oxidation and H-abstraction/rebound. We have modeled the N-hydroxylation of (R...... indicate that the direct N-oxidation mechanism is preferred and proceeds via the doublet spin state of Compound I. Molecular dynamics simulations indicate that the presence of an ordered water molecule in the active site assists in the binding of mexiletine in the active site...

  2. MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH

    Directory of Open Access Journals (Sweden)

    B. M. Braga

    Full Text Available Abstract Hydrotalcite-like compounds are anionic clays of scientific and technological interest for their use as ion exchange materials, catalysts and modified electrodes. Surface phenomenon are important for all these applications. Although conventional analytical methods have enabled progress in understanding the behavior of anionic clays in solution, an evaluation at the atomic scale of the dynamics of their ionic interactions has never been performed. Molecular simulation has become an extremely useful tool to provide this perspective. Our purpose is to validate a simplified model for the adsorption of 5-benzoyl-4-hydroxy-2-methoxy-benzenesulfonic acid (MBSA, a prototype molecule of anionic dyes, onto a hydrotalcite surface. Monte Carlo simulations were performed in the canonical ensemble with MBSA ions and a pore model of hydrotalcite using UFF and ClayFF force fields. The proposed molecular model has allowed us to reproduce experimental data of atomic force microscopy. Influences of protonation during the adsorption process are also presented.

  3. Hierarchical modeling of molecular energies using a deep neural network

    Science.gov (United States)

    Lubbers, Nicholas; Smith, Justin S.; Barros, Kipton

    2018-06-01

    We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over hierarchical terms. These terms are generated from a neural network—a composition of many nonlinear transformations—acting on a representation of the molecule. HIP-NN achieves the state-of-the-art performance on a dataset of 131k ground state organic molecules and predicts energies with 0.26 kcal/mol mean absolute error. With minimal tuning, our model is also competitive on a dataset of molecular dynamics trajectories. In addition to enabling accurate energy predictions, the hierarchical structure of HIP-NN helps to identify regions of model uncertainty.

  4. Spherical convolutions and their application in molecular modelling

    DEFF Research Database (Denmark)

    Boomsma, Wouter; Frellsen, Jes

    2017-01-01

    Convolutional neural networks are increasingly used outside the domain of image analysis, in particular in various areas of the natural sciences concerned with spatial data. Such networks often work out-of-the box, and in some cases entire model architectures from image analysis can be carried over...... to other problem domains almost unaltered. Unfortunately, this convenience does not trivially extend to data in non-euclidean spaces, such as spherical data. In this paper, we introduce two strategies for conducting convolutions on the sphere, using either a spherical-polar grid or a grid based...... of spherical convolutions in the context of molecular modelling, by considering structural environments within proteins. We show that the models are capable of learning non-trivial functions in these molecular environments, and that our spherical convolutions generally outperform standard 3D convolutions...

  5. Modeling of nanotoxicity molecular interactions of nanomaterials with bionanomachines

    CERN Document Server

    Zhou, Ruhong

    2015-01-01

    This book provides a comprehensive overview of the fundamentals of nanotoxicity modeling and its implications for the development of novel nanomedicines. It lays out the fundamentals of nanotoxicity modeling for an array of nanomaterial systems, ranging from carbon-based nanoparticles to noble metals, metal oxides, and quantum dots. The author illustrates how molecular (classical mechanics) and atomic (quantum mechanics) modeling approaches can be applied to bolster our understanding of many important aspects of this critical nanotoxicity issue. Each chapter is organized by types of nanomaterials for practicality, making this an ideal book for senior undergraduate students, graduate students, and researchers in nanotechnology, chemistry, physics, molecular biology, and computer science. It is also of interest to academic and industry professionals who work on nanodrug delivery and related biomedical applications, and aids readers in their biocompatibility assessment efforts in the coming age of nanotechnology...

  6. Analytic and heuristic processes in the detection and resolution of conflict.

    Science.gov (United States)

    Ferreira, Mário B; Mata, André; Donkin, Christopher; Sherman, Steven J; Ihmels, Max

    2016-10-01

    Previous research with the ratio-bias task found larger response latencies for conflict trials where the heuristic- and analytic-based responses are assumed to be in opposition (e.g., choosing between 1/10 and 9/100 ratios of success) when compared to no-conflict trials where both processes converge on the same response (e.g., choosing between 1/10 and 11/100). This pattern is consistent with parallel dual-process models, which assume that there is effective, rather than lax, monitoring of the output of heuristic processing. It is, however, unclear why conflict resolution sometimes fails. Ratio-biased choices may increase because of a decline in analytical reasoning (leaving heuristic-based responses unopposed) or to a rise in heuristic processing (making it more difficult for analytic processes to override the heuristic preferences). Using the process-dissociation procedure, we found that instructions to respond logically and response speed affected analytic (controlled) processing (C), leaving heuristic processing (H) unchanged, whereas the intuitive preference for large nominators (as assessed by responses to equal ratio trials) affected H but not C. These findings create new challenges to the debate between dual-process and single-process accounts, which are discussed.

  7. A molecular prognostic model predicts esophageal squamous cell carcinoma prognosis.

    Directory of Open Access Journals (Sweden)

    Hui-Hui Cao

    Full Text Available Esophageal squamous cell carcinoma (ESCC has the highest mortality rates in China. The 5-year survival rate of ESCC remains dismal despite improvements in treatments such as surgical resection and adjuvant chemoradiation, and current clinical staging approaches are limited in their ability to effectively stratify patients for treatment options. The aim of the present study, therefore, was to develop an immunohistochemistry-based prognostic model to improve clinical risk assessment for patients with ESCC.We developed a molecular prognostic model based on the combined expression of axis of epidermal growth factor receptor (EGFR, phosphorylated Specificity protein 1 (p-Sp1, and Fascin proteins. The presence of this prognostic model and associated clinical outcomes were analyzed for 130 formalin-fixed, paraffin-embedded esophageal curative resection specimens (generation dataset and validated using an independent cohort of 185 specimens (validation dataset.The expression of these three genes at the protein level was used to build a molecular prognostic model that was highly predictive of ESCC survival in both generation and validation datasets (P = 0.001. Regression analysis showed that this molecular prognostic model was strongly and independently predictive of overall survival (hazard ratio = 2.358 [95% CI, 1.391-3.996], P = 0.001 in generation dataset; hazard ratio = 1.990 [95% CI, 1.256-3.154], P = 0.003 in validation dataset. Furthermore, the predictive ability of these 3 biomarkers in combination was more robust than that of each individual biomarker.This technically simple immunohistochemistry-based molecular model accurately predicts ESCC patient survival and thus could serve as a complement to current clinical risk stratification approaches.

  8. Molecular Models for DSMC Simulations of Metal Vapor Deposition

    OpenAIRE

    Venkattraman, A; Alexeenko, Alina A

    2010-01-01

    The direct simulation Monte Carlo (DSMC) method is applied here to model the electron‐beam (e‐beam) physical vapor deposition of copper thin films. A suitable molecular model for copper‐copper interactions have been determined based on comparisons with experiments for a 2D slit source. The model for atomic copper vapor is then used in axi‐symmetric DSMC simulations for analysis of a typical e‐beam metal deposition system with a cup crucible. The dimensional and non‐dimensional mass fluxes obt...

  9. Social Outcomes in Childhood Brain Disorder: A Heuristic Integration of Social Neuroscience and Developmental Psychology

    Science.gov (United States)

    Yeates, Keith Owen; Bigler, Erin D.; Dennis, Maureen; Gerhardt, Cynthia A.; Rubin, Kenneth H.; Stancin, Terry; Taylor, H. Gerry; Vannatta, Kathryn

    2010-01-01

    The authors propose a heuristic model of the social outcomes of childhood brain disorder that draws on models and methods from both the emerging field of social cognitive neuroscience and the study of social competence in developmental psychology/psychopathology. The heuristic model characterizes the relationships between social adjustment, peer interactions and relationships, social problem solving and communication, social-affective and cognitive-executive processes, and their neural substrates. The model is illustrated by research on a specific form of childhood brain disorder, traumatic brain injury. The heuristic model may promote research regarding the neural and cognitive-affective substrates of children’s social development. It also may engender more precise methods of measuring impairments and disabilities in children with brain disorder and suggest ways to promote their social adaptation. PMID:17469991

  10. Modeling of molecular weight and molecular weight distribution in slurry polymerization of propylene by Ziegler-Natta catalysts

    International Nuclear Information System (INIS)

    Khorasani, R.; Pourmahdian, S.

    2007-01-01

    The Precise prediction of polypropylene synthesized by heterogeneous Ziegler-Natta catalysts needs good knowledge of parameters affecting on polymerization. molecular weight and molecular weight distribution are among important characteristics of a polymer determining physical-mechanical properties. broadening of molecular weight distribution is an important and well known characteristic of polypropylene synthesized by heterogeneous Ziegler-Natta catalysts, So it is important to understand the origin of broad molecular weight. Two main factors in broadening molecular weight, namely mass transfer resistances and multiplicity of active sites, are discussed in this paper and a model including these factors is presented. Then we calculate molecular weight and molecular weight distribution by the model and compare our results with

  11. Can we trust module-respect heuristics?

    International Nuclear Information System (INIS)

    Mo, Yuchang

    2013-01-01

    BDD (Binary Decision Diagrams) have proven to be a very efficient tool to assess Fault Trees. However, the size of BDD, and therefore the efficiency of the whole methodology, depends dramatically on the choice of variable ordering. The determination of the best variable ordering is intractable. Therefore, heuristics have been designed to select reasonably good variable orderings. One very important common feature for good static heuristics is to respect modules. In this paper, the notion of module-respect is studied in a systematic way. It is proved that under certain condition there always exists an optimal ordering that respects modules. This condition is that for each module there is always a smallest module BDD and each included module variable appears only once. On the other hand, it is shown that for the trees not satisfying the above sufficient condition the optimal orderings may not be able to be directly generated using module-respect heuristics, even when the shuffling strategy is used.

  12. Judgment under Uncertainty: Heuristics and Biases.

    Science.gov (United States)

    Tversky, A; Kahneman, D

    1974-09-27

    This article described three heuristics that are employed in making judgements under uncertainty: (i) representativeness, which is usually employed when people are asked to judge the probability that an object or event A belongs to class or process B; (ii) availability of instances or scenarios, which is often employed when people are asked to assess the frequency of a class or the plausibility of a particular development; and (iii) adjustment from an anchor, which is usually employed in numerical prediction when a relevant value is available. These heuristics are highly economical and usually effective, but they lead to systematic and predictable errors. A better understanding of these heuristics and of the biases to which they lead could improve judgements and decisions in situations of uncertainty.

  13. Intelligent System Design Using Hyper-Heuristics

    Directory of Open Access Journals (Sweden)

    Nelishia Pillay

    2015-07-01

    Full Text Available Determining the most appropriate search method or artificial intelligence technique to solve a problem is not always evident and usually requires implementation of the different approaches to ascertain this. In some instances a single approach may not be sufficient and hybridization of methods may be needed to find a solution. This process can be time consuming. The paper proposes the use of hyper-heuristics as a means of identifying which method or combination of approaches is needed to solve a problem. The research presented forms part of a larger initiative aimed at using hyper-heuristics to develop intelligent hybrid systems. As an initial step in this direction, this paper investigates this for classical artificial intelligence uninformed and informed search methods, namely depth first search, breadth first search, best first search, hill-climbing and the A* algorithm. The hyper-heuristic determines the search or combination of searches to use to solve the problem. An evolutionary algorithm hyper-heuristic is implemented for this purpose and its performance is evaluated in solving the 8-Puzzle, Towers of Hanoi and Blocks World problems. The hyper-heuristic employs a generational evolutionary algorithm which iteratively refines an initial population using tournament selection to select parents, which the mutation and crossover operators are applied to for regeneration. The hyper-heuristic was able to identify a search or combination of searches to produce solutions for the twenty 8-Puzzle, five Towers of Hanoi and five Blocks World problems. Furthermore, admissible solutions were produced for all problem instances.

  14. Molecular modeling of polycarbonate materials: Glass transition and mechanical properties

    Science.gov (United States)

    Palczynski, Karol; Wilke, Andreas; Paeschke, Manfred; Dzubiella, Joachim

    2017-09-01

    Linking the experimentally accessible macroscopic properties of thermoplastic polymers to their microscopic static and dynamic properties is a key requirement for targeted material design. Classical molecular dynamics simulations enable us to study the structural and dynamic behavior of molecules on microscopic scales, and statistical physics provides a framework for relating these properties to the macroscopic properties. We take a first step toward creating an automated workflow for the theoretical prediction of thermoplastic material properties by developing an expeditious method for parameterizing a simple yet surprisingly powerful coarse-grained bisphenol-A polycarbonate model which goes beyond previous coarse-grained models and successfully reproduces the thermal expansion behavior, the glass transition temperature as a function of the molecular weight, and several elastic properties.

  15. Heuristics for container loading of furniture

    DEFF Research Database (Denmark)

    Egeblad, Jens; Garavelli, Claudio; Lisi, Stefano

    2010-01-01

    . In the studied company, the problem arises hundreds of times daily during transport planning. Instances may contain more than one hundred different items with irregular shapes. To solve this complex problem we apply a set of heuristics successively that each solve one part of the problem. Large items...... are combined in specific structures to ensure proper protection of the items during transportation and to simplify the problem. The solutions generated by the heuristic has an average loading utilization of 91.3% for the most general instances with average running times around 100 seconds....

  16. Heuristic extension of the Schwarzschild metric

    International Nuclear Information System (INIS)

    Espinosa, J.M.

    1982-01-01

    The Schwarzschild solution of Einstein's equations of gravitation has several singularities. It is known that the singularity at r = 2Gm/c 2 is only apparent, a result of the coordinates in which the solution was found. Paradoxical results occuring near the singularity show the system of coordinates is incomplete. We introduce a simple, two-dimensional metric with an apparent singularity that makes it incomplete. By a straightforward, heuristic procedure we extend and complete this simple metric. We then use the same procedure to give a heuristic derivation of the Kruskal system of coordinates, which is known to extend the Schwarzschild manifold past its apparent singularity and produce a complete manifold

  17. Age Effects and Heuristics in Decision Making.

    Science.gov (United States)

    Besedeš, Tibor; Deck, Cary; Sarangi, Sudipta; Shor, Mikhael

    2012-05-01

    Using controlled experiments, we examine how individuals make choices when faced with multiple options. Choice tasks are designed to mimic the selection of health insurance, prescription drug, or retirement savings plans. In our experiment, available options can be objectively ranked allowing us to examine optimal decision making. First, the probability of a person selecting the optimal option declines as the number of options increases, with the decline being more pronounced for older subjects. Second, heuristics differ by age with older subjects relying more on suboptimal decision rules. In a heuristics validation experiment, older subjects make worse decisions than younger subjects.

  18. Jacobian elliptic wave solutions in an anharmonic molecular crystal model

    International Nuclear Information System (INIS)

    Teh, C.G.R.; Lee, B.S.; Koo, W.K.

    1997-07-01

    Explicit Jacobian elliptic wave solutions are found in the anharmonic molecular crystal model for both the continuum limit and discrete modes. This class of wave solutions include the famous pulse-like and kink-like solitary modes. We would also like to report on the existence of some highly discrete staggered solitary wave modes not found in the continuum limit. (author). 9 refs, 1 fig

  19. A stochastic phase-field model determined from molecular dynamics

    KAUST Repository

    von Schwerin, Erik; Szepessy, Anders

    2010-01-01

    The dynamics of dendritic growth of a crystal in an undercooled melt is determined by macroscopic diffusion-convection of heat and by capillary forces acting on the nanometer scale of the solid-liquid interface width. Its modelling is useful for instance in processing techniques based on casting. The phase-field method is widely used to study evolution of such microstructural phase transformations on a continuum level; it couples the energy equation to a phenomenological Allen-Cahn/Ginzburg-Landau equation modelling the dynamics of an order parameter determining the solid and liquid phases, including also stochastic fluctuations to obtain the qualitatively correct result of dendritic side branching. This work presents a method to determine stochastic phase-field models from atomistic formulations by coarse-graining molecular dynamics. It has three steps: (1) a precise quantitative atomistic definition of the phase-field variable, based on the local potential energy; (2) derivation of its coarse-grained dynamics model, from microscopic Smoluchowski molecular dynamics (that is Brownian or over damped Langevin dynamics); and (3) numerical computation of the coarse-grained model functions. The coarse-grained model approximates Gibbs ensemble averages of the atomistic phase-field, by choosing coarse-grained drift and diffusion functions that minimize the approximation error of observables in this ensemble average. © EDP Sciences, SMAI, 2010.

  20. A stochastic phase-field model determined from molecular dynamics

    KAUST Repository

    von Schwerin, Erik

    2010-03-17

    The dynamics of dendritic growth of a crystal in an undercooled melt is determined by macroscopic diffusion-convection of heat and by capillary forces acting on the nanometer scale of the solid-liquid interface width. Its modelling is useful for instance in processing techniques based on casting. The phase-field method is widely used to study evolution of such microstructural phase transformations on a continuum level; it couples the energy equation to a phenomenological Allen-Cahn/Ginzburg-Landau equation modelling the dynamics of an order parameter determining the solid and liquid phases, including also stochastic fluctuations to obtain the qualitatively correct result of dendritic side branching. This work presents a method to determine stochastic phase-field models from atomistic formulations by coarse-graining molecular dynamics. It has three steps: (1) a precise quantitative atomistic definition of the phase-field variable, based on the local potential energy; (2) derivation of its coarse-grained dynamics model, from microscopic Smoluchowski molecular dynamics (that is Brownian or over damped Langevin dynamics); and (3) numerical computation of the coarse-grained model functions. The coarse-grained model approximates Gibbs ensemble averages of the atomistic phase-field, by choosing coarse-grained drift and diffusion functions that minimize the approximation error of observables in this ensemble average. © EDP Sciences, SMAI, 2010.

  1. Molecular modeling in the development of metal radiopharmaceuticals

    International Nuclear Information System (INIS)

    Green, M.A.

    1993-10-01

    We began this project with a compilation of a structural library to serve as a data base containing descriptions of the molecular features of metal-labeled radiopharmaceuticals known to efficiently cross the blood-brain barrier. Such a data base is needed in order to identify structural features (size, shape, molecular surface areas and volumes) that are critical in allowing blood-brain barrier penetration. Nine metal complexes have been added to this structural library. We have completed a detailed comparison of four molecular mechanics computer programs QUANTA, SYBYL, BOYD, and MM2DREW to assess their applicability to modeling the structures of low molecular weight metal complexes. We tested the ability of each program to reproduce the crystallographic structures of 38 complexes between nickel(II) and saturated N-donor ligands. The programs were evaluated in terns of their ability to reproduce structural features such as bond lengths, bond angles, and torsion angles. Recently, we investigated the synthesis and characterization of lipophilic cationic gallium complexes with hexadentate bis(salicylaldimine) ligands. This work identified the first gallium-68 radiopharrnaceuticals that can be injected intravenously and that subsequently exhibit significant myocardial uptake followed by prolonged myocardial retention of 68 Ga radioactivity. Tracers of this type remain under investigation as agents for evaluation of myocardial perfusion with positron emission tomography

  2. Two Models of Magnetic Support for Photoevaporated Molecular Clouds

    International Nuclear Information System (INIS)

    Ryutov, D; Kane, J; Mizuta, A; Pound, M; Remington, B

    2004-01-01

    The thermal pressure inside molecular clouds is insufficient for maintaining the pressure balance at an ablation front at the cloud surface illuminated by nearby UV stars. Most probably, the required stiffness is provided by the magnetic pressure. After surveying existing models of this type, we concentrate on two of them: the model of a quasi-homogeneous magnetic field and the recently proposed model of a ''magnetostatic turbulence''. We discuss observational consequences of the two models, in particular, the structure and the strength of the magnetic field inside the cloud and in the ionized outflow. We comment on the possible role of reconnection events and their observational signatures. We mention laboratory experiments where the most significant features of the models can be tested

  3. Molecular model for solubility of gases in flexible polymers

    DEFF Research Database (Denmark)

    Neergaard, Jesper; Hassager, Ole; Szabo, Peter

    1999-01-01

    We propose a model for a priori prediction of the solubility of gases in flexible polymers. The model is based on the concept of ideal solubility of gases in liquids. According to this concept, the mole fraction of gases in liquids is given by Raoult's law with the total pressure and the vapor...... pressure of the gas, where the latter may have to be extrapolated. However, instead of considering each polymer molecule as a rigid structure, we estimate the effective number of degrees of freedom from an equivalent freely jointed bead-rod model for the flexible polymer. In this model, we associate...... the length of the rods with the molecular weight corresponding to a Kuhn step. The model provides a tool for crude estimation of the gas solubility on the basis of only the monomer unit of the polymer and properties of the gas. A comparison with the solubility data for several gases in poly...

  4. MULTI: a shared memory approach to cooperative molecular modeling.

    Science.gov (United States)

    Darden, T; Johnson, P; Smith, H

    1991-03-01

    A general purpose molecular modeling system, MULTI, based on the UNIX shared memory and semaphore facilities for interprocess communication is described. In addition to the normal querying or monitoring of geometric data, MULTI also provides processes for manipulating conformations, and for displaying peptide or nucleic acid ribbons, Connolly surfaces, close nonbonded contacts, crystal-symmetry related images, least-squares superpositions, and so forth. This paper outlines the basic techniques used in MULTI to ensure cooperation among these specialized processes, and then describes how they can work together to provide a flexible modeling environment.

  5. Molecular level in silico studies for oncology. Direct models review

    Science.gov (United States)

    Psakhie, S. G.; Tsukanov, A. A.

    2017-09-01

    The combination of therapy and diagnostics in one process "theranostics" is a trend in a modern medicine, especially in oncology. Such an approach requires development and usage of multifunctional hybrid nanoparticles with a hierarchical structure. Numerical methods and mathematical models play a significant role in the design of the hierarchical nanoparticles and allow looking inside the nanoscale mechanisms of agent-cell interactions. The current position of in silico approach in biomedicine and oncology is discussed. The review of the molecular level in silico studies in oncology, which are using the direct models, is presented.

  6. Simple heuristics and rules of thumb: where psychologists and behavioural biologists might meet.

    Science.gov (United States)

    Hutchinson, John M C; Gigerenzer, Gerd

    2005-05-31

    The Centre for Adaptive Behaviour and Cognition (ABC) has hypothesised that much human decision-making can be described by simple algorithmic process models (heuristics). This paper explains this approach and relates it to research in biology on rules of thumb, which we also review. As an example of a simple heuristic, consider the lexicographic strategy of Take The Best for choosing between two alternatives: cues are searched in turn until one discriminates, then search stops and all other cues are ignored. Heuristics consist of building blocks, and building blocks exploit evolved or learned abilities such as recognition memory; it is the complexity of these abilities that allows the heuristics to be simple. Simple heuristics have an advantage in making decisions fast and with little information, and in avoiding overfitting. Furthermore, humans are observed to use simple heuristics. Simulations show that the statistical structures of different environments affect which heuristics perform better, a relationship referred to as ecological rationality. We contrast ecological rationality with the stronger claim of adaptation. Rules of thumb from biology provide clearer examples of adaptation because animals can be studied in the environments in which they evolved. The range of examples is also much more diverse. To investigate them, biologists have sometimes used similar simulation techniques to ABC, but many examples depend on empirically driven approaches. ABC's theoretical framework can be useful in connecting some of these examples, particularly the scattered literature on how information from different cues is integrated. Optimality modelling is usually used to explain less detailed aspects of behaviour but might more often be redirected to investigate rules of thumb.

  7. Assessing Use of Cognitive Heuristic Representativeness in Clinical Reasoning

    OpenAIRE

    Payne, Velma L.; Crowley, Rebecca S.

    2008-01-01

    We performed a pilot study to investigate use of the cognitive heuristic Representativeness in clinical reasoning. We tested a set of tasks and assessments to determine whether subjects used the heuristics in reasoning, to obtain initial frequencies of heuristic use and related cognitive errors, and to collect cognitive process data using think-aloud techniques. The study investigates two aspects of the Representativeness heuristic - judging by perceived frequency and representativeness as ca...

  8. Automated generation of constructive ordering heuristics for educational timetabling

    OpenAIRE

    Pillay, Nelishia; Özcan, Ender

    2017-01-01

    Construction heuristics play an important role in solving combinatorial optimization problems. These heuristics are usually used to create an initial solution to the problem which is improved using optimization techniques such as metaheuristics. For examination timetabling and university course timetabling problems essentially graph colouring heuristics have been used for this purpose. The process of deriving heuristics manually for educational timetabling is a time consuming task. Furthermor...

  9. Adaptive selection of heuristics for improving exam timetables

    OpenAIRE

    Burke, Edmund; Qu, Rong; Soghier, Amr

    2014-01-01

    This paper presents a hyper-heuristic approach which hybridises low-level heuristic moves to improve timetables. Exams which cause a soft-constraint violation in the timetable are ordered and rescheduled to produce a better timetable. It is observed that both the order in which exams are rescheduled and the heuristic moves used to reschedule the exams and improve the timetable affect the quality of the solution produced. After testing different combinations in a hybrid hyper-heuristic approac...

  10. Bayesian semiparametric regression models to characterize molecular evolution

    Directory of Open Access Journals (Sweden)

    Datta Saheli

    2012-10-01

    Full Text Available Abstract Background Statistical models and methods that associate changes in the physicochemical properties of amino acids with natural selection at the molecular level typically do not take into account the correlations between such properties. We propose a Bayesian hierarchical regression model with a generalization of the Dirichlet process prior on the distribution of the regression coefficients that describes the relationship between the changes in amino acid distances and natural selection in protein-coding DNA sequence alignments. Results The Bayesian semiparametric approach is illustrated with simulated data and the abalone lysin sperm data. Our method identifies groups of properties which, for this particular dataset, have a similar effect on evolution. The model also provides nonparametric site-specific estimates for the strength of conservation of these properties. Conclusions The model described here is distinguished by its ability to handle a large number of amino acid properties simultaneously, while taking into account that such data can be correlated. The multi-level clustering ability of the model allows for appealing interpretations of the results in terms of properties that are roughly equivalent from the standpoint of molecular evolution.

  11. Theoretical model for calculation of molecular stopping power

    International Nuclear Information System (INIS)

    Xu, Y.J.

    1984-01-01

    A modified local plasma model based on the work of Linhard-Winther, Bethe, Brown, and Walske is established. The Gordon-Kim's molecular charged density model is employed to obtain a formula to evaluate the stopping power of many useful molecular systems. The stopping power of H 2 and He gas was calculated for incident proton energy ranging from 100 KeV to 2.5 MeV. The stopping power of O 2 , N 2 , and water vapor was also calculated for incident proton energy ranging from 40 keV to 2.5 MeV. Good agreement with experimental data was obtained. A discussion of molecular effects leading to departure from Bragg's rule is presented. The equipartition rule and the effect of nuclear momentum recoiling in stopping power are also discussed in the appendix. The calculation procedure presented hopefully can easily be extended to include the most useful organic systems such as the molecules composed of carbon, nitrogen, hydrogen and oxygen which are useful in radiation protection field

  12. Molecular modeling of the microstructure evolution during carbon fiber processing

    Science.gov (United States)

    Desai, Saaketh; Li, Chunyu; Shen, Tongtong; Strachan, Alejandro

    2017-12-01

    The rational design of carbon fibers with desired properties requires quantitative relationships between the processing conditions, microstructure, and resulting properties. We developed a molecular model that combines kinetic Monte Carlo and molecular dynamics techniques to predict the microstructure evolution during the processes of carbonization and graphitization of polyacrylonitrile (PAN)-based carbon fibers. The model accurately predicts the cross-sectional microstructure of the fibers with the molecular structure of the stabilized PAN fibers and physics-based chemical reaction rates as the only inputs. The resulting structures exhibit key features observed in electron microcopy studies such as curved graphitic sheets and hairpin structures. In addition, computed X-ray diffraction patterns are in good agreement with experiments. We predict the transverse moduli of the resulting fibers between 1 GPa and 5 GPa, in good agreement with experimental results for high modulus fibers and slightly lower than those of high-strength fibers. The transverse modulus is governed by sliding between graphitic sheets, and the relatively low value for the predicted microstructures can be attributed to their perfect longitudinal texture. Finally, the simulations provide insight into the relationships between chemical kinetics and the final microstructure; we observe that high reaction rates result in porous structures with lower moduli.

  13. Naumovozyma castellii: an alternative model for budding yeast molecular biology.

    Science.gov (United States)

    Karademir Andersson, Ahu; Cohn, Marita

    2017-03-01

    Naumovozyma castellii (Saccharomyces castellii) is a member of the budding yeast family Saccharomycetaceae. It has been extensively used as a model organism for telomere biology research and has gained increasing interest as a budding yeast model for functional analyses owing to its amenability to genetic modifications. Owing to the suitable phylogenetic distance to S. cerevisiae, the whole genome sequence of N. castellii has provided unique data for comparative genomic studies, and it played a key role in the establishment of the timing of the whole genome duplication and the evolutionary events that took place in the subsequent genomic evolution of the Saccharomyces lineage. Here we summarize the historical background of its establishment as a laboratory yeast species, and the development of genetic and molecular tools and strains. We review the research performed on N. castellii, focusing on areas where it has significantly contributed to the discovery of new features of molecular biology and to the advancement of our understanding of molecular evolution. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  14. Applying usability heuristics to radiotherapy systems

    International Nuclear Information System (INIS)

    Chan, Alvita J.; Islam, Mohammad K.; Rosewall, Tara; Jaffray, David A.; Easty, Anthony C.; Cafazzo, Joseph A.

    2012-01-01

    Background and purpose: Heuristic evaluations have been used to evaluate safety of medical devices by identifying and assessing usability issues. Since radiotherapy treatment delivery systems often consist of multiple complex user-interfaces, a heuristic evaluation was conducted to assess the potential safety issues of such a system. Material and methods: A heuristic evaluation was conducted to evaluate the treatment delivery system at Princess Margaret Hospital (Toronto, Canada). Two independent evaluators identified usability issues with the user-interfaces and rated the severity of each issue. Results: The evaluators identified 75 usability issues in total. Eighteen of them were rated as high severity, indicating the potential to have a major impact on patient safety. A majority of issues were found on the record and verify system, and many were associated with the patient setup process. While the hospital has processes in place to ensure patient safety, recommendations were developed to further mitigate the risks of potential consequences. Conclusions: Heuristic evaluation is an efficient and inexpensive method that can be successfully applied to radiotherapy delivery systems to identify usability issues and improve patient safety. Although this study was conducted only at one site, the findings may have broad implications for the design of these systems.

  15. Can the inherence heuristic explain vitalistic reasoning?

    Science.gov (United States)

    Bastian, Brock

    2014-10-01

    Inherence is an important component of psychological essentialism. By drawing on vitalism as a way in which to explain this link, however, the authors appear to conflate causal explanations based on fixed features with those based on general causal forces. The disjuncture between these two types of explanatory principles highlights potential new avenues for the inherence heuristic.

  16. A Heuristic for Improving Transmedia Exhibition Experience

    DEFF Research Database (Denmark)

    Selvadurai, Vashanth; Rosenstand, Claus Andreas Foss

    2017-01-01

    in the scientific field of designing transmedia experience in an exhibition context that links the pre- and post-activities to the actual visit (during-activities). The result of this study is a preliminary heuristic for establishing a relation between the platform and content complexity in transmedia exhibitions....

  17. Efficient heuristics for maximum common substructure search.

    Science.gov (United States)

    Englert, Péter; Kovács, Péter

    2015-05-26

    Maximum common substructure search is a computationally hard optimization problem with diverse applications in the field of cheminformatics, including similarity search, lead optimization, molecule alignment, and clustering. Most of these applications have strict constraints on running time, so heuristic methods are often preferred. However, the development of an algorithm that is both fast enough and accurate enough for most practical purposes is still a challenge. Moreover, in some applications, the quality of a common substructure depends not only on its size but also on various topological features of the one-to-one atom correspondence it defines. Two state-of-the-art heuristic algorithms for finding maximum common substructures have been implemented at ChemAxon Ltd., and effective heuristics have been developed to improve both their efficiency and the relevance of the atom mappings they provide. The implementations have been thoroughly evaluated and compared with existing solutions (KCOMBU and Indigo). The heuristics have been found to greatly improve the performance and applicability of the algorithms. The purpose of this paper is to introduce the applied methods and present the experimental results.

  18. Heuristics for speeding up gaze estimation

    DEFF Research Database (Denmark)

    Leimberg, Denis; Vester-Christensen, Martin; Ersbøll, Bjarne Kjær

    2005-01-01

    A deformable template method for eye tracking on full face images is presented. The strengths of the method are that it is fast and retains accuracy independently of the resolution. We compare the method with a state of the art active contour approach, showing that the heuristic method is more...

  19. The Heuristic Interpretation of Box Plots

    Science.gov (United States)

    Lem, Stephanie; Onghena, Patrick; Verschaffel, Lieven; Van Dooren, Wim

    2013-01-01

    Box plots are frequently used, but are often misinterpreted by students. Especially the area of the box in box plots is often misinterpreted as representing number or proportion of observations, while it actually represents their density. In a first study, reaction time evidence was used to test whether heuristic reasoning underlies this…

  20. Heuristic Classification. Technical Report Number 12.

    Science.gov (United States)

    Clancey, William J.

    A broad range of well-structured problems--embracing forms of diagnosis, catalog selection, and skeletal planning--are solved in expert computer systems by the method of heuristic classification. These programs have a characteristic inference structure that systematically relates data to a pre-enumerated set of solutions by abstraction, heuristic…

  1. Engineering applications of heuristic multilevel optimization methods

    Science.gov (United States)

    Barthelemy, Jean-Francois M.

    1989-01-01

    Some engineering applications of heuristic multilevel optimization methods are presented and the discussion focuses on the dependency matrix that indicates the relationship between problem functions and variables. Coordination of the subproblem optimizations is shown to be typically achieved through the use of exact or approximate sensitivity analysis. Areas for further development are identified.

  2. Fourth Graders' Heuristic Problem-Solving Behavior.

    Science.gov (United States)

    Lee, Kil S.

    1982-01-01

    Eight boys and eight girls from a rural elementary school participated in the investigation. Specific heuristics were adopted from Polya; and the students selected represented two substages of Piaget's concrete operational stage. Five hypotheses were generated, based on observed results and the study's theoretical rationale. (MP)

  3. Heuristic Decision Making in Network Linking

    NARCIS (Netherlands)

    M.J.W. Harmsen - Van Hout (Marjolein); B.G.C. Dellaert (Benedict); P.J.J. Herings (Jean-Jacques)

    2015-01-01

    textabstractNetwork formation among individuals constitutes an important part of many OR processes, but relatively little is known about how individuals make their linking decisions in networks. This article provides an investigation of heuristic effects in individual linking decisions for

  4. Investigating Heuristic Evaluation: A Case Study.

    Science.gov (United States)

    Goldman, Kate Haley; Bendoly, Laura

    When museum professionals speak of evaluating a web site, they primarily mean formative evaluation, and by that they primarily mean testing the usability of the site. In the for-profit world, usability testing is a multi-million dollar industry, while non-profits often rely on far too few dollars to do too much. Hence, heuristic evaluation is one…

  5. Internal Medicine residents use heuristics to estimate disease probability

    Directory of Open Access Journals (Sweden)

    Sen Phang

    2015-12-01

    Conclusions: Our findings suggest that despite previous exposure to the use of Bayesian reasoning, residents use heuristics, such as the representative heuristic and anchoring with adjustment, to estimate probabilities. Potential reasons for attribute substitution include the relative cognitive ease of heuristics vs. Bayesian reasoning or perhaps residents in their clinical practice use gist traces rather than precise probability estimates when diagnosing.

  6. Heuristics Made Easy: An Effort-Reduction Framework

    Science.gov (United States)

    Shah, Anuj K.; Oppenheimer, Daniel M.

    2008-01-01

    In this article, the authors propose a new framework for understanding and studying heuristics. The authors posit that heuristics primarily serve the purpose of reducing the effort associated with a task. As such, the authors propose that heuristics can be classified according to a small set of effort-reduction principles. The authors use this…

  7. A Variable-Selection Heuristic for K-Means Clustering.

    Science.gov (United States)

    Brusco, Michael J.; Cradit, J. Dennis

    2001-01-01

    Presents a variable selection heuristic for nonhierarchical (K-means) cluster analysis based on the adjusted Rand index for measuring cluster recovery. Subjected the heuristic to Monte Carlo testing across more than 2,200 datasets. Results indicate that the heuristic is extremely effective at eliminating masking variables. (SLD)

  8. Heuristic Diagrams as a Tool to Teach History of Science

    Science.gov (United States)

    Chamizo, Jose A.

    2012-01-01

    The graphic organizer called here heuristic diagram as an improvement of Gowin's Vee heuristic is proposed as a tool to teach history of science. Heuristic diagrams have the purpose of helping students (or teachers, or researchers) to understand their own research considering that asks and problem-solving are central to scientific activity. The…

  9. Advances in molecular modeling of human cytochrome P450 polymorphism.

    Science.gov (United States)

    Martiny, Virginie Y; Miteva, Maria A

    2013-11-01

    Cytochrome P450 (CYP) is a supergene family of metabolizing enzymes involved in the phase I metabolism of drugs and endogenous compounds. CYP oxidation often leads to inactive drug metabolites or to highly toxic or carcinogenic metabolites involved in adverse drug reactions (ADR). During the last decade, the impact of CYP polymorphism in various drug responses and ADR has been demonstrated. Of the drugs involved in ADR, 56% are metabolized by polymorphic phase I metabolizing enzymes, 86% among them being CYP. Here, we review the major CYP polymorphic forms, their impact for drug response and current advances in molecular modeling of CYP polymorphism. We focus on recent studies exploring CYP polymorphism performed by the use of sequence-based and/or protein-structure-based computational approaches. The importance of understanding the molecular mechanisms related to CYP polymorphism and drug response at the atomic level is outlined. © 2013.

  10. Towards structural models of molecular recognition in olfactory receptors.

    Science.gov (United States)

    Afshar, M; Hubbard, R E; Demaille, J

    1998-02-01

    The G protein coupled receptors (GPCR) are an important class of proteins that act as signal transducers through the cytoplasmic membrane. Understanding the structure and activation mechanism of these proteins is crucial for understanding many different aspects of cellular signalling. The olfactory receptors correspond to the largest family of GPCRs. Very little is known about how the structures of the receptors govern the specificity of interaction which enables identification of particular odorant molecules. In this paper, we review recent developments in two areas of molecular modelling: methods for modelling the configuration of trans-membrane helices and methods for automatic docking of ligands into receptor structures. We then show how a subset of these methods can be combined to construct a model of a rat odorant receptor interacting with lyral for which experimental data are available. This modelling can help us make progress towards elucidating the specificity of interactions between receptors and odorant molecules.

  11. Application of the heuristically based GPT theory to termohydraulic problems

    International Nuclear Information System (INIS)

    Alvim, A.C.M.

    1988-01-01

    Application of heuristically based generalized perturbation theory (GPT) to the thermohydraulic (generally nonlinear) field is here illustrated. After a short description of the general methodology, the (linear) equations governing the importance function relevant to a generic multichannel problem are derived, within the physical model adopted in the COBRA IV-I Code. These equations are put in a form which should benefit of the calculational scheme of the original COBRA Code in the sense that only minor changes of it (mostly implying physical constants and source terms redefinitions) should be necessary for their solutions. (author) [pt

  12. MetaPIGA v2.0: maximum likelihood large phylogeny estimation using the metapopulation genetic algorithm and other stochastic heuristics.

    Science.gov (United States)

    Helaers, Raphaël; Milinkovitch, Michel C

    2010-07-15

    The development, in the last decade, of stochastic heuristics implemented in robust application softwares has made large phylogeny inference a key step in most comparative studies involving molecular sequences. Still, the choice of a phylogeny inference software is often dictated by a combination of parameters not related to the raw performance of the implemented algorithm(s) but rather by practical issues such as ergonomics and/or the availability of specific functionalities. Here, we present MetaPIGA v2.0, a robust implementation of several stochastic heuristics for large phylogeny inference (under maximum likelihood), including a Simulated Annealing algorithm, a classical Genetic Algorithm, and the Metapopulation Genetic Algorithm (metaGA) together with complex substitution models, discrete Gamma rate heterogeneity, and the possibility to partition data. MetaPIGA v2.0 also implements the Likelihood Ratio Test, the Akaike Information Criterion, and the Bayesian Information Criterion for automated selection of substitution models that best fit the data. Heuristics and substitution models are highly customizable through manual batch files and command line processing. However, MetaPIGA v2.0 also offers an extensive graphical user interface for parameters setting, generating and running batch files, following run progress, and manipulating result trees. MetaPIGA v2.0 uses standard formats for data sets and trees, is platform independent, runs in 32 and 64-bits systems, and takes advantage of multiprocessor and multicore computers. The metaGA resolves the major problem inherent to classical Genetic Algorithms by maintaining high inter-population variation even under strong intra-population selection. Implementation of the metaGA together with additional stochastic heuristics into a single software will allow rigorous optimization of each heuristic as well as a meaningful comparison of performances among these algorithms. MetaPIGA v2.0 gives access both to high

  13. MetaPIGA v2.0: maximum likelihood large phylogeny estimation using the metapopulation genetic algorithm and other stochastic heuristics

    Directory of Open Access Journals (Sweden)

    Milinkovitch Michel C

    2010-07-01

    Full Text Available Abstract Background The development, in the last decade, of stochastic heuristics implemented in robust application softwares has made large phylogeny inference a key step in most comparative studies involving molecular sequences. Still, the choice of a phylogeny inference software is often dictated by a combination of parameters not related to the raw performance of the implemented algorithm(s but rather by practical issues such as ergonomics and/or the availability of specific functionalities. Results Here, we present MetaPIGA v2.0, a robust implementation of several stochastic heuristics for large phylogeny inference (under maximum likelihood, including a Simulated Annealing algorithm, a classical Genetic Algorithm, and the Metapopulation Genetic Algorithm (metaGA together with complex substitution models, discrete Gamma rate heterogeneity, and the possibility to partition data. MetaPIGA v2.0 also implements the Likelihood Ratio Test, the Akaike Information Criterion, and the Bayesian Information Criterion for automated selection of substitution models that best fit the data. Heuristics and substitution models are highly customizable through manual batch files and command line processing. However, MetaPIGA v2.0 also offers an extensive graphical user interface for parameters setting, generating and running batch files, following run progress, and manipulating result trees. MetaPIGA v2.0 uses standard formats for data sets and trees, is platform independent, runs in 32 and 64-bits systems, and takes advantage of multiprocessor and multicore computers. Conclusions The metaGA resolves the major problem inherent to classical Genetic Algorithms by maintaining high inter-population variation even under strong intra-population selection. Implementation of the metaGA together with additional stochastic heuristics into a single software will allow rigorous optimization of each heuristic as well as a meaningful comparison of performances among these

  14. Validating clustering of molecular dynamics simulations using polymer models

    Directory of Open Access Journals (Sweden)

    Phillips Joshua L

    2011-11-01

    Full Text Available Abstract Background Molecular dynamics (MD simulation is a powerful technique for sampling the meta-stable and transitional conformations of proteins and other biomolecules. Computational data clustering has emerged as a useful, automated technique for extracting conformational states from MD simulation data. Despite extensive application, relatively little work has been done to determine if the clustering algorithms are actually extracting useful information. A primary goal of this paper therefore is to provide such an understanding through a detailed analysis of data clustering applied to a series of increasingly complex biopolymer models. Results We develop a novel series of models using basic polymer theory that have intuitive, clearly-defined dynamics and exhibit the essential properties that we are seeking to identify in MD simulations of real biomolecules. We then apply spectral clustering, an algorithm particularly well-suited for clustering polymer structures, to our models and MD simulations of several intrinsically disordered proteins. Clustering results for the polymer models provide clear evidence that the meta-stable and transitional conformations are detected by the algorithm. The results for the polymer models also help guide the analysis of the disordered protein simulations by comparing and contrasting the statistical properties of the extracted clusters. Conclusions We have developed a framework for validating the performance and utility of clustering algorithms for studying molecular biopolymer simulations that utilizes several analytic and dynamic polymer models which exhibit well-behaved dynamics including: meta-stable states, transition states, helical structures, and stochastic dynamics. We show that spectral clustering is robust to anomalies introduced by structural alignment and that different structural classes of intrinsically disordered proteins can be reliably discriminated from the clustering results. To our

  15. Heuristic Evaluation of E-Learning Courses: A Comparative Analysis of Two E-Learning Heuristic Sets

    Science.gov (United States)

    Zaharias, Panagiotis; Koutsabasis, Panayiotis

    2012-01-01

    Purpose: The purpose of this paper is to discuss heuristic evaluation as a method for evaluating e-learning courses and applications and more specifically to investigate the applicability and empirical use of two customized e-learning heuristic protocols. Design/methodology/approach: Two representative e-learning heuristic protocols were chosen…

  16. Artificial Intelligence: Bayesian versus Heuristic Method for Diagnostic Decision Support.

    Science.gov (United States)

    Elkin, Peter L; Schlegel, Daniel R; Anderson, Michael; Komm, Jordan; Ficheur, Gregoire; Bisson, Leslie

    2018-04-01

    Evoking strength is one of the important contributions of the field of Biomedical Informatics to the discipline of Artificial Intelligence. The University at Buffalo's Orthopedics Department wanted to create an expert system to assist patients with self-diagnosis of knee problems and to thereby facilitate referral to the right orthopedic subspecialist. They had two independent sports medicine physicians review 469 cases. A board-certified orthopedic sports medicine practitioner, L.B., reviewed any disagreements until a gold standard diagnosis was reached. For each case, the patients entered 126 potential answers to 26 questions into a Web interface. These were modeled by an expert sports medicine physician and the answers were reviewed by L.B. For each finding, the clinician specified the sensitivity (term frequency) and both specificity (Sp) and the heuristic evoking strength (ES). Heuristics are methods of reasoning with only partial evidence. An expert system was constructed that reflected the posttest odds of disease-ranked list for each case. We compare the accuracy of using Sp to that of using ES (original model, p  < 0.0008; term importance * disease importance [DItimesTI] model, p  < 0.0001: Wilcoxon ranked sum test). For patient referral assignment, Sp in the DItimesTI model was superior to the use of ES. By the fifth diagnosis, the advantage was lost and so there is no difference between the techniques when serving as a reminder system. Schattauer GmbH Stuttgart.

  17. A molecular-thermodynamic model for polyelectrolyte solutions

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, J.; Liu, H.; Hu, Y. [Thermodynamics Research Laboratory, East China University of Science and Technology, Shanghai 200237 (China); Prausnitz, J.M. [Department of Chemical Engineering, University of California, Berkeley, and Chemical Sciences Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720 (United States)

    1998-01-01

    Polyelectrolyte solutions are modeled as freely tangent-jointed, charged hard-sphere chains and corresponding counterions in a continuum medium with permitivity {var_epsilon}. By adopting the sticky-point model, the Helmholtz function for polyelectrolyte solutions is derived through the r-particle cavity-correlation function (CCF) for chains of sticky, charged hard spheres. The r-CCF is approximated by a product of effective nearest-neighbor two-particle CCFs; these are determined from the hypernetted-chain and mean-spherical closures (HNC/MSA) inside and outside the hard core, respectively, for the integral equation theory for electrolytes. The colligative properties are given as explicit functions of a scaling parameter {Gamma} that can be estimated by a simple iteration procedure. Osmotic pressures, osmotic coefficients, and activity coefficients are calculated for model solutions with various chain lengths. They are in good agreement with molecular simulation and experimental results. {copyright} {ital 1998 American Institute of Physics.}

  18. Structural and Molecular Modeling Features of P2X Receptors

    Directory of Open Access Journals (Sweden)

    Luiz Anastacio Alves

    2014-03-01

    Full Text Available Currently, adenosine 5'-triphosphate (ATP is recognized as the extracellular messenger that acts through P2 receptors. P2 receptors are divided into two subtypes: P2Y metabotropic receptors and P2X ionotropic receptors, both of which are found in virtually all mammalian cell types studied. Due to the difficulty in studying membrane protein structures by X-ray crystallography or NMR techniques, there is little information about these structures available in the literature. Two structures of the P2X4 receptor in truncated form have been solved by crystallography. Molecular modeling has proven to be an excellent tool for studying ionotropic receptors. Recently, modeling studies carried out on P2X receptors have advanced our knowledge of the P2X receptor structure-function relationships. This review presents a brief history of ion channel structural studies and shows how modeling approaches can be used to address relevant questions about P2X receptors.

  19. Identifying product development crises: The potential of adaptive heuristics

    DEFF Research Database (Denmark)

    Münzberger, C.; Stingl, Verena; Oehmen, Josef

    2017-01-01

    This paper introduces adaptive heuristics as a tool to identify crises in design projects and highlights potential applications of these heuristics as decision support tool for crisis identification. Crises may emerge slowly or suddenly, and often have ambiguous signals. Thus the identification...... for the application of heuristics in design sciences. To achieve this, the paper compares crises to 'business as usual', and presents sixteen indicators for emerging crises. These indicators are potential cues for adaptive heuristics. Specifically three adaptive heuristics, One-single-cue, Fast-and-Frugal-Trees...

  20. Learning process mapping heuristics under stochastic sampling overheads

    Science.gov (United States)

    Ieumwananonthachai, Arthur; Wah, Benjamin W.

    1991-01-01

    A statistical method was developed previously for improving process mapping heuristics. The method systematically explores the space of possible heuristics under a specified time constraint. Its goal is to get the best possible heuristics while trading between the solution quality of the process mapping heuristics and their execution time. The statistical selection method is extended to take into consideration the variations in the amount of time used to evaluate heuristics on a problem instance. The improvement in performance is presented using the more realistic assumption along with some methods that alleviate the additional complexity.

  1. Application of Molecular Modeling to Urokinase Inhibitors Development

    Directory of Open Access Journals (Sweden)

    V. B. Sulimov

    2014-01-01

    Full Text Available Urokinase-type plasminogen activator (uPA plays an important role in the regulation of diverse physiologic and pathologic processes. Experimental research has shown that elevated uPA expression is associated with cancer progression, metastasis, and shortened survival in patients, whereas suppression of proteolytic activity of uPA leads to evident decrease of metastasis. Therefore, uPA has been considered as a promising molecular target for development of anticancer drugs. The present study sets out to develop the new selective uPA inhibitors using computer-aided structural based drug design methods. Investigation involves the following stages: computer modeling of the protein active site, development and validation of computer molecular modeling methods: docking (SOL program, postprocessing (DISCORE program, direct generalized docking (FLM program, and the application of the quantum chemical calculations (MOPAC package, search of uPA inhibitors among molecules from databases of ready-made compounds to find new uPA inhibitors, and design of new chemical structures and their optimization and experimental examination. On the basis of known uPA inhibitors and modeling results, 18 new compounds have been designed, calculated using programs mentioned above, synthesized, and tested in vitro. Eight of them display inhibitory activity and two of them display activity about 10 μM.

  2. Cross-link guided molecular modeling with ROSETTA.

    Directory of Open Access Journals (Sweden)

    Abdullah Kahraman

    Full Text Available Chemical cross-links identified by mass spectrometry generate distance restraints that reveal low-resolution structural information on proteins and protein complexes. The technology to reliably generate such data has become mature and robust enough to shift the focus to the question of how these distance restraints can be best integrated into molecular modeling calculations. Here, we introduce three workflows for incorporating distance restraints generated by chemical cross-linking and mass spectrometry into ROSETTA protocols for comparative and de novo modeling and protein-protein docking. We demonstrate that the cross-link validation and visualization software Xwalk facilitates successful cross-link data integration. Besides the protocols we introduce XLdb, a database of chemical cross-links from 14 different publications with 506 intra-protein and 62 inter-protein cross-links, where each cross-link can be mapped on an experimental structure from the Protein Data Bank. Finally, we demonstrate on a protein-protein docking reference data set the impact of virtual cross-links on protein docking calculations and show that an inter-protein cross-link can reduce on average the RMSD of a docking prediction by 5.0 Å. The methods and results presented here provide guidelines for the effective integration of chemical cross-link data in molecular modeling calculations and should advance the structural analysis of particularly large and transient protein complexes via hybrid structural biology methods.

  3. New models and molecular markers in evaluation of developmental toxicity

    International Nuclear Information System (INIS)

    Huuskonen, Hannele

    2005-01-01

    Mammalian and non-mammalian embryos and embryonic stem cells may be used as models in mechanistic studies and in testing embryotoxicity of compounds. In addition to conventional culture methods, genetic modifications and use of molecular markers offer significant advantages in mechanistic studies as well as in developing new test methods for embryotoxicity. Zebrafish model has been used for a long time and at present several applications are available. It is an easy vertebral non-mammalian model, whose genome is largely known and several genetic modifications are easily constructed to study gene expression or knocked down genes. Fluorescent marker proteins can be used also in zebrafish to indicate gene activation in transgenic models. Chemical genetics approach has been developed using zebrafish model. This is a new approach to screen small molecules that regulate signaling pathways. Embryonic stem cells have been used in mechanistic studies and mouse embryonic stem cell test has been validated to study embryotoxicity in vitro. This method has been improved using quantitative measurements of molecular endpoints by real-time RT-PCR or fluorescent activated cell sorting methods (FACS). Methods facilitating differentiation to several different cell types are available. We have studied preimplantation mouse embryos as a possible model for in vitro testing. In this method, superovulated and in vivo fertilized preimplantation embryos were collected at morula stage and cultured up to blastocysts. The mouse preimplantation culture test was improved by quantitative gene expression measurement using two-step real-time RT-PCR methods. New endpoints improve the tests of in vitro embryotoxicity because subjective assessments are replaced by objective measurements. In addition, automation is possible and less time is needed for analysis. Thus, high throughput screening will come possible to test large numbers of compounds

  4. Molecular Simulation towards Efficient and Representative Subsurface Reservoirs Modeling

    KAUST Repository

    Kadoura, Ahmad

    2016-09-01

    This dissertation focuses on the application of Monte Carlo (MC) molecular simulation and Molecular Dynamics (MD) in modeling thermodynamics and flow of subsurface reservoir fluids. At first, MC molecular simulation is proposed as a promising method to replace correlations and equations of state in subsurface flow simulators. In order to accelerate MC simulations, a set of early rejection schemes (conservative, hybrid, and non-conservative) in addition to extrapolation methods through reweighting and reconstruction of pre-generated MC Markov chains were developed. Furthermore, an extensive study was conducted to investigate sorption and transport processes of methane, carbon dioxide, water, and their mixtures in the inorganic part of shale using both MC and MD simulations. These simulations covered a wide range of thermodynamic conditions, pore sizes, and fluid compositions shedding light on several interesting findings. For example, the possibility to have more carbon dioxide adsorbed with more preadsorbed water concentrations at relatively large basal spaces. The dissertation is divided into four chapters. The first chapter corresponds to the introductory part where a brief background about molecular simulation and motivations are given. The second chapter is devoted to discuss the theoretical aspects and methodology of the proposed MC speeding up techniques in addition to the corresponding results leading to the successful multi-scale simulation of the compressible single-phase flow scenario. In chapter 3, the results regarding our extensive study on shale gas at laboratory conditions are reported. At the fourth and last chapter, we end the dissertation with few concluding remarks highlighting the key findings and summarizing the future directions.

  5. Molecular modeling of human neutral sphingomyelinase provides insight into its molecular interactions.

    Science.gov (United States)

    Dinesh; Goswami, Angshumala; Suresh, Panneer Selvam; Thirunavukkarasu, Chinnasamy; Weiergräber, Oliver H; Kumar, Muthuvel Suresh

    2011-01-01

    The neutral sphingomyelinase (N-SMase) is considered a major candidate for mediating the stress-induced production of ceramide, and it plays an important role in cell-cycle arrest, apoptosis, inflammation, and eukaryotic stress responses. Recent studies have identified a small region at the very N-terminus of the 55 kDa tumour necrosis factor receptor (TNF-R55), designated the neutral sphingomyelinase activating domain (NSD) that is responsible for the TNF-induced activation of N-SMase. There is no direct association between TNF-R55 NSD and N-SMase; instead, a protein named factor associated with N-SMase activation (FAN) has been reported to couple the TNF-R55 NSD to N-SMase. Since the three-dimensional fold of N-SMase is still unknown, we have modeled the structure using the protein fold recognition and threading method. Moreover, we propose models for the TNF-R55 NSD as well as the FAN protein in order to study the structural basis of N-SMase activation and regulation. Protein-protein interaction studies suggest that FAN is crucially involved in mediating TNF-induced activation of the N-SMase pathway, which in turn regulates mitogenic and proinflammatory responses. Inhibition of N-SMase may lead to reduction of ceramide levels and hence may provide a novel therapeutic strategy for inflammation and autoimmune diseases. Molecular dynamics (MD) simulations were performed to check the stability of the predicted model and protein-protein complex; indeed, stable RMS deviations were obtained throughout the simulation. Furthermore, in silico docking of low molecular mass ligands into the active site of N-SMase suggests that His135, Glu48, Asp177, and Asn179 residues play crucial roles in this interaction. Based on our results, these ligands are proposed to be potent and selective N-SMase inhibitors, which may ultimately prove useful as lead compounds for drug development.

  6. How Monte Carlo heuristics aid to identify the physical processes of drug release kinetics.

    Science.gov (United States)

    Lecca, Paola

    2018-01-01

    We implement a Monte Carlo heuristic algorithm to model drug release from a solid dosage form. We show that with Monte Carlo simulations it is possible to identify and explain the causes of the unsatisfactory predictive power of current drug release models. It is well known that the power-law, the exponential models, as well as those derived from or inspired by them accurately reproduce only the first 60% of the release curve of a drug from a dosage form. In this study, by using Monte Carlo simulation approaches, we show that these models fit quite accurately almost the entire release profile when the release kinetics is not governed by the coexistence of different physico-chemical mechanisms. We show that the accuracy of the traditional models are comparable with those of Monte Carlo heuristics when these heuristics approximate and oversimply the phenomenology of drug release. This observation suggests to develop and use novel Monte Carlo simulation heuristics able to describe the complexity of the release kinetics, and consequently to generate data more similar to those observed in real experiments. Implementing Monte Carlo simulation heuristics of the drug release phenomenology may be much straightforward and efficient than hypothesizing and implementing from scratch complex mathematical models of the physical processes involved in drug release. Identifying and understanding through simulation heuristics what processes of this phenomenology reproduce the observed data and then formalize them in mathematics may allow avoiding time-consuming, trial-error based regression procedures. Three bullet points, highlighting the customization of the procedure. •An efficient heuristics based on Monte Carlo methods for simulating drug release from solid dosage form encodes is presented. It specifies the model of the physical process in a simple but accurate way in the formula of the Monte Carlo Micro Step (MCS) time interval.•Given the experimentally observed curve of

  7. Socially rational agents in spatial land use planning: a heuristic proposal based negotiation mechanism

    NARCIS (Netherlands)

    Ghavami, S.M.; Taleai, M.; Arentze, T.A.

    2016-01-01

    This paper introduces a novel heuristic based negotiation model for urban land use planning by using multi-agent systems. The model features two kinds of agents: facilitator and advocate. Facilitator agent runs the negotiation according to a certain protocol that defines the procedure. Two roles are

  8. HOMOLOGY MODELING AND MOLECULAR DYNAMICS STUDY OF MYCOBACTERIUM TUBERCULOSIS UREASE

    Directory of Open Access Journals (Sweden)

    Lisnyak Yu. V.

    2017-10-01

    Full Text Available Introduction. M. tuberculosis urease (MTU is an attractive target for chemotherapeutic intervention in tuberculosis by designing new safe and efficient enzyme inhibitors. A prerequisite for designing such inhibitors is an understanding of urease's three-dimensional (3D structure organization. 3D structure of M. tuberculosis urease is unknown. When experimental three-dimensional structure of a protein is not known, homology modeling, the most commonly used computational structure prediction method, is the technique of choice. This paper aimed to build a 3D-structure of M. tuberculosis urease by homology modeling and to study its stability by molecular dynamics simulations. Materials and methods. To build MTU model, five high-resolution X-ray structures of bacterial ureases with three-subunit composition (2KAU, 5G4H, 4UBP, 4СEU, and 4EPB have been selected as templates. For each template five stochastic alignments were created and for each alignment, a three-dimensional model was built. Then, each model was energy minimized and the models were ranked by quality Z-score. The MTU model with highest quality estimation amongst 25 potential models was selected. To further improve structure quality the model was refined by short molecular dynamics simulation that resulted in 20 snapshots which were rated according to their energy and the quality Z-score. The best scoring model having minimum energy was chosen as a final homology model of 3D structure for M. tuberculosis. The final model of MTU was also validated by using PDBsum and QMEAN servers. These checks confirmed good quality of MTU homology model. Results and discussion. Homology model of MTU is a nonamer (homotrimer of heterotrimers, (αβγ3 consisting of 2349 residues. In MTU heterotrimer, sub-units α, β, and γ tightly interact with each other at a surface of approximately 3000 Å2. Sub-unit α contains the enzyme active site with two Ni atoms coordinated by amino acid residues His347, His

  9. Model morphing and sequence assignment after molecular replacement

    Energy Technology Data Exchange (ETDEWEB)

    Terwilliger, Thomas C., E-mail: terwilliger@lanl.gov [Los Alamos National Laboratory, Mail Stop M888, Los Alamos, NM 87545 (United States); Read, Randy J. [University of Cambridge, Cambridge Institute for Medical Research, Cambridge CB2 0XY (United Kingdom); Adams, Paul D. [Lawrence Berkeley National Laboratory, One Cyclotron Road, Bldg 64R0121, Berkeley, CA 94720 (United States); Brunger, Axel T. [Stanford University, 318 Campus Drive West, Stanford, CA 94305 (United States); Afonine, Pavel V. [Lawrence Berkeley National Laboratory, One Cyclotron Road, Bldg 64R0121, Berkeley, CA 94720 (United States); Hung, Li-Wei [Los Alamos National Laboratory, Mail Stop M888, Los Alamos, NM 87545 (United States)

    2013-11-01

    A procedure for model building is described that combines morphing a model to match a density map, trimming the morphed model and aligning the model to a sequence. A procedure termed ‘morphing’ for improving a model after it has been placed in the crystallographic cell by molecular replacement has recently been developed. Morphing consists of applying a smooth deformation to a model to make it match an electron-density map more closely. Morphing does not change the identities of the residues in the chain, only their coordinates. Consequently, if the true structure differs from the working model by containing different residues, these differences cannot be corrected by morphing. Here, a procedure that helps to address this limitation is described. The goal of the procedure is to obtain a relatively complete model that has accurate main-chain atomic positions and residues that are correctly assigned to the sequence. Residues in a morphed model that do not match the electron-density map are removed. Each segment of the resulting trimmed morphed model is then assigned to the sequence of the molecule using information about the connectivity of the chains from the working model and from connections that can be identified from the electron-density map. The procedure was tested by application to a recently determined structure at a resolution of 3.2 Å and was found to increase the number of correctly identified residues in this structure from the 88 obtained using phenix.resolve sequence assignment alone (Terwilliger, 2003 ▶) to 247 of a possible 359. Additionally, the procedure was tested by application to a series of templates with sequence identities to a target structure ranging between 7 and 36%. The mean fraction of correctly identified residues in these cases was increased from 33% using phenix.resolve sequence assignment to 47% using the current procedure. The procedure is simple to apply and is available in the Phenix software package.

  10. Model morphing and sequence assignment after molecular replacement

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Read, Randy J.; Adams, Paul D.; Brunger, Axel T.; Afonine, Pavel V.; Hung, Li-Wei

    2013-01-01

    A procedure for model building is described that combines morphing a model to match a density map, trimming the morphed model and aligning the model to a sequence. A procedure termed ‘morphing’ for improving a model after it has been placed in the crystallographic cell by molecular replacement has recently been developed. Morphing consists of applying a smooth deformation to a model to make it match an electron-density map more closely. Morphing does not change the identities of the residues in the chain, only their coordinates. Consequently, if the true structure differs from the working model by containing different residues, these differences cannot be corrected by morphing. Here, a procedure that helps to address this limitation is described. The goal of the procedure is to obtain a relatively complete model that has accurate main-chain atomic positions and residues that are correctly assigned to the sequence. Residues in a morphed model that do not match the electron-density map are removed. Each segment of the resulting trimmed morphed model is then assigned to the sequence of the molecule using information about the connectivity of the chains from the working model and from connections that can be identified from the electron-density map. The procedure was tested by application to a recently determined structure at a resolution of 3.2 Å and was found to increase the number of correctly identified residues in this structure from the 88 obtained using phenix.resolve sequence assignment alone (Terwilliger, 2003 ▶) to 247 of a possible 359. Additionally, the procedure was tested by application to a series of templates with sequence identities to a target structure ranging between 7 and 36%. The mean fraction of correctly identified residues in these cases was increased from 33% using phenix.resolve sequence assignment to 47% using the current procedure. The procedure is simple to apply and is available in the Phenix software package

  11. New tests of cumulative prospect theory and the priority heuristic

    Directory of Open Access Journals (Sweden)

    Michael H. Birnbaum

    2008-04-01

    Full Text Available Previous tests of cumulative prospect theory (CPT and of the priority heuristic (PH found evidence contradicting these two models of risky decision making. However, those tests were criticized because they had characteristics that might ``trigger'' use of other heuristics. This paper presents new tests that avoid those characteristics. Expected values of the gambles are nearly equal in each choice. In addition, if a person followed expected value (EV, expected utility (EU, CPT, or PH in these tests, she would shift her preferences in the same direction as shifts in EV or EU. In contrast, the transfer of attention exchange model (TAX and a similarity model predict that people will reverse preferences in the opposite direction. Results contradict the PH, even when PH is modified to include a preliminary similarity evaluation using the PH parameters. New tests of probability-consequence interaction were also conducted. Strong interactions were observed, contrary to PH. These results add to the growing bodies of evidence showing that neither CPT nor PH is an accurate description of risky decision making.

  12. Assessing the use of cognitive heuristic representativeness in clinical reasoning.

    Science.gov (United States)

    Payne, Velma L; Crowley, Rebecca S; Crowley, Rebecca

    2008-11-06

    We performed a pilot study to investigate use of the cognitive heuristic Representativeness in clinical reasoning. We tested a set of tasks and assessments to determine whether subjects used the heuristics in reasoning, to obtain initial frequencies of heuristic use and related cognitive errors, and to collect cognitive process data using think-aloud techniques. The study investigates two aspects of the Representativeness heuristic - judging by perceived frequency and representativeness as causal beliefs. Results show that subjects apply both aspects of the heuristic during reasoning, and make errors related to misapplication of these heuristics. Subjects in this study rarely used base rates, showed significant variability in their recall of base rates, demonstrated limited ability to use provided base rates, and favored causal data in diagnosis. We conclude that the tasks and assessments we have developed provide a suitable test-bed to study the cognitive processes underlying heuristic errors.

  13. Assessing Use of Cognitive Heuristic Representativeness in Clinical Reasoning

    Science.gov (United States)

    Payne, Velma L.; Crowley, Rebecca S.

    2008-01-01

    We performed a pilot study to investigate use of the cognitive heuristic Representativeness in clinical reasoning. We tested a set of tasks and assessments to determine whether subjects used the heuristics in reasoning, to obtain initial frequencies of heuristic use and related cognitive errors, and to collect cognitive process data using think-aloud techniques. The study investigates two aspects of the Representativeness heuristic - judging by perceived frequency and representativeness as causal beliefs. Results show that subjects apply both aspects of the heuristic during reasoning, and make errors related to misapplication of these heuristics. Subjects in this study rarely used base rates, showed significant variability in their recall of base rates, demonstrated limited ability to use provided base rates, and favored causal data in diagnosis. We conclude that the tasks and assessments we have developed provide a suitable test-bed to study the cognitive processes underlying heuristic errors. PMID:18999140

  14. Reconsidering "evidence" for fast-and-frugal heuristics.

    Science.gov (United States)

    Hilbig, Benjamin E

    2010-12-01

    In several recent reviews, authors have argued for the pervasive use of fast-and-frugal heuristics in human judgment. They have provided an overview of heuristics and have reiterated findings corroborating that such heuristics can be very valid strategies leading to high accuracy. They also have reviewed previous work that implies that simple heuristics are actually used by decision makers. Unfortunately, concerning the latter point, these reviews appear to be somewhat incomplete. More important, previous conclusions have been derived from investigations that bear some noteworthy methodological limitations. I demonstrate these by proposing a new heuristic and provide some novel critical findings. Also, I review some of the relevant literature often not-or only partially-considered. Overall, although some fast-and-frugal heuristics indeed seem to predict behavior at times, there is little to no evidence for others. More generally, the empirical evidence available does not warrant the conclusion that heuristics are pervasively used.

  15. Structuralism and Its Heuristic Implications.

    Science.gov (United States)

    Greene, Ruth M.

    1984-01-01

    The author defines structuralism (a method for modeling and analyzing event systems in a space-time framework), traces its origins to the work of J. Piaget and M. Fourcault, and discusses its implications for learning. (CL)

  16. Heuristics and representational change in two-move matchstick arithmetic tasks

    Directory of Open Access Journals (Sweden)

    Michael Öllinger

    2006-01-01

    Full Text Available Insight problems are problems where the problem solver struggles to find a solution until * aha! * the solution suddenly appears. Two contemporary theories suggest that insight problems are difficult either because problem solvers begin with an incorrect representation of the problem, or that problem solvers apply inappropriate heuristics to the problem. The relative contributions of representational change and inappropriate heuristics on the process of insight problem solving was studied with a task that required the problem solver to move two matchsticks in order to transform an incorrect arithmetic statement into a correct one. Problem solvers (N = 120 worked on two different types of two-move matchstick arithmetic problems that both varied with respect to the effectiveness of heuristics and to the degree of a necessary representational change of the problem representation. A strong influence of representational change on solution rates was found whereas the influence of heuristics hadminimal effects on solution rates. That is, the difficulty of insight problems within the two-move matchstick arithmetic domain is governed by the degree of representational change required. A model is presented that details representational change as the necessary condition for ensuring that appropriate heuristics can be applied on the proper problem representation.

  17. Statistical molecular design of balanced compound libraries for QSAR modeling.

    Science.gov (United States)

    Linusson, A; Elofsson, M; Andersson, I E; Dahlgren, M K

    2010-01-01

    A fundamental step in preclinical drug development is the computation of quantitative structure-activity relationship (QSAR) models, i.e. models that link chemical features of compounds with activities towards a target macromolecule associated with the initiation or progression of a disease. QSAR models are computed by combining information on the physicochemical and structural features of a library of congeneric compounds, typically assembled from two or more building blocks, and biological data from one or more in vitro assays. Since the models provide information on features affecting the compounds' biological activity they can be used as guides for further optimization. However, in order for a QSAR model to be relevant to the targeted disease, and drug development in general, the compound library used must contain molecules with balanced variation of the features spanning the chemical space believed to be important for interaction with the biological target. In addition, the assays used must be robust and deliver high quality data that are directly related to the function of the biological target and the associated disease state. In this review, we discuss and exemplify the concept of statistical molecular design (SMD) in the selection of building blocks and final synthetic targets (i.e. compounds to synthesize) to generate information-rich, balanced libraries for biological testing and computation of QSAR models.

  18. Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems

    Science.gov (United States)

    Stanton, L. G.; Glosli, J. N.; Murillo, M. S.

    2018-04-01

    Modeling matter across large length scales and timescales using molecular dynamics simulations poses significant challenges. These challenges are typically addressed through the use of precomputed pair potentials that depend on thermodynamic properties like temperature and density; however, many scenarios of interest involve spatiotemporal variations in these properties, and such variations can violate assumptions made in constructing these potentials, thus precluding their use. In particular, when a system is strongly heterogeneous, most of the usual simplifying assumptions (e.g., spherical potentials) do not apply. Here, we present a multiscale approach to orbital-free density functional theory molecular dynamics (OFDFT-MD) simulations that bridges atomic, interionic, and continuum length scales to allow for variations in hydrodynamic quantities in a consistent way. Our multiscale approach enables simulations on the order of micron length scales and 10's of picosecond timescales, which exceeds current OFDFT-MD simulations by many orders of magnitude. This new capability is then used to study the heterogeneous, nonequilibrium dynamics of a heated interface characteristic of an inertial-confinement-fusion capsule containing a plastic ablator near a fuel layer composed of deuterium-tritium ice. At these scales, fundamental assumptions of continuum models are explored; features such as the separation of the momentum fields among the species and strong hydrogen jetting from the plastic into the fuel region are observed, which had previously not been seen in hydrodynamic simulations.

  19. Interactive display of molecular models using a microcomputer system

    Science.gov (United States)

    Egan, J. T.; Macelroy, R. D.

    1980-01-01

    A simple, microcomputer-based, interactive graphics display system has been developed for the presentation of perspective views of wire frame molecular models. The display system is based on a TERAK 8510a graphics computer system with a display unit consisting of microprocessor, television display and keyboard subsystems. The operating system includes a screen editor, file manager, PASCAL and BASIC compilers and command options for linking and executing programs. The graphics program, written in USCD PASCAL, involves the centering of the coordinate system, the transformation of centered model coordinates into homogeneous coordinates, the construction of a viewing transformation matrix to operate on the coordinates, clipping invisible points, perspective transformation and scaling to screen coordinates; commands available include ZOOM, ROTATE, RESET, and CHANGEVIEW. Data file structure was chosen to minimize the amount of disk storage space. Despite the inherent slowness of the system, its low cost and flexibility suggests general applicability.

  20. A heuristic for the inventory management of smart vending machine systems

    Directory of Open Access Journals (Sweden)

    Yang-Byung Park

    2012-12-01

    Full Text Available Purpose: The purpose of this paper is to propose a heuristic for the inventory management of smart vending machine systems with product substitution under the replenishment point, order-up-to level policy and to evaluate its performance.Design/methodology/approach: The heuristic is developed on the basis of the decoupled approach. An integer linear mathematical model is built to determine the number of product storage compartments and replenishment threshold for each smart vending machine in the system and the Clarke and Wright’s savings algorithm is applied to route vehicles for inventory replenishments of smart vending machines that share the same delivery days. Computational experiments are conducted on several small-size test problems to compare the proposed heuristic with the integrated optimization mathematical model with respect to system profit. Furthermore, a sensitivity analysis is carried out on a medium-size test problem to evaluate the effect of the customer service level on system profit using a computer simulation.Findings: The results show that the proposed heuristic yielded pretty good solutions with 5.7% error rate on average compared to the optimal solutions. The proposed heuristic took about 3 CPU minutes on average in the test problems being consisted of 10 five-product smart vending machines. It was confirmed that the system profit is significantly affected by the customer service level.Originality/value: The inventory management of smart vending machine systems is newly treated. Product substitutions are explicitly considered in the model. The proposed heuristic is effective as well as efficient. It can be easily modified for application to various retail vending settings under a vendor-managed inventory scheme with POS system.

  1. A System for Automatically Generating Scheduling Heuristics

    Science.gov (United States)

    Morris, Robert

    1996-01-01

    The goal of this research is to improve the performance of automated schedulers by designing and implementing an algorithm by automatically generating heuristics by selecting a schedule. The particular application selected by applying this method solves the problem of scheduling telescope observations, and is called the Associate Principal Astronomer. The input to the APA scheduler is a set of observation requests submitted by one or more astronomers. Each observation request specifies an observation program as well as scheduling constraints and preferences associated with the program. The scheduler employs greedy heuristic search to synthesize a schedule that satisfies all hard constraints of the domain and achieves a good score with respect to soft constraints expressed as an objective function established by an astronomer-user.

  2. Heuristics and Cognitive Error in Medical Imaging.

    Science.gov (United States)

    Itri, Jason N; Patel, Sohil H

    2018-05-01

    The field of cognitive science has provided important insights into mental processes underlying the interpretation of imaging examinations. Despite these insights, diagnostic error remains a major obstacle in the goal to improve quality in radiology. In this article, we describe several types of cognitive bias that lead to diagnostic errors in imaging and discuss approaches to mitigate cognitive biases and diagnostic error. Radiologists rely on heuristic principles to reduce complex tasks of assessing probabilities and predicting values into simpler judgmental operations. These mental shortcuts allow rapid problem solving based on assumptions and past experiences. Heuristics used in the interpretation of imaging studies are generally helpful but can sometimes result in cognitive biases that lead to significant errors. An understanding of the causes of cognitive biases can lead to the development of educational content and systematic improvements that mitigate errors and improve the quality of care provided by radiologists.

  3. Heuristic program to design Relational Databases

    Directory of Open Access Journals (Sweden)

    Manuel Pereira Rosa

    2009-09-01

    Full Text Available The great development of today’s world determines that the world level of information increases day after day, however, the time allowed to transmit this information in the classrooms has not changed. Thus, the rational work in this respect is more than necessary. Besides, if for the solution of a given type of problem we do not have a working algorism, we have, first to look for a correct solution, then the heuristic programs are of paramount importance to succeed in these aspects. Having into consideration that the design of the database is, essentially, a process of problem resolution, this article aims at proposing a heuristic program for the design of the relating database.

  4. A review of molecular modelling of electric double layer capacitors.

    Science.gov (United States)

    Burt, Ryan; Birkett, Greg; Zhao, X S

    2014-04-14

    Electric double-layer capacitors are a family of electrochemical energy storage devices that offer a number of advantages, such as high power density and long cyclability. In recent years, research and development of electric double-layer capacitor technology has been growing rapidly, in response to the increasing demand for energy storage devices from emerging industries, such as hybrid and electric vehicles, renewable energy, and smart grid management. The past few years have witnessed a number of significant research breakthroughs in terms of novel electrodes, new electrolytes, and fabrication of devices, thanks to the discovery of innovative materials (e.g. graphene, carbide-derived carbon, and templated carbon) and the availability of advanced experimental and computational tools. However, some experimental observations could not be clearly understood and interpreted due to limitations of traditional theories, some of which were developed more than one hundred years ago. This has led to significant research efforts in computational simulation and modelling, aimed at developing new theories, or improving the existing ones to help interpret experimental results. This review article provides a summary of research progress in molecular modelling of the physical phenomena taking place in electric double-layer capacitors. An introduction to electric double-layer capacitors and their applications, alongside a brief description of electric double layer theories, is presented first. Second, molecular modelling of ion behaviours of various electrolytes interacting with electrodes under different conditions is reviewed. Finally, key conclusions and outlooks are given. Simulations on comparing electric double-layer structure at planar and porous electrode surfaces under equilibrium conditions have revealed significant structural differences between the two electrode types, and porous electrodes have been shown to store charge more efficiently. Accurate electrolyte and

  5. A n-vector model for charge transport in molecular semiconductors.

    Science.gov (United States)

    Jackson, Nicholas E; Kohlstedt, Kevin L; Chen, Lin X; Ratner, Mark A

    2016-11-28

    We develop a lattice model utilizing coarse-grained molecular sites to study charge transport in molecular semiconducting materials. The model bridges atomistic descriptions and structureless lattice models by mapping molecular structure onto sets of spatial vectors isomorphic with spin vectors in a classical n-vector Heisenberg model. Specifically, this model incorporates molecular topology-dependent orientational and intermolecular coupling preferences, including the direct inclusion of spatially correlated transfer integrals and site energy disorder. This model contains the essential physics required to explicitly simulate the interplay of molecular topology and correlated structural disorder, and their effect on charge transport. As a demonstration of its utility, we apply this model to analyze the effects of long-range orientational correlations, molecular topology, and intermolecular interaction strength on charge motion in bulk molecular semiconductors.

  6. Planning Routes Across Economic Terrains: Maximizing Utility, Following Heuristics

    Science.gov (United States)

    Zhang, Hang; Maddula, Soumya V.; Maloney, Laurence T.

    2010-01-01

    We designed an economic task to investigate human planning of routes in landscapes where travel in different kinds of terrain incurs different costs. Participants moved their finger across a touch screen from a starting point to a destination. The screen was divided into distinct kinds of terrain and travel within each kind of terrain imposed a cost proportional to distance traveled. We varied costs and spatial configurations of terrains and participants received fixed bonuses minus the total cost of the routes they chose. We first compared performance to a model maximizing gain. All but one of 12 participants failed to adopt least-cost routes and their failure to do so reduced their winnings by about 30% (median value). We tested in detail whether participants’ choices of routes satisfied three necessary conditions (heuristics) for a route to maximize gain. We report failures of one heuristic for 7 out of 12 participants. Last of all, we modeled human performance with the assumption that participants assign subjective utilities to costs and maximize utility. For 7 out 12 participants, the fitted utility function was an accelerating power function of actual cost and for the remaining 5, a decelerating power function. We discuss connections between utility aggregation in route planning and decision under risk. Our task could be adapted to investigate human strategy and optimality of route planning in full-scale landscapes. PMID:21833269

  7. PLANNING ROUTES ACROSS ECONOMIC TERRAINS: MAXIMIZING UTILITY, FOLLOWING HEURISTICS

    Directory of Open Access Journals (Sweden)

    Hang eZhang

    2010-12-01

    Full Text Available We designed an economic task to investigate human planning of routes in landscapes where travel in different kinds of terrain incurs different costs. Participants moved their finger across a touch screen from a starting point to a destination. The screen was divided into distinct kinds of terrain and travel within each kind of terrain imposed a cost proportional to distance traveled. We varied costs and spatial configurations of terrains and participants received fixed bonuses minus the total cost of the routes they chose. We first compared performance to a model maximizing gain. All but one of 12 participants failed to adopt least-cost routes and their failure to do so reduced their winnings by about 30% (median value. We tested in detail whether participants’ choices of routes satisfied three necessary conditions (heuristics for a route to maximize gain. We report failures of one heuristic for 7 out of 12 participants. Last of all, we modeled human performance with the assumption that participants assign subjective utilities to costs and maximize utility. For 7 out 12 participants, the fitted utility function was an accelerating power function of actual cost and for the remaining 5, a decelerating power function. We discuss connections between utility aggregation in route planning and decision under risk. Our task could be adapted to investigate human strategy and optimality of route planning in full-scale landscapes.

  8. A heuristic for efficient data distribution management in distributed simulation

    Science.gov (United States)

    Gupta, Pankaj; Guha, Ratan K.

    2005-05-01

    In this paper, we propose an algorithm for reducing the complexity of region matching and efficient multicasting in data distribution management component of High Level Architecture (HLA) Run Time Infrastructure (RTI). The current data distribution management (DDM) techniques rely on computing the intersection between the subscription and update regions. When a subscription region and an update region of different federates overlap, RTI establishes communication between the publisher and the subscriber. It subsequently routes the updates from the publisher to the subscriber. The proposed algorithm computes the update/subscription regions matching for dynamic allocation of multicast group. It provides new multicast routines that exploit the connectivity of federation by communicating updates regarding interactions and routes information only to those federates that require them. The region-matching problem in DDM reduces to clique-covering problem using the connections graph abstraction where the federations represent the vertices and the update/subscribe relations represent the edges. We develop an abstract model based on connection graph for data distribution management. Using this abstract model, we propose a heuristic for solving the region-matching problem of DDM. We also provide complexity analysis of the proposed heuristics.

  9. Heuristic Evaluation for Novice Programming Systems

    OpenAIRE

    Kölling, Michael; McKay, Fraser

    2016-01-01

    The past few years has seen a proliferation of novice programming tools. The availability of a large number of systems has made it difficult for many users to choose among them. Even for education researchers, comparing the relative quality of these tools, or judging their respective suitability for a given context, is hard in many instances. For designers of such systems, assessing the respective quality of competing design decisions can be equally difficult.\\ud Heuristic evaluation provides...

  10. Heuristics for the economic dispatch problem

    Energy Technology Data Exchange (ETDEWEB)

    Flores, Benjamin Carpio [Centro Nacional de Controle de Energia (CENACE), Mexico, D.F. (Mexico). Dept. de Planificacion Economica de Largo Plazo], E-mail: benjamin.carpo@cfe.gob.mx; Laureano Cruces, A L; Lopez Bracho, R; Ramirez Rodriguez, J. [Universidad Autonoma Metropolitana (UAM), Mexico, D.F. (Brazil). Dept. de Sistemas], Emails: clc@correo.azc.uam.mx, rlb@correo.azc.uam.mx, jararo@correo.azc.uam.mx

    2009-07-01

    This paper presents GRASP (Greedy Randomized Adaptive Search Procedure), Simulated Annealing (SAA), Genetic (GA), and Hybrid Genetic (HGA) Algorithms for the economic dispatch problem (EDP), considering non-convex cost functions and dead zones the only restrictions, showing the results obtained. We also present parameter settings that are specifically applicable to the EDP, and a comparative table of results for each heuristic. It is shown that these methods outperform the classical methods without the need to assume convexity of the target function. (author)

  11. Entrepreneurial Learning, Heuristics and Venture Creation

    OpenAIRE

    RAUF, MIAN SHAMS; ZAINULLAH, MOHAMMAD

    2009-01-01

    After rigorous criticism on trait approach and with the emergence of behavioral approach in entrepreneurship during 1980s, the researchers started to introduce learning and cognitive theories in entrepreneurship to describe and explain the dynamic nature of entrepreneurship. Many researchers have described venture creation as a core and the single most important element of entrepreneurship. This thesis will discuss and present the role of entrepreneurial learning and heuristics in venture cre...

  12. MINIMIZING THE PREPARATION TIME OF A TUBES MACHINE: EXACT SOLUTION AND HEURISTICS

    Directory of Open Access Journals (Sweden)

    Robinson S.V. Hoto

    Full Text Available ABSTRACT In this paper we optimize the preparation time of a tubes machine. Tubes are hard tubes made by gluing strips of paper that are packed in paper reels, and some of them may be reused between the production of one and another tube. We present a mathematical model for the minimization of changing reels and movements and also implementations for the heuristics Nearest Neighbor, an improvement of a nearest neighbor (Best Nearest Neighbor, refinements of the Best Nearest Neighbor heuristic and a heuristic of permutation called Best Configuration using the IDE (integrated development environment WxDev C++. The results obtained by simulations improve the one used by the company.

  13. FocusHeuristics - expression-data-driven network optimization and disease gene prediction.

    Science.gov (United States)

    Ernst, Mathias; Du, Yang; Warsow, Gregor; Hamed, Mohamed; Endlich, Nicole; Endlich, Karlhans; Murua Escobar, Hugo; Sklarz, Lisa-Madeleine; Sender, Sina; Junghanß, Christian; Möller, Steffen; Fuellen, Georg; Struckmann, Stephan

    2017-02-16

    To identify genes contributing to disease phenotypes remains a challenge for bioinformatics. Static knowledge on biological networks is often combined with the dynamics observed in gene expression levels over disease development, to find markers for diagnostics and therapy, and also putative disease-modulatory drug targets and drugs. The basis of current methods ranges from a focus on expression-levels (Limma) to concentrating on network characteristics (PageRank, HITS/Authority Score), and both (DeMAND, Local Radiality). We present an integrative approach (the FocusHeuristics) that is thoroughly evaluated based on public expression data and molecular disease characteristics provided by DisGeNet. The FocusHeuristics combines three scores, i.e. the log fold change and another two, based on the sum and difference of log fold changes of genes/proteins linked in a network. A gene is kept when one of the scores to which it contributes is above a threshold. Our FocusHeuristics is both, a predictor for gene-disease-association and a bioinformatics method to reduce biological networks to their disease-relevant parts, by highlighting the dynamics observed in expression data. The FocusHeuristics is slightly, but significantly better than other methods by its more successful identification of disease-associated genes measured by AUC, and it delivers mechanistic explanations for its choice of genes.

  14. Exact and Heuristic Algorithms for Runway Scheduling

    Science.gov (United States)

    Malik, Waqar A.; Jung, Yoon C.

    2016-01-01

    This paper explores the Single Runway Scheduling (SRS) problem with arrivals, departures, and crossing aircraft on the airport surface. Constraints for wake vortex separations, departure area navigation separations and departure time window restrictions are explicitly considered. The main objective of this research is to develop exact and heuristic based algorithms that can be used in real-time decision support tools for Air Traffic Control Tower (ATCT) controllers. The paper provides a multi-objective dynamic programming (DP) based algorithm that finds the exact solution to the SRS problem, but may prove unusable for application in real-time environment due to large computation times for moderate sized problems. We next propose a second algorithm that uses heuristics to restrict the search space for the DP based algorithm. A third algorithm based on a combination of insertion and local search (ILS) heuristics is then presented. Simulation conducted for the east side of Dallas/Fort Worth International Airport allows comparison of the three proposed algorithms and indicates that the ILS algorithm performs favorably in its ability to find efficient solutions and its computation times.

  15. The affect heuristic in occupational safety.

    Science.gov (United States)

    Savadori, Lucia; Caovilla, Jessica; Zaniboni, Sara; Fraccaroli, Franco

    2015-07-08

    The affect heuristic is a rule of thumb according to which, in the process of making a judgment or decision, people use affect as a cue. If a stimulus elicits positive affect then risks associated to that stimulus are viewed as low and benefits as high; conversely, if the stimulus elicits negative affect, then risks are perceived as high and benefits as low. The basic tenet of this study is that affect heuristic guides worker's judgment and decision making in a risk situation. The more the worker likes her/his organization the less she/he will perceive the risks as high. A sample of 115 employers and 65 employees working in small family agricultural businesses completed a questionnaire measuring perceived safety costs, psychological safety climate, affective commitment and safety compliance. A multi-sample structural analysis supported the thesis that safety compliance can be explained through an affect-based heuristic reasoning, but only for employers. Positive affective commitment towards their family business reduced employers' compliance with safety procedures by increasing the perceived cost of implementing them.

  16. A general heuristic for genome rearrangement problems.

    Science.gov (United States)

    Dias, Ulisses; Galvão, Gustavo Rodrigues; Lintzmayer, Carla Négri; Dias, Zanoni

    2014-06-01

    In this paper, we present a general heuristic for several problems in the genome rearrangement field. Our heuristic does not solve any problem directly, it is rather used to improve the solutions provided by any non-optimal algorithm that solve them. Therefore, we have implemented several algorithms described in the literature and several algorithms developed by ourselves. As a whole, we implemented 23 algorithms for 9 well known problems in the genome rearrangement field. A total of 13 algorithms were implemented for problems that use the notions of prefix and suffix operations. In addition, we worked on 5 algorithms for the classic problem of sorting by transposition and we conclude the experiments by presenting results for 3 approximation algorithms for the sorting by reversals and transpositions problem and 2 approximation algorithms for the sorting by reversals problem. Another algorithm with better approximation ratio can be found for the last genome rearrangement problem, but it is purely theoretical with no practical implementation. The algorithms we implemented in addition to our heuristic lead to the best practical results in each case. In particular, we were able to improve results on the sorting by transpositions problem, which is a very special case because many efforts have been made to generate algorithms with good results in practice and some of these algorithms provide results that equal the optimum solutions in many cases. Our source codes and benchmarks are freely available upon request from the authors so that it will be easier to compare new approaches against our results.

  17. When decision heuristics and science collide.

    Science.gov (United States)

    Yu, Erica C; Sprenger, Amber M; Thomas, Rick P; Dougherty, Michael R

    2014-04-01

    The ongoing discussion among scientists about null-hypothesis significance testing and Bayesian data analysis has led to speculation about the practices and consequences of "researcher degrees of freedom." This article advances this debate by asking the broader questions that we, as scientists, should be asking: How do scientists make decisions in the course of doing research, and what is the impact of these decisions on scientific conclusions? We asked practicing scientists to collect data in a simulated research environment, and our findings show that some scientists use data collection heuristics that deviate from prescribed methodology. Monte Carlo simulations show that data collection heuristics based on p values lead to biases in estimated effect sizes and Bayes factors and to increases in both false-positive and false-negative rates, depending on the specific heuristic. We also show that using Bayesian data collection methods does not eliminate these biases. Thus, our study highlights the little appreciated fact that the process of doing science is a behavioral endeavor that can bias statistical description and inference in a manner that transcends adherence to any particular statistical framework.

  18. An Innovative Heuristic in Multi-Item Replenishment Problem for One Warehouse and N Retailers

    Directory of Open Access Journals (Sweden)

    Yugowati Praharsi

    2014-01-01

    Full Text Available Joint replenishment problem (JRP is a type of inventory model which aims to minimize the total inventory cost consisting of major ordering cost, minor ordering cost and inventory holding cost. Different from previous papers, this study considers one warehouse, multi items and N retailers. An innovative heuristic approach is developed to solve the problem. In this paper, we consider a multi echelon inventory system and seek to find a balance between the order cost and the inventory holding costs at each installation. The computational results show that the innovative heuristic provides a near exact optimal solution, but is more efficient in terms of the computational time and the iteration number.

  19. Fracture of Carbon Nanotube - Amorphous Carbon Composites: Molecular Modeling

    Science.gov (United States)

    Jensen, Benjamin D.; Wise, Kristopher E.; Odegard, Gregory M.

    2015-01-01

    Carbon nanotubes (CNTs) are promising candidates for use as reinforcements in next generation structural composite materials because of their extremely high specific stiffness and strength. They cannot, however, be viewed as simple replacements for carbon fibers because there are key differences between these materials in areas such as handling, processing, and matrix design. It is impossible to know for certain that CNT composites will represent a significant advance over carbon fiber composites before these various factors have been optimized, which is an extremely costly and time intensive process. This work attempts to place an upper bound on CNT composite mechanical properties by performing molecular dynamics simulations on idealized model systems with a reactive forcefield that permits modeling of both elastic deformations and fracture. Amorphous carbon (AC) was chosen for the matrix material in this work because of its structural simplicity and physical compatibility with the CNT fillers. It is also much stiffer and stronger than typical engineering polymer matrices. Three different arrangements of CNTs in the simulation cell have been investigated: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. The SWNT and MWNT array systems are clearly idealizations, but the SWNT bundle system is a step closer to real systems in which individual tubes aggregate into large assemblies. The effect of chemical crosslinking on composite properties is modeled by adding bonds between the CNTs and AC. The balance between weakening the CNTs and improving fiber-matrix load transfer is explored by systematically varying the extent of crosslinking. It is, of course, impossible to capture the full range of deformation and fracture processes that occur in real materials with even the largest atomistic molecular dynamics simulations. With this limitation in mind, the simulation results reported here provide a plausible upper limit on

  20. Molecular modeling used to evaluate CYP2C9-dependent metabolism: homology modeling, molecular dynamics and docking simulations.

    Science.gov (United States)

    Mendieta-Wejebe, Jessica E; Correa-Basurto, José; García-Segovia, Erika M; Ceballos-Cancino, Gisela; Rosales-Hernández, Martha C

    2011-07-01

    Cytochrome P450 (CYP) 2C9 is the principal isoform of the CYP2C subfamily in the human liver and is involved in the oxidation of several endogenous and xenobiotic compounds, including many therapeutic drugs. The metabolism of drugs by CYP2C9 can yield either safe or toxic products, which may be related to the recognition and binding modes of the substrates to this isoform. These interactions can be studied using in silico methods such as quantum chemistry, molecular dynamics and docking simulations, which can also be useful for predicting the structure of metabolites. In these types of studies, the ligand and the protein must be tridimensional models; thus, the protein can be built by homology modeling or retrieved from the Protein Data Bank. Therefore, the current review emphasizes the importance of using in silico methods to predict the metabolism of CYP2C9 because these computational tools have allowed the description of the principal characteristics of the active site of this isoform at the molecular level and the chemical properties of its ligands.

  1. "The Gaze Heuristic:" Biography of an Adaptively Rational Decision Process.

    Science.gov (United States)

    Hamlin, Robert P

    2017-04-01

    This article is a case study that describes the natural and human history of the gaze heuristic. The gaze heuristic is an interception heuristic that utilizes a single input (deviation from a constant angle of approach) repeatedly as a task is performed. Its architecture, advantages, and limitations are described in detail. A history of the gaze heuristic is then presented. In natural history, the gaze heuristic is the only known technique used by predators to intercept prey. In human history the gaze heuristic was discovered accidentally by Royal Air Force (RAF) fighter command just prior to World War II. As it was never discovered by the Luftwaffe, the technique conferred a decisive advantage upon the RAF throughout the war. After the end of the war in America, German technology was combined with the British heuristic to create the Sidewinder AIM9 missile, the most successful autonomous weapon ever built. There are no plans to withdraw it or replace its guiding gaze heuristic. The case study demonstrates that the gaze heuristic is a specific heuristic type that takes a single best input at the best time (take the best 2 ). Its use is an adaptively rational response to specific, rapidly evolving decision environments that has allowed those animals/humans/machines who use it to survive, prosper, and multiply relative to those who do not. Copyright © 2017 Cognitive Science Society, Inc.

  2. Exploring the boundaries of molecular modeling : a study of nanochannels and transmembrane proteins

    NARCIS (Netherlands)

    Spijker, P.

    2009-01-01

    Many interesting physical and biological phenomena can be investigated using molecular modeling techniques, either theoretically or by using computer simulation methods, such as molecular dynamics and Monte Carlo simulations. Due to the increasing power of computer processing units, these simulation

  3. Model morphing and sequence assignment after molecular replacement.

    Science.gov (United States)

    Terwilliger, Thomas C; Read, Randy J; Adams, Paul D; Brunger, Axel T; Afonine, Pavel V; Hung, Li-Wei

    2013-11-01

    A procedure termed `morphing' for improving a model after it has been placed in the crystallographic cell by molecular replacement has recently been developed. Morphing consists of applying a smooth deformation to a model to make it match an electron-density map more closely. Morphing does not change the identities of the residues in the chain, only their coordinates. Consequently, if the true structure differs from the working model by containing different residues, these differences cannot be corrected by morphing. Here, a procedure that helps to address this limitation is described. The goal of the procedure is to obtain a relatively complete model that has accurate main-chain atomic positions and residues that are correctly assigned to the sequence. Residues in a morphed model that do not match the electron-density map are removed. Each segment of the resulting trimmed morphed model is then assigned to the sequence of the molecule using information about the connectivity of the chains from the working model and from connections that can be identified from the electron-density map. The procedure was tested by application to a recently determined structure at a resolution of 3.2 Å and was found to increase the number of correctly identified residues in this structure from the 88 obtained using phenix.resolve sequence assignment alone (Terwilliger, 2003) to 247 of a possible 359. Additionally, the procedure was tested by application to a series of templates with sequence identities to a target structure ranging between 7 and 36%. The mean fraction of correctly identified residues in these cases was increased from 33% using phenix.resolve sequence assignment to 47% using the current procedure. The procedure is simple to apply and is available in the Phenix software package.

  4. Penjadwalan Produksi Garment Menggunakan Algoritma Heuristic Pour

    Directory of Open Access Journals (Sweden)

    Rizal Rachman

    2018-04-01

    Full Text Available Abstrak Penjadwalan merupakan suatu kegiatan pengalokasian sumber daya yang terbatas untuk mengerjakan sejumlah pekerjaan. Proses penjadwalan timbul jika terdapat keterbatasan sumber daya yang dimiliki, karena pada saat ini perusahaan menerapkan sistem penjadwalan manual dimana dengan penjadwalan tersebut masih terdapat beberapa produk yang terlewati sehingga menyebabkan keterlambatan dalam proses produksi, aturan ini sering tidak menguntungkan bagi order yang membutuhkan waktu proses pendek karena apabila order itu berada dibelakang antrian maka harus menunggu lama sebelum diproses dan menyebabkan waktu penyelesaian seluruh order menjadi panjang, sehingga diperlukan adanya pengaturan sumber-sumber daya yang ada secara efisien. Adapun dasar perhitungan Penjadwalan dengan menggunakan algoritma Heuristic Pour. Tahapan-tahapan penelitian terdiri dari pengumpulan data, perhitungan waktu standar, perhitungan total waktu proses berdasarkan job, penjadwalan dengan metode awal perusahaan, penjadwalan dengan metode Heuristik Pour. Berdasarkan hasil penjadwalan menggunakan Heuristik Pour diperoleh penghematan dibanding dengan metode perusahaan saat ini, sehingga dapat digunakan sebagai alternatif metode dalam melakukan penjadwalan pengerjaan proses produksi di perusahaan Garment tersebut. Kata kunci: Penjadwalan Produksi, Algoritma, Heuristic Pour. Abstract Scheduling is a limited resource allocation activity to do a number of jobs. The scheduling process arises if there are limited resources available, because at this time the company implement a manual scheduling system where the scheduling is still there are some products passed so as to cause delays in the production process, this rule is often not profitable for orders that require short processing time because if the order is behind the queue then it must wait a long time before it is processed and cause the completion time of all orders to be long, so it is necessary to regulate the existing

  5. Bayesian molecular design with a chemical language model

    Science.gov (United States)

    Ikebata, Hisaki; Hongo, Kenta; Isomura, Tetsu; Maezono, Ryo; Yoshida, Ryo

    2017-04-01

    The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techniques. The method involves two different types of prediction; the forward and backward predictions. The objective of the forward prediction is to create a set of machine learning models on various properties of a given molecule. Inverting the trained forward models through Bayes' law, we derive a posterior distribution for the backward prediction, which is conditioned by a desired property requirement. Exploring high-probability regions of the posterior with a sequential Monte Carlo technique, molecules that exhibit the desired properties can computationally be created. One major difficulty in the computational creation of molecules is the exclusion of the occurrence of chemically unfavorable structures. To circumvent this issue, we derive a chemical language model that acquires commonly occurring patterns of chemical fragments through natural language processing of ASCII strings of existing compounds, which follow the SMILES chemical language notation. In the backward prediction, the trained language model is used to refine chemical strings such that the properties of the resulting structures fall within the desired property region while chemically unfavorable structures are successfully removed. The present method is demonstrated through the design of small organic molecules with the property requirements on HOMO-LUMO gap and internal energy. The R package iqspr is available at the CRAN repository.

  6. Insights into channel dysfunction from modelling and molecular dynamics simulations.

    Science.gov (United States)

    Musgaard, Maria; Paramo, Teresa; Domicevica, Laura; Andersen, Ole Juul; Biggin, Philip C

    2018-04-01

    Developments in structural biology mean that the number of different ion channel structures has increased significantly in recent years. Structures of ion channels enable us to rationalize how mutations may lead to channelopathies. However, determining the structures of ion channels is still not trivial, especially as they necessarily exist in many distinct functional states. Therefore, the use of computational modelling can provide complementary information that can refine working hypotheses of both wild type and mutant ion channels. The simplest but still powerful tool is homology modelling. Many structures are available now that can provide suitable templates for many different types of ion channels, allowing a full three-dimensional interpretation of mutational effects. These structural models, and indeed the structures themselves obtained by X-ray crystallography, and more recently cryo-electron microscopy, can be subjected to molecular dynamics simulations, either as a tool to help explore the conformational dynamics in detail or simply as a means to refine the models further. Here we review how these approaches have been used to improve our understanding of how diseases might be linked to specific mutations in ion channel proteins. This article is part of the Special Issue entitled 'Channelopathies.' Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

  7. Development and Evaluation of Amino Acid Molecular Models

    Directory of Open Access Journals (Sweden)

    Aparecido R. Silva

    2007-05-01

    Full Text Available The comprehension of structure and function of proteins has a tight relationshipwith the development of structural biology. However, biochemistry students usuallyfind difficulty to visualize the structures when they use only schematic drawings ofdidactic books. The representation of three-dimensional structures of somebiomolecules with ludic models, built with representative units, have supplied tothe students and teachers a successfully experience to better visualize andcorrelate the structures to the real molecules. The present work shows thedeveloped models and the process to produce the representative units of the mainamino acids in industrial scale. The design and applicability of the representativeunits were discussed with many teachers and some suggestions wereimplemented to the models. The preliminary evaluation and perspective ofutilization by researchers show that the work is in the right direction. At the actualstage, the models are defined, prototypes were made and will be presented in thismeeting. The moulds for the units are at the final stage of construction and trial inspecialized tool facilities. The last term will consist of an effective evaluation of thedidactic tool for the teaching/learning process in Structural Molecular Biology. Theevaluation protocol is being elaborated containing simple and objective questions,similar to those used in research on science teaching.

  8. Mechanical Properties of Nanostructured Materials Determined Through Molecular Modeling Techniques

    Science.gov (United States)

    Clancy, Thomas C.; Gates, Thomas S.

    2005-01-01

    The potential for gains in material properties over conventional materials has motivated an effort to develop novel nanostructured materials for aerospace applications. These novel materials typically consist of a polymer matrix reinforced with particles on the nanometer length scale. In this study, molecular modeling is used to construct fully atomistic models of a carbon nanotube embedded in an epoxy polymer matrix. Functionalization of the nanotube which consists of the introduction of direct chemical bonding between the polymer matrix and the nanotube, hence providing a load transfer mechanism, is systematically varied. The relative effectiveness of functionalization in a nanostructured material may depend on a variety of factors related to the details of the chemical bonding and the polymer structure at the nanotube-polymer interface. The objective of this modeling is to determine what influence the details of functionalization of the carbon nanotube with the polymer matrix has on the resulting mechanical properties. By considering a range of degree of functionalization, the structure-property relationships of these materials is examined and mechanical properties of these models are calculated using standard techniques.

  9. Spin models for the single molecular magnet Mn12-AC

    Science.gov (United States)

    Al-Saqer, Mohamad A.

    2005-11-01

    The single molecular magnet (SMM) Mn12-AC attracted the attention of scientists since the discovery of its magnetic hystereses which are accompanied by sudden jumps in magnetic moments at low temperature. Unlike conventional bulk magnets, hysteresis in SMMs is of molecular origin. This qualifies them as candidates for next generation of high density storage media where a molecule which is at most few nanometers in size can be used to store a bit of information. However, the jumps in these hystereses, due to spin tunneling, can lead to undesired loss of information. Mn12-AC molecule contains twelve magnetic ions antiferromagnetically coupled by exchanges leading to S = 10 ground state manifold. The magnetic ions are surrounded by ligands which isolate them magnetically from neighboring molecules. The lowest state of S = 9 manifold is believed to lie at about 40 K above the ground state. Therefore, at low temperatures, the molecule is considered as a single uncoupled moment of spin S = 10. Such model has been used widely to understand phenomena exhibited by the molecule at low temperatures including the tunneling of its spin, while a little attention has been paid for the multi-spin nature of the molecule. Using the 8-spin model, we demonstrate that in order to understand the phenomena of tunneling, a full spin description of the molecule is required. We utilized a calculation scheme where a fraction of energy levels are used in the calculations and the influence of levels having higher energy is neglected. From the dependence of tunnel splittings on the number of states include, we conclude that models based on restricting the number of energy levels (single-spin and 8-spin models) lead to unreliable results of tunnel splitting calculations. To attack the full 12-spin model, we employed the Davidson algorithm to calculated lowest energy levels produced by exchange interactions and single ion anisotropies. The model reproduces the anisotropy properties at low

  10. Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model

    Science.gov (United States)

    Pean, C.; Rotenberg, B.; Simon, P.; Salanne, M.

    2016-09-01

    We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitor. The organic electrolyte consists in 1-ethyl-3-methylimidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at equilibrium, for various applied voltages. This allows us to determine the relevant thermodynamic (capacitance) and transport (in-pore resistivities) properties. These quantities are then injected in a transmission line model for testing its ability to predict the charging properties of the device. The results from this macroscopic model are in good agreement with non-equilibrium molecular dynamics simulations, which validates its use for interpreting electrochemical impedance experiments.

  11. Heuristic introduction to estimation methods

    International Nuclear Information System (INIS)

    Feeley, J.J.; Griffith, J.M.

    1982-08-01

    The methods and concepts of optimal estimation and control have been very successfully applied in the aerospace industry during the past 20 years. Although similarities exist between the problems (control, modeling, measurements) in the aerospace and nuclear power industries, the methods and concepts have found only scant acceptance in the nuclear industry. Differences in technical language seem to be a major reason for the slow transfer of estimation and control methods to the nuclear industry. Therefore, this report was written to present certain important and useful concepts with a minimum of specialized language. By employing a simple example throughout the report, the importance of several information and uncertainty sources is stressed and optimal ways of using or allowing for these sources are presented. This report discusses optimal estimation problems. A future report will discuss optimal control problems

  12. Heuristic for Task-Worker Assignment with Varying Learning Slopes

    Directory of Open Access Journals (Sweden)

    Wipawee Tharmmaphornphilas

    2010-04-01

    Full Text Available Fashion industry has variety products, so the multi-skilled workers are required to improve flexibility in production and assignment. Generally the supervisor will assign task to the workers based on skill and skill levels of worker. Since in fashion industry new product styles are launched more frequently and the order size tends to be smaller, the workers always learn when the raw material and the production process changes. Consequently they require less time to produce the succeeding units of a task based on their learning ability. Since the workers have both experience and inexperience workers, so each worker has different skill level and learning ability. Consequently, the assignment which assumed constant skill level is not proper to use. This paper proposes a task-worker assignment considering worker skill levels and learning abilities. Processing time of each worker changes along production period due to a worker learning ability. We focus on a task-worker assignment in a fashion industry where tasks are ordered in series; the number of tasks is greater than the number of workers. Therefore, workers can perform multiple assignments followed the precedence restriction as an assembly line balancing problem. The problem is formulated in an integer linear programming model with objective to minimize makespan. A heuristic is proposed to determine the lower bound (LB and the upper bound (UB of the problem and the best assignment is determined. The performance of the heuristic method is tested by comparing quality of solution and computational time to optimal solutions.

  13. First Principles Modelling of Shape Memory Alloys Molecular Dynamics Simulations

    CERN Document Server

    Kastner, Oliver

    2012-01-01

    Materials sciences relate the macroscopic properties of materials to their microscopic structure and postulate the need for holistic multiscale research. The investigation of shape memory alloys is a prime example in this regard. This particular class of materials exhibits strong coupling of temperature, strain and stress, determined by solid state phase transformations of their metallic lattices. The present book presents a collection of simulation studies of this behaviour. Employing conceptually simple but comprehensive models, the fundamental material properties of shape memory alloys are qualitatively explained from first principles. Using contemporary methods of molecular dynamics simulation experiments, it is shown how microscale dynamics may produce characteristic macroscopic material properties. The work is rooted in the materials sciences of shape memory alloys and  covers  thermodynamical, micro-mechanical  and crystallographical aspects. It addresses scientists in these research fields and thei...

  14. A simplified tether model for molecular motor transporting cargo

    International Nuclear Information System (INIS)

    Fang-Zhen, Li; Li-Chun, Jiang

    2010-01-01

    Molecular motors are proteins or protein complexes which function as transporting engines in biological cells. This paper models the tether between motor and its cargo as a symmetric linear potential. Different from Elston and Peskin's work for which performance of the system was discussed only in some limiting cases, this study produces analytic solutions of the problem for general cases by simplifying the transport system into two physical states, which makes it possible to discuss the dynamics of the motor–cargo system in detail. It turns out that the tether strength between motor and cargo should be greater than a threshold or the motor will fail to transport the cargo, which was not discussed by former researchers yet. Value of the threshold depends on the diffusion coefficients of cargo and motor and also on the strength of the Brownian ratchets dragging the system. The threshold approaches a finite constant when the strength of the ratchet tends to infinity. (general)

  15. Temperature Effect on Micelle Formation: Molecular Thermodynamic Model Revisited.

    Science.gov (United States)

    Khoshnood, Atefeh; Lukanov, Boris; Firoozabadi, Abbas

    2016-03-08

    Temperature affects the aggregation of macromolecules such as surfactants, polymers, and proteins in aqueous solutions. The effect on the critical micelle concentration (CMC) is often nonmonotonic. In this work, the effect of temperature on the micellization of ionic and nonionic surfactants in aqueous solutions is studied using a molecular thermodynamic model. Previous studies based on this technique have predicted monotonic behavior for ionic surfactants. Our investigation shows that the choice of tail transfer energy to describe the hydrophobic effect between the surfactant tails and the polar solvent molecules plays a key role in the predicted CMC. We modify the tail transfer energy by taking into account the effect of the surfactant head on the neighboring methylene group. The modification improves the description of the CMC and the predicted micellar size for aqueous solutions of sodium n-alkyl sulfate, dodecyl trimethylammonium bromide (DTAB), and n-alkyl polyoxyethylene. The new tail transfer energy describes the nonmonotonic behavior of CMC versus temperature. In the DTAB-water system, we redefine the head size by including the methylene group, next to the nitrogen, in the head. The change in the head size along with our modified tail transfer energy improves the CMC and aggregation size prediction significantly. Tail transfer is a dominant energy contribution in micellar and microemulsion systems. It also promotes the adsorption of surfactants at fluid-fluid interfaces and affects the formation of adsorbed layer at fluid-solid interfaces. Our proposed modifications have direct applications in the thermodynamic modeling of the effect of temperature on molecular aggregation, both in the bulk and at the interfaces.

  16. Computer aided molecular design with combined molecular modeling and group contribution

    DEFF Research Database (Denmark)

    Harper, Peter Mathias; Gani, Rafiqul; Kolar, Petr

    1999-01-01

    Computer-aided molecular design (CAMD) provides a means for determining molecules or mixtures of molecules (CAMMD) having a desirable set of physicochemical properties. The application range of CAMD is restricted due to limitations on the complexity of the generated molecular structures and on th......Computer-aided molecular design (CAMD) provides a means for determining molecules or mixtures of molecules (CAMMD) having a desirable set of physicochemical properties. The application range of CAMD is restricted due to limitations on the complexity of the generated molecular structures...

  17. A three-stage heuristic for harvest scheduling with access road network development

    Science.gov (United States)

    Mark M. Clark; Russell D. Meller; Timothy P. McDonald

    2000-01-01

    In this article we present a new model for the scheduling of forest harvesting with spatial and temporal constraints. Our approach is unique in that we incorporate access road network development into the harvest scheduling selection process. Due to the difficulty of solving the problem optimally, we develop a heuristic that consists of a solution construction stage...

  18. AM: An Artificial Intelligence Approach to Discovery in Mathematics as Heuristic Search

    Science.gov (United States)

    1976-07-01

    deficiency . The idea of "Intuitions" facets was a flop. Intuitions were meant to model reality, at least little pieces of it, so that AM could...Discovery in Mathematic, as Heuristic Search -323- s Tk2 ** Check examples of Single-ADD, because many examples have recently been found, but not yet

  19. A HYBRID HEURISTIC ALGORITHM FOR THE CLUSTERED TRAVELING SALESMAN PROBLEM

    Directory of Open Access Journals (Sweden)

    Mário Mestria

    2016-04-01

    Full Text Available ABSTRACT This paper proposes a hybrid heuristic algorithm, based on the metaheuristics Greedy Randomized Adaptive Search Procedure, Iterated Local Search and Variable Neighborhood Descent, to solve the Clustered Traveling Salesman Problem (CTSP. Hybrid Heuristic algorithm uses several variable neighborhood structures combining the intensification (using local search operators and diversification (constructive heuristic and perturbation routine. In the CTSP, the vertices are partitioned into clusters and all vertices of each cluster have to be visited contiguously. The CTSP is -hard since it includes the well-known Traveling Salesman Problem (TSP as a special case. Our hybrid heuristic is compared with three heuristics from the literature and an exact method. Computational experiments are reported for different classes of instances. Experimental results show that the proposed hybrid heuristic obtains competitive results within reasonable computational time.

  20. Storage costs and heuristics interact to produce patterns of aphasic sentence comprehension performance.

    Science.gov (United States)

    Clark, David Glenn

    2012-01-01

    Despite general agreement that aphasic individuals exhibit difficulty understanding complex sentences, the nature of sentence complexity itself is unresolved. In addition, aphasic individuals appear to make use of heuristic strategies for understanding sentences. This research is a comparison of predictions derived from two approaches to the quantification of sentence complexity, one based on the hierarchical structure of sentences, and the other based on dependency locality theory (DLT). Complexity metrics derived from these theories are evaluated under various assumptions of heuristic use. A set of complexity metrics was derived from each general theory of sentence complexity and paired with assumptions of heuristic use. Probability spaces were generated that summarized the possible patterns of performance across 16 different sentence structures. The maximum likelihood of comprehension scores of 42 aphasic individuals was then computed for each probability space and the expected scores from the best-fitting points in the space were recorded for comparison to the actual scores. Predictions were then compared using measures of fit quality derived from linear mixed effects models. All three of the metrics that provide the most consistently accurate predictions of patient scores rely on storage costs based on the DLT. Patients appear to employ an Agent-Theme heuristic, but vary in their tendency to accept heuristically generated interpretations. Furthermore, the ability to apply the heuristic may be degraded in proportion to aphasia severity. DLT-derived storage costs provide the best prediction of sentence comprehension patterns in aphasia. Because these costs are estimated by counting incomplete syntactic dependencies at each point in a sentence, this finding suggests that aphasia is associated with reduced availability of cognitive resources for maintaining these dependencies.

  1. Molecular Physiology of Root System Architecture in Model Grasses

    Science.gov (United States)

    Hixson, K.; Ahkami, A. H.; Anderton, C.; Veličković, D.; Myers, G. L.; Chrisler, W.; Lindenmaier, R.; Fang, Y.; Yabusaki, S.; Rosnow, J. J.; Farris, Y.; Khan, N. E.; Bernstein, H. C.; Jansson, C.

    2017-12-01

    Unraveling the molecular and physiological mechanisms involved in responses of Root System Architecture (RSA) to abiotic stresses and shifts in microbiome structure is critical to understand and engineer plant-microbe-soil interactions in the rhizosphere. In this study, accessions of Brachypodium distachyon Bd21 (C3 model grass) and Setaria viridis A10.1 (C4 model grass) were grown in phytotron chambers under current and elevated CO2 levels. Detailed growth stage-based phenotypic analysis revealed different above- and below-ground morphological and physiological responses in C3 and C4 grasses to enhanced CO2 levels. Based on our preliminary results and by screening values of total biomass, water use efficiency, root to shoot ratio, RSA parameters and net assimilation rates, we postulated a three-phase physiological mechanism, i.e. RootPlus, BiomassPlus and YieldPlus phases, for grass growth under elevated CO2 conditions. Moreover, this comprehensive set of morphological and process-based observations are currently in use to develop, test, and calibrate biophysical whole-plant models and in particular to simulate leaf-level photosynthesis at various developmental stages of C3 and C4 using the model BioCro. To further link the observed phenotypic traits at the organismal level to tissue and molecular levels, and to spatially resolve the origin and fate of key metabolites involved in primary carbohydrate metabolism in different root sections, we complement root phenotypic observations with spatial metabolomics data using mass spectrometry imaging (MSI) methods. Focusing on plant-microbe interactions in the rhizosphere, six bacterial strains with plant growth promoting features are currently in use in both gel-based and soil systems to screen root growth and development in Brachypodium. Using confocal microscopy, GFP-tagged bacterial systems are utilized to study the initiation of different root types of RSA, including primary root (PR), coleoptile node axile root (CNR

  2. A grouping hyper-heuristic framework: application on graph colouring

    OpenAIRE

    Elhag, Anas; Özcan, Ender

    2015-01-01

    Grouping problems are hard to solve combinatorial optimisation problems which require partitioning of objects into a minimum number of subsets while a given objective is simultaneously optimised. Selection hyper-heuristics are high level general purpose search methodologies that operate on a space formed by a set of low level heuristics rather than solutions. Most of the recently proposed selection hyper-heuristics are iterative and make use of two key methods which are employed successively;...

  3. Identifying Onboarding Heuristics for Free-to-Play Mobile Games

    DEFF Research Database (Denmark)

    Thomsen, Line Ebdrup; Weigert Petersen, Falko; Drachen, Anders

    2016-01-01

    a set of heuristics for the design of onboarding phases in mobile games is presented. The heuristics are identified by a lab-based mixed-methods experiment, utilizing lightweight psycho-physiological measures together with self-reported player responses, across three titles that cross the genres...... of puzzle games, base builders and arcade games, and utilize different onboarding phase design approaches. Results showcase how heuristics can be used to design engaging onboarding phases in mobile games....

  4. The recognition heuristic : A review of theory and tests

    OpenAIRE

    Pachur, T.; Todd, P.; Gigerenzer, G.; Schooler, L.; Goldstein, D.

    2011-01-01

    The recognition heuristic is a prime example of how, by exploiting a match between mind and environment, a simple mental strategy can lead to efficient decision making. The proposal of the heuristic initiated a debate about the processes underlying the use of recognition in decision making. We review research addressing four key aspects of the recognition heuristic: (a) that recognition is often an ecologically valid cue; (b) that people often follow recognition when making inferences; (c) th...

  5. A heuristic evaluation of the Facebook's advertising tool beacon

    OpenAIRE

    Jamal, A; Cole, M

    2009-01-01

    Interface usability is critical to the successful adoption of information systems. The aim of this study is to evaluate interface of Facebook's advertising tool Beacon by using privacy heuristics [4]. Beacon represents an interesting case study because of the negative media and user backlash it received. The findings of heuristic evaluation suggest violation of privacy heuristics [4]. Here, analysis identified concerns about user choice and consent, integrity and security of data, and awarene...

  6. Interliminal Design: Understanding cognitive heuristics to mitigate design distortion

    OpenAIRE

    Andrew McCollough; DeAunne Denmark; Donald Harker

    2014-01-01

    Cognitive heuristics are mental shortcuts adapted over time to enable rapid interpretation of our complex environment. They are intrinsic to human cognition and resist modification. Heuristics applied outside the context to which they are best suited are termed cognitive bias, and are the cause of systematic errors in judgment and reasoning. As both a cognitive and intuitive discipline, design by individuals is vulnerable to context-inappropriate heuristic usage. Designing in groups can act p...

  7. State analysis of BOP using statistical and heuristic methods

    International Nuclear Information System (INIS)

    Heo, Gyun Young; Chang, Soon Heung

    2003-01-01

    Under the deregulation environment, the performance enhancement of BOP in nuclear power plants is being highlighted. To analyze performance level of BOP, we use the performance test procedures provided from an authorized institution such as ASME. However, through plant investigation, it was proved that the requirements of the performance test procedures about the reliability and quantity of sensors was difficult to be satisfied. As a solution of this, state analysis method that are the expanded concept of signal validation, was proposed on the basis of the statistical and heuristic approaches. Authors recommended the statistical linear regression model by analyzing correlation among BOP parameters as a reference state analysis method. Its advantage is that its derivation is not heuristic, it is possible to calculate model uncertainty, and it is easy to apply to an actual plant. The error of the statistical linear regression model is below 3% under normal as well as abnormal system states. Additionally a neural network model was recommended since the statistical model is impossible to apply to the validation of all of the sensors and is sensitive to the outlier that is the signal located out of a statistical distribution. Because there are a lot of sensors need to be validated in BOP, wavelet analysis (WA) were applied as a pre-processor for the reduction of input dimension and for the enhancement of training accuracy. The outlier localization capability of WA enhanced the robustness of the neural network. The trained neural network restored the degraded signals to the values within ±3% of the true signals

  8. A tight-binding model of the transmission probability through a molecular junction; a single molecule vs. a molecular layer

    International Nuclear Information System (INIS)

    Landau, A.; Nitzan, A.

    2006-01-01

    Full Text: Molecular electronics, one of the major fields of the current effort in nano-science, may be de ed as the study of electronic behaviors, devices and applications that depend on the properties of matter at the molecular scale. If the miniaturization trend of microelectronic devices is to continue, elements such as transistors and contacts will soon shrink to single molecules. The promise of these new technological breakthroughs has been major driving force in this ld. Moreover, the consideration of molecular systems as electronic devices has raised new fundamental questions. In particular, while traditional quantum chemistry deals with electronically closed systems, we now face problems involving molecular systems that are open to their electronic environment, moreover, function in far from equilibrium situations. A generic molecular junction is made of two electrodes connected by a molecular spacer that takes the form of a molecular chain of varying length or a molecular layer of varying thickness. We use a simple nearest-neighbors tight-biding model with the non-equilibrium Green's function (NEGF) method to investigate and compare between a self-assembled monolayer (SAM), finite molecular layer (FML), and single molecule (SM) chemisorption to a surface of a metal substrate. In addition, we examine the difference in the transmission probability through a SAM, FML and SM sandwiched between two metallic electrodes. Dramatic differences are observed between the SM, FML and SAM density of electronic states and transmission functions. In addition, we analyze the effects of changing different physical parameters such as molecule-substrate interaction, molecule-molecule interactions, etc; interesting effects that pertain to the conduction properties of single molecules and molecular layers are observed. Intriguing results are attained when we investigate the commensurability of the SAM with the metallic surface

  9. Heuristic Portfolio Trading Rules with Capital Gain Taxes

    DEFF Research Database (Denmark)

    Fischer, Marcel; Gallmeyer, Michael

    in some cases. Overlaying simple tax trading heuristics on these trading strategies improves out-of-sample performance. In particular, the 1/N trading strategy's welfare gains improve when a variety of tax trading heuristics are also imposed. For medium to large transaction costs, no trading strategy can...... outperform a 1/N trading strategy augmented with a tax heuristic, not even the most tax- and transaction-cost efficient buy-and-hold strategy. Overall, the best strategy is 1/N augmented with a heuristic that allows for a fixed deviation in absolute portfolio weights. Our results show that the best trading...

  10. Intelligent process mapping through systematic improvement of heuristics

    Science.gov (United States)

    Ieumwananonthachai, Arthur; Aizawa, Akiko N.; Schwartz, Steven R.; Wah, Benjamin W.; Yan, Jerry C.

    1992-01-01

    The present system for automatic learning/evaluation of novel heuristic methods applicable to the mapping of communication-process sets on a computer network has its basis in the testing of a population of competing heuristic methods within a fixed time-constraint. The TEACHER 4.1 prototype learning system implemented or learning new postgame analysis heuristic methods iteratively generates and refines the mappings of a set of communicating processes on a computer network. A systematic exploration of the space of possible heuristic methods is shown to promise significant improvement.

  11. Modelling the Molecular Transportation of Subcutaneously Injected Salubrinal

    Directory of Open Access Journals (Sweden)

    Andy Chen

    2011-01-01

    Full Text Available For the subcutaneous administration of a chemical agent (salubrinal, we constructed a mathematical model of molecule transportation and subsequently evaluated the kinetics of diffusion, convection, and molecular turnover. Salubrinal is a potential therapeutic agent that can reduce cellular damage and death. The understanding of its temporal profiles in local tissue as well as in a whole body is important to develop a proper strategy for its administration. Here, the diffusion and convection kinetics was formulated using partial and ordinary differential equations in one- and three-dimensional (semi-spherical coordinates. Several key parameters including an injection velocity, a diffusion coefficient, thickness of subcutaneous tissue, and a permeability factor at the tissue-blood boundary were estimated from experimental data in rats. With reference to analytical solutions in a simplified model without convection, numerical solutions revealed that the diffusion coefficient and thickness of subcutaneous tissue determined the timing of the peak concentration in the plasma, and its magnitude was dictated by the permeability factor. Furthermore, the initial velocity, induced by needle injection, elevated an immediate transport of salubrinal at t < 1h. The described analysis with a combination of partial and ordinary differential equations contributes to the prediction of local and systemic effects and the understanding of the transportation mechanism of salubrinal and other agents.

  12. Using heuristic search for optimizing maintenance plans

    International Nuclear Information System (INIS)

    Mutanen, Teemu

    2012-01-01

    This work addresses the maintenance action selection process. Maintenance personnel need to evaluate maintenance actions and costs to keep the machines in working condition. Group of actions are evaluated together as maintenance plans. The maintenance plans as output provide information to the user about which actions to take if any and what future actions should be prepared for. The heuristic search method is implemented as part of general use toolbox for analysis of measurements from movable work machines. Impacts from machine's usage restrictions and maintenance activities are analysed. The results show that once put on a temporal perspective, the prioritized order of the actions is different and provide additional information to the user.

  13. Efficient heuristics for the Rural Postman Problem

    Directory of Open Access Journals (Sweden)

    GW Groves

    2005-06-01

    Full Text Available A local search framework for the (undirected Rural Postman Problem (RPP is presented in this paper. The framework allows local search approaches that have been applied successfully to the well–known Travelling Salesman Problem also to be applied to the RPP. New heuristics for the RPP, based on this framework, are introduced and these are capable of solving significantly larger instances of the RPP than have been reported in the literature. Test results are presented for a number of benchmark RPP instances in a bid to compare efficiency and solution quality against known methods.

  14. Advances in heuristic signal processing and applications

    CERN Document Server

    Chatterjee, Amitava; Siarry, Patrick

    2013-01-01

    There have been significant developments in the design and application of algorithms for both one-dimensional signal processing and multidimensional signal processing, namely image and video processing, with the recent focus changing from a step-by-step procedure of designing the algorithm first and following up with in-depth analysis and performance improvement to instead applying heuristic-based methods to solve signal-processing problems. In this book the contributing authors demonstrate both general-purpose algorithms and those aimed at solving specialized application problems, with a spec

  15. Heuristics for the Robust Coloring Problem

    Directory of Open Access Journals (Sweden)

    Miguel Ángel Gutiérrez Andrade

    2011-03-01

    Full Text Available Let $G$ and $\\bar{G}$ be complementary graphs. Given a penalty function defined on the edges of $G$, we will say that the rigidity of a $k$-coloring of $G$ is the sum of the penalties of the edges of G joining vertices of the same color. Based on the previous definition, the Robust Coloring Problem (RCP is stated as the search of the minimum rigidity $k$-coloring. In this work a comparison of heuristics based on simulated annealing, GRASP and scatter search is presented. These are the best results for the RCP that have been obtained.

  16. Further heuristics for $k$-means: The merge-and-split heuristic and the $(k,l)$-means

    OpenAIRE

    Nielsen, Frank; Nock, Richard

    2014-01-01

    Finding the optimal $k$-means clustering is NP-hard in general and many heuristics have been designed for minimizing monotonically the $k$-means objective. We first show how to extend Lloyd's batched relocation heuristic and Hartigan's single-point relocation heuristic to take into account empty-cluster and single-point cluster events, respectively. Those events tend to increasingly occur when $k$ or $d$ increases, or when performing several restarts. First, we show that those special events ...

  17. Tangible Models and Haptic Representations Aid Learning of Molecular Biology Concepts

    Science.gov (United States)

    Johannes, Kristen; Powers, Jacklyn; Couper, Lisa; Silberglitt, Matt; Davenport, Jodi

    2016-01-01

    Can novel 3D models help students develop a deeper understanding of core concepts in molecular biology? We adapted 3D molecular models, developed by scientists, for use in high school science classrooms. The models accurately represent the structural and functional properties of complex DNA and Virus molecules, and provide visual and haptic…

  18. Negations in syllogistic reasoning: evidence for a heuristic-analytic conflict.

    Science.gov (United States)

    Stupple, Edward J N; Waterhouse, Eleanor F

    2009-08-01

    An experiment utilizing response time measures was conducted to test dominant processing strategies in syllogistic reasoning with the expanded quantifier set proposed by Roberts (2005). Through adding negations to existing quantifiers it is possible to change problem surface features without altering logical validity. Biases based on surface features such as atmosphere, matching, and the probability heuristics model (PHM; Chater & Oaksford, 1999; Wetherick & Gilhooly, 1995) would not be expected to show variance in response latencies, but participant responses should be highly sensitive to changes in the surface features of the quantifiers. In contrast, according to analytic accounts such as mental models theory and mental logic (e.g., Johnson-Laird & Byrne, 1991; Rips, 1994) participants should exhibit increased response times for negated premises, but not be overly impacted upon by the surface features of the conclusion. Data indicated that the dominant response strategy was based on a matching heuristic, but also provided evidence of a resource-demanding analytic procedure for dealing with double negatives. The authors propose that dual-process theories offer a stronger account of these data whereby participants employ competing heuristic and analytic strategies and fall back on a heuristic response when analytic processing fails.

  19. Near-Optimal Heuristics for Just-In-Time Jobs Maximization in Flow Shop Scheduling

    Directory of Open Access Journals (Sweden)

    Helio Yochihiro Fuchigami

    2018-04-01

    Full Text Available The number of just-in-time jobs maximization in a permutation flow shop scheduling problem is considered. A mixed integer linear programming model to represent the problem as well as solution approaches based on enumeration and constructive heuristics were proposed and computationally implemented. Instances with up to 10 jobs and five machines are solved by the mathematical model in an acceptable running time (3.3 min on average while the enumeration method consumes, on average, 1.5 s. The 10 constructive heuristics proposed show they are practical especially for large-scale instances (up to 100 jobs and 20 machines, with very good-quality results and efficient running times. The best two heuristics obtain near-optimal solutions, with only 0.6% and 0.8% average relative deviations. They prove to be better than adaptations of the NEH heuristic (well-known for providing very good solutions for makespan minimization in flow shop for the considered problem.

  20. Case-Based Reasoning as a Heuristic Selector in a Hyper-Heuristic for Course Timetabling Problems

    OpenAIRE

    Petrovic, Sanja; Qu, Rong

    2002-01-01

    This paper studies Knowledge Discovery (KD) using Tabu Search and Hill Climbing within Case-Based Reasoning (CBR) as a hyper-heuristic method for course timetabling problems. The aim of the hyper-heuristic is to choose the best heuristic(s) for given timetabling problems according to the knowledge stored in the case base. KD in CBR is a 2-stage iterative process on both case representation and the case base. Experimental results are analysed and related research issues for future work are dis...

  1. Computer modeling of properties of complex molecular systems

    Energy Technology Data Exchange (ETDEWEB)

    Kulkova, E.Yu. [Moscow State University of Technology “STANKIN”, Vadkovsky per., 1, Moscow 101472 (Russian Federation); Khrenova, M.G.; Polyakov, I.V. [Lomonosov Moscow State University, Chemistry Department, Leninskie Gory 1/3, Moscow 119991 (Russian Federation); Nemukhin, A.V. [Lomonosov Moscow State University, Chemistry Department, Leninskie Gory 1/3, Moscow 119991 (Russian Federation); N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Kosygina 4, Moscow 119334 (Russian Federation)

    2015-03-10

    Large molecular aggregates present important examples of strongly nonhomogeneous systems. We apply combined quantum mechanics / molecular mechanics approaches that assume treatment of a part of the system by quantum-based methods and the rest of the system with conventional force fields. Herein we illustrate these computational approaches by two different examples: (1) large-scale molecular systems mimicking natural photosynthetic centers, and (2) components of prospective solar cells containing titan dioxide and organic dye molecules. We demonstrate that modern computational tools are capable to predict structures and spectra of such complex molecular aggregates.

  2. Molecular structure based property modeling: Development/ improvement of property models through a systematic property-data-model analysis

    DEFF Research Database (Denmark)

    Hukkerikar, Amol Shivajirao; Sarup, Bent; Sin, Gürkan

    2013-01-01

    models. To make the property-data-model analysis fast and efficient, an approach based on the “molecular structure similarity criteria” to identify molecules (mono-functional, bi-functional, etc.) containing specified set of structural parameters (that is, groups) is employed. The method has been applied...

  3. Membrane re-modelling by BAR domain superfamily proteins via molecular and non-molecular factors.

    Science.gov (United States)

    Nishimura, Tamako; Morone, Nobuhiro; Suetsugu, Shiro

    2018-04-17

    Lipid membranes are structural components of cell surfaces and intracellular organelles. Alterations in lipid membrane shape are accompanied by numerous cellular functions, including endocytosis, intracellular transport, and cell migration. Proteins containing Bin-Amphiphysin-Rvs (BAR) domains (BAR proteins) are unique, because their structures correspond to the membrane curvature, that is, the shape of the lipid membrane. BAR proteins present at high concentration determine the shape of the membrane, because BAR domain oligomers function as scaffolds that mould the membrane. BAR proteins co-operate with various molecular and non-molecular factors. The molecular factors include cytoskeletal proteins such as the regulators of actin filaments and the membrane scission protein dynamin. Lipid composition, including saturated or unsaturated fatty acid tails of phospholipids, also affects the ability of BAR proteins to mould the membrane. Non-molecular factors include the external physical forces applied to the membrane, such as tension and friction. In this mini-review, we will discuss how the BAR proteins orchestrate membrane dynamics together with various molecular and non-molecular factors. © 2018 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

  4. Advances in heuristically based generalized perturbation theory

    International Nuclear Information System (INIS)

    Gandini, A.

    1994-01-01

    A distinctive feature of heuristically based generalized perturbation theory methodology consists in the systematic use of importance conservation concepts. As well known, this use leads to fundamental reciprocity relationship. Instead, the alternative variational and differential one approaches make a consistent use of the properties and adjoint functions. The equivalence between the importance and the adjoint functions have been demonstrated in important cases. There are some instances, however, in which the commonly known operator governing the adjoint function are not adequate. In this paper ways proposed to generalize this rules, as adopted with the heuristic generalized perturbation theory methodology, are illustrated. When applied to the neutron/nuclide field characterizing the core evolution in a power reactor system, in which also an intensive control variable (ρ) is defined, these rules leas to an orthogonality relationship connected to this same control variable. A set of ρ-mode eigenfunctions may be correspondingly defined and an extended concept of reactivity (generalizing that commonly associated with the multiplication factor) proposed as more directly indicative of the controllability of a critical reactor system. (author). 25 refs

  5. A Geographical Heuristic Routing Protocol for VANETs

    Science.gov (United States)

    Urquiza-Aguiar, Luis; Tripp-Barba, Carolina; Aguilar Igartua, Mónica

    2016-01-01

    Vehicular ad hoc networks (VANETs) leverage the communication system of Intelligent Transportation Systems (ITS). Recently, Delay-Tolerant Network (DTN) routing protocols have increased their popularity among the research community for being used in non-safety VANET applications and services like traffic reporting. Vehicular DTN protocols use geographical and local information to make forwarding decisions. However, current proposals only consider the selection of the best candidate based on a local-search. In this paper, we propose a generic Geographical Heuristic Routing (GHR) protocol that can be applied to any DTN geographical routing protocol that makes forwarding decisions hop by hop. GHR includes in its operation adaptations simulated annealing and Tabu-search meta-heuristics, which have largely been used to improve local-search results in discrete optimization. We include a complete performance evaluation of GHR in a multi-hop VANET simulation scenario for a reporting service. Our study analyzes all of the meaningful configurations of GHR and offers a statistical analysis of our findings by means of MANOVA tests. Our results indicate that the use of a Tabu list contributes to improving the packet delivery ratio by around 5% to 10%. Moreover, if Tabu is used, then the simulated annealing routing strategy gets a better performance than the selection of the best node used with carry and forwarding (default operation). PMID:27669254

  6. Effective Heuristics for Capacitated Production Planning with Multiperiod Production and Demand with Forecast Band Refinement

    OpenAIRE

    Philip Kaminsky; Jayashankar M. Swaminathan

    2004-01-01

    In this paper we extend forecast band evolution and capacitated production modelling to the multiperiod demand case. In this model, forecasts of discrete demand for any period are modelled as bands and defined by lower and upper bounds on demand, such that future forecasts lie within the current band. We develop heuristics that utilize knowledge of demand forecast evolution to make production decisions in capacitated production planning environments. In our computational study we explore the ...

  7. Computer simulation of nuclear reactor control by means of heuristic learning controller

    International Nuclear Information System (INIS)

    Bubak, M.; Moscinski, J.

    1976-01-01

    A trial of application of two techniques of Artificial Intelligence: heuristic Programming and Learning Machines Theory for nuclear reactor control is presented. Considering complexity of the mathematical models describing satisfactorily the nuclear reactors, value changes of these models parameters in course of operation, knowledge of some parameters value with too small exactness, there appear diffucluties in the classical approach application for these objects control systems design. The classical approach consists in definition of the permissible control actions set on the base of the set performance index and the object mathematical model. The Artificial Intelligence methods enable construction of the control system, which gets during work an information being a priori inaccessible and uses it for its action change for the control to be the optimum one. Applying these methods we have elaborated the reactor power control system. As the performance index there has been taken the integral of the error square. For the control system there are only accessible: the set power trajectory, the reactor power and the control rod position. The set power trajectory has been divided into time intervals called heuristic intervals. At the beginning of every heuristic interval, on the base of the obtained experience, the control system chooses from the control (heuristic) set the optimum control. The heuristic set it is the set of relations between the control rod rate and the state variables, the set and the obtained power, similar to simplifications applied by nuclear reactors operators. The results obtained for the different control rod rates and different reactor (simulated on the digital computer) show the proper work of the system. (author)

  8. Integrating molecular diagnostics into histopathology training: the Belfast model.

    Science.gov (United States)

    Flynn, C; James, J; Maxwell, P; McQuaid, S; Ervine, A; Catherwood, M; Loughrey, M B; McGibben, D; Somerville, J; McManus, D T; Gray, M; Herron, B; Salto-Tellez, M

    2014-07-01

    Molecular medicine is transforming modern clinical practice, from diagnostics to therapeutics. Discoveries in research are being incorporated into the clinical setting with increasing rapidity. This transformation is also deeply changing the way we practise pathology. The great advances in cell and molecular biology which have accelerated our understanding of the pathogenesis of solid tumours have been embraced with variable degrees of enthusiasm by diverse medical professional specialties. While histopathologists have not been prompt to adopt molecular diagnostics to date, the need to incorporate molecular pathology into the training of future histopathologists is imperative. Our goal is to create, within an existing 5-year histopathology training curriculum, the structure for formal substantial teaching of molecular diagnostics. This specialist training has two main goals: (1) to equip future practising histopathologists with basic knowledge of molecular diagnostics and (2) to create the option for those interested in a subspecialty experience in tissue molecular diagnostics to pursue this training. It is our belief that this training will help to maintain in future the role of the pathologist at the centre of patient care as the integrator of clinical, morphological and molecular information. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

  9. Diffusion in Liquids : Equilibrium Molecular Simulations and Predictive Engineering Models

    NARCIS (Netherlands)

    Liu, X.

    2013-01-01

    The aim of this thesis is to study multicomponent diffusion in liquids using Molecular Dynamics (MD) simulations. Diffusion plays an important role in mass transport processes. In binary systems, mass transfer processes have been studied extensively using both experiments and molecular simulations.

  10. QSAR models based on quantum topological molecular similarity.

    Science.gov (United States)

    Popelier, P L A; Smith, P J

    2006-07-01

    A new method called quantum topological molecular similarity (QTMS) was fairly recently proposed [J. Chem. Inf. Comp. Sc., 41, 2001, 764] to construct a variety of medicinal, ecological and physical organic QSAR/QSPRs. QTMS method uses quantum chemical topology (QCT) to define electronic descriptors drawn from modern ab initio wave functions of geometry-optimised molecules. It was shown that the current abundance of computing power can be utilised to inject realistic descriptors into QSAR/QSPRs. In this article we study seven datasets of medicinal interest : the dissociation constants (pK(a)) for a set of substituted imidazolines , the pK(a) of imidazoles , the ability of a set of indole derivatives to displace [(3)H] flunitrazepam from binding to bovine cortical membranes , the influenza inhibition constants for a set of benzimidazoles , the interaction constants for a set of amides and the enzyme liver alcohol dehydrogenase , the natriuretic activity of sulphonamide carbonic anhydrase inhibitors and the toxicity of a series of benzyl alcohols. A partial least square analysis in conjunction with a genetic algorithm delivered excellent models. They are also able to highlight the active site, of the ligand or the molecule whose structure determines the activity. The advantages and limitations of QTMS are discussed.

  11. Heuristic Optimization for the Discrete Virtual Power Plant Dispatch Problem

    DEFF Research Database (Denmark)

    Petersen, Mette Kirschmeyer; Hansen, Lars Henrik; Bendtsen, Jan Dimon

    2014-01-01

    We consider a Virtual Power Plant, which is given the task of dispatching a fluctuating power supply to a portfolio of flexible consumers. The flexible consumers are modeled as discrete batch processes, and the associated optimization problem is denoted the Discrete Virtual Power Plant Dispatch...... Problem. First NP-completeness of the Discrete Virtual Power Plant Dispatch Problem is proved formally. We then proceed to develop tailored versions of the meta-heuristic algorithms Hill Climber and Greedy Randomized Adaptive Search Procedure (GRASP). The algorithms are tuned and tested on portfolios...... of varying sizes. We find that all the tailored algorithms perform satisfactorily in the sense that they are able to find sub-optimal, but usable, solutions to very large problems (on the order of 10 5 units) at computation times on the scale of just 10 seconds, which is far beyond the capabilities...

  12. Decarboxylation of Δ 9-tetrahydrocannabinol: Kinetics and molecular modeling

    Science.gov (United States)

    Perrotin-Brunel, Helene; Buijs, Wim; van Spronsen, Jaap; van Roosmalen, Maaike J. E.; Peters, Cor J.; Verpoorte, Rob; Witkamp, Geert-Jan

    2011-02-01

    Efficient tetrahydrocannabinol (Δ 9-THC) production from cannabis is important for its medical application and as basis for the development of production routes of other drugs from plants. This work presents one of the steps of Δ 9-THC production from cannabis plant material, the decarboxylation reaction, transforming the Δ 9-THC-acid naturally present in the plant into the psychoactive Δ 9-THC. Results of experiments showed pseudo-first order reaction kinetics, with an activation barrier of 85 kJ mol -1 and a pre-exponential factor of 3.7 × 10 8 s -1. Using molecular modeling, two options were identified for an acid catalyzed β-keto acid type mechanism for the decarboxylation of Δ 9-THC-acid. Each of these mechanisms might play a role, depending on the actual process conditions. Formic acid proved to be a good model for a catalyst of such a reaction. Also, the computational idea of catalysis by water to catalysis by an acid, put forward by Li and Brill, and Churchev and Belbruno was extended, and a new direct keto-enol route was found. A direct keto-enol mechanism catalyzed by formic acid seems to be the best explanation for the observed activation barrier and the pre-exponential factor of the decarboxylation of Δ 9-THC-acid. Evidence for this was found by performing an extraction experiment with Cannabis Flos. It revealed the presence of short chain carboxylic acids supporting this hypothesis. The presented approach is important for the development of a sustainable production of Δ 9-THC from the plant.

  13. Theoretical modeling of electronic transport in molecular devices

    Science.gov (United States)

    Piccinin, Simone

    In this thesis a novel approach for simulating electronic transport in nanoscale structures is introduced. We consider an open quantum system (the electrons of structure) accelerated by an external electromotive force and dissipating energy through inelastic scattering with a heat bath (phonons) acting on the electrons. This method can be regarded as a quantum-mechanical extension of the semi-classical Boltzmann transport equation. We use periodic boundary conditions and employ Density Functional Theory to recast the many-particle problem in an effective single-particle mean-field problem. By explicitly treating the dissipation in the electrodes, the behavior of the potential is an outcome of our method, at variance with the scattering approaches based on the Landauer formalism. We study the self-consistent steady-state solution, analyzing the out-of-equilibrium electron distribution, the electrical characteristics, the behavior of the self-consistent potential and the density of states of the system. We apply the method to the study of electronic transport in several molecular devices, consisting of small organic molecules or atomic wires sandwiched between gold surfaces. For gold wires we recover the experimental evidence that transport in short wires is ballistic, independent of the length of the wire and with conductance of one quantum. In benzene-1,4-dithiol we find that the delocalization of the frontier orbitals of the molecule is responsible for the high value of conductance and that, by inserting methylene groups to decouple the sulfur atoms from the carbon ring, the current is reduced, in agreement with the experimental measurements. We study the effect a geometrical distortion in a molecular device, namely the relative rotation of the carbon rings in a biphenyl-4,4'-dithiol molecule. We find that the reduced coupling between pi orbitals of the rings induced by the rotation leads to a reduction of the conductance and that this behavior is captured by a

  14. Molecular Dynamics Modeling of PPTA Crystals in Aramid Fibers

    Energy Technology Data Exchange (ETDEWEB)

    Mercer, Brian Scott [Univ. of California, Berkeley, CA (United States)

    2016-05-19

    In this work, molecular dynamics modeling is used to study the mechanical properties of PPTA crystallites, which are the fundamental microstructural building blocks of polymer aramid bers such as Kevlar. Particular focus is given to constant strain rate axial loading simulations of PPTA crystallites, which is motivated by the rate-dependent mechanical properties observed in some experiments with aramid bers. In order to accommodate the covalent bond rupture that occurs in loading a crystallite to failure, the reactive bond order force eld ReaxFF is employed to conduct the simulations. Two major topics are addressed: The rst is the general behavior of PPTA crystallites under strain rate loading. Constant strain rate loading simulations of crystalline PPTA reveal that the crystal failure strain increases with increasing strain rate, while the modulus is not a ected by the strain rate. Increasing temperature lowers both the modulus and the failure strain. The simulations also identify the C N bond connecting the aromatic rings as weakest primary bond along the backbone of the PPTA chain. The e ect of chain-end defects on PPTA micromechanics is explored, and it is found that the presence of a chain-end defect transfers load to the adjacent chains in the hydrogen-bonded sheet in which the defect resides, but does not in uence the behavior of any other chains in the crystal. Chain-end defects are found to lower the strength of the crystal when clustered together, inducing bond failure via stress concentrations arising from the load transfer to bonds in adjacent chains near the defect site. The second topic addressed is the nature of primary and secondary bond failure in crystalline PPTA. Failure of both types of bonds is found to be stochastic in nature and driven by thermal uctuations of the bonds within the crystal. A model is proposed which uses reliability theory to model bonds under constant strain rate loading as components with time-dependent failure rate

  15. Use of Statistical Heuristics in Everyday Inductive Reasoning.

    Science.gov (United States)

    Nisbett, Richard E.; And Others

    1983-01-01

    In everyday reasoning, people use statistical heuristics (judgmental tools that are rough intuitive equivalents of statistical principles). Use of statistical heuristics is more likely when (1) sampling is clear, (2) the role of chance is clear, (3) statistical reasoning is normative for the event, or (4) the subject has had training in…

  16. A Priori Knowledge and Heuristic Reasoning in Architectural Design.

    Science.gov (United States)

    Rowe, Peter G.

    1982-01-01

    It is proposed that the various classes of a priori knowledge incorporated in heuristic reasoning processes exert a strong influence over architectural design activity. Some design problems require exercise of some provisional set of rules, inference, or plausible strategy which requires heuristic reasoning. A case study illustrates this concept.…

  17. Refining a Heuristic for Constructing Bayesian Networks from Structured Arguments

    NARCIS (Netherlands)

    Wieten, G.M.; Bex, F.J.; van der Gaag, L.C.; Prakken, H.; Renooij, S.

    2018-01-01

    Recently, a heuristic was proposed for constructing Bayesian networks (BNs) from structured arguments. This heuristic helps domain experts who are accustomed to argumentation to transform their reasoning into a BN and subsequently weigh their case evidence in a probabilistic manner. While the

  18. Heuristic Inquiry: A Personal Journey of Acculturation and Identity Reconstruction

    Science.gov (United States)

    Djuraskovic, Ivana; Arthur, Nancy

    2010-01-01

    Heuristic methodology attempts to discover the nature and meaning of phenomenon through internal self-search, exploration, and discovery. Heuristic methodology encourages the researcher to explore and pursue the creative journey that begins inside one's being and ultimately uncovers its direction and meaning through internal discovery (Douglass &…

  19. Experimental Matching of Instances to Heuristics for Constraint Satisfaction Problems.

    Science.gov (United States)

    Moreno-Scott, Jorge Humberto; Ortiz-Bayliss, José Carlos; Terashima-Marín, Hugo; Conant-Pablos, Santiago Enrique

    2016-01-01

    Constraint satisfaction problems are of special interest for the artificial intelligence and operations research community due to their many applications. Although heuristics involved in solving these problems have largely been studied in the past, little is known about the relation between instances and the respective performance of the heuristics used to solve them. This paper focuses on both the exploration of the instance space to identify relations between instances and good performing heuristics and how to use such relations to improve the search. Firstly, the document describes a methodology to explore the instance space of constraint satisfaction problems and evaluate the corresponding performance of six variable ordering heuristics for such instances in order to find regions on the instance space where some heuristics outperform the others. Analyzing such regions favors the understanding of how these heuristics work and contribute to their improvement. Secondly, we use the information gathered from the first stage to predict the most suitable heuristic to use according to the features of the instance currently being solved. This approach proved to be competitive when compared against the heuristics applied in isolation on both randomly generated and structured instances of constraint satisfaction problems.

  20. Heuristics for no-wait flow shop scheduling problem

    Directory of Open Access Journals (Sweden)

    Kewal Krishan Nailwal

    2016-09-01

    Full Text Available No-wait flow shop scheduling refers to continuous flow of jobs through different machines. The job once started should have the continuous processing through the machines without wait. This situation occurs when there is a lack of an intermediate storage between the processing of jobs on two consecutive machines. The problem of no-wait with the objective of minimizing makespan in flow shop scheduling is NP-hard; therefore the heuristic algorithms are the key to solve the problem with optimal solution or to approach nearer to optimal solution in simple manner. The paper describes two heuristics, one constructive and an improvement heuristic algorithm obtained by modifying the constructive one for sequencing n-jobs through m-machines in a flow shop under no-wait constraint with the objective of minimizing makespan. The efficiency of the proposed heuristic algorithms is tested on 120 Taillard’s benchmark problems found in the literature against the NEH under no-wait and the MNEH heuristic for no-wait flow shop problem. The improvement heuristic outperforms all heuristics on the Taillard’s instances by improving the results of NEH by 27.85%, MNEH by 22.56% and that of the proposed constructive heuristic algorithm by 24.68%. To explain the computational process of the proposed algorithm, numerical illustrations are also given in the paper. Statistical tests of significance are done in order to draw the conclusions.

  1. Fairness and other leadership heuristics: A four-nation study

    NARCIS (Netherlands)

    Janson, A.; Levy, L.; Sitkin, S.B.; Lind, E.A.

    2008-01-01

    Leaders' fairness may be just one of several heuristics - cognitive shortcuts - that followers use to decide quickly whether they can rely on a given leader to lead them to ends that are good for the collective, rather than just good for the leader. Other leadership heuristics might include leader

  2. HEURISTIC OPTIMIZATION AND ALGORITHM TUNING APPLIED TO SORPTIVE BARRIER DESIGN

    Science.gov (United States)

    While heuristic optimization is applied in environmental applications, ad-hoc algorithm configuration is typical. We use a multi-layer sorptive barrier design problem as a benchmark for an algorithm-tuning procedure, as applied to three heuristics (genetic algorithms, simulated ...

  3. Efficient Heuristics for Simulating Population Overflow in Parallel Networks

    NARCIS (Netherlands)

    Zaburnenko, T.S.; Nicola, V.F.

    2006-01-01

    In this paper we propose a state-dependent importance sampling heuristic to estimate the probability of population overflow in networks of parallel queues. This heuristic approximates the “optimal��? state-dependent change of measure without the need for costly optimization involved in other

  4. Swift and Smart Decision Making: Heuristics that Work

    Science.gov (United States)

    Hoy, Wayne K.; Tarter, C. J.

    2010-01-01

    Purpose: The aim of this paper is to examine the research literature on decision making and identify and develop a set of heuristics that work for school decision makers. Design/methodology/approach: This analysis is a synthesis of the research on decision-making heuristics that work. Findings: A set of nine rules for swift and smart decision…

  5. Does the inherence heuristic take us to psychological essentialism?

    Science.gov (United States)

    Marmodoro, Anna; Murphy, Robin A; Baker, A G

    2014-10-01

    We argue that the claim that essence-based causal explanations emerge, hydra-like, from an inherence heuristic is incomplete. No plausible mechanism for the transition from concrete properties, or cues, to essences is provided. Moreover, the fundamental shotgun and storytelling mechanisms of the inherence heuristic are not clearly enough specified to distinguish them, developmentally, from associative or causal networks.

  6. Knowledge discovery in hyper-heuristic using case-based reasoning on course timetabling

    OpenAIRE

    Burke, Edmund; MacCarthy, Bart L.; Petrovic, Sanja; Qu, Rong

    2002-01-01

    This paper presents a new hyper-heuristic method using Case-Based Reasoning (CBR) for solving course timetabling problems. The term Hyper-heuristics has recently been employed to refer to 'heuristics that choose heuristics' rather than heuristics that operate directly on given problems. One of the overriding motivations of hyper-heuristic methods is the attempt to develop techniques that can operate with greater generality than is currently possible. The basic idea behind this is that we main...

  7. Multiscale Modeling of PEEK Using Reactive Molecular Dynamics Modeling and Micromechanics

    Science.gov (United States)

    Pisani, William A.; Radue, Matthew; Chinkanjanarot, Sorayot; Bednarcyk, Brett A.; Pineda, Evan J.; King, Julia A.; Odegard, Gregory M.

    2018-01-01

    Polyether ether ketone (PEEK) is a high-performance, semi-crystalline thermoplastic that is used in a wide range of engineering applications, including some structural components of aircraft. The design of new PEEK-based materials requires a precise understanding of the multiscale structure and behavior of semi-crystalline PEEK. Molecular Dynamics (MD) modeling can efficiently predict bulk-level properties of single phase polymers, and micromechanics can be used to homogenize those phases based on the overall polymer microstructure. In this study, MD modeling was used to predict the mechanical properties of the amorphous and crystalline phases of PEEK. The hierarchical microstructure of PEEK, which combines the aforementioned phases, was modeled using a multiscale modeling approach facilitated by NASA's MSGMC. The bulk mechanical properties of semi-crystalline PEEK predicted using MD modeling and MSGMC agree well with vendor data, thus validating the multiscale modeling approach.

  8. Treatment planning for prostate brachytherapy using region of interest adjoint functions and a greedy heuristic

    International Nuclear Information System (INIS)

    Yoo, Sua; Kowalok, Michael E; Thomadsen, Bruce R; Henderson, Douglass L

    2003-01-01

    We have developed an efficient treatment-planning algorithm for prostate implants that is based on region of interest (ROI) adjoint functions and a greedy heuristic. For this work, we define the adjoint function for an ROI as the sensitivity of the average dose in the ROI to a unit-strength brachytherapy source at any seed position. The greedy heuristic uses a ratio of target and critical structure adjoint functions to rank seed positions according to their ability to irradiate the target ROI while sparing critical structure ROIs. This ratio is computed once for each seed position prior to the optimization process. Optimization is performed by a greedy heuristic that selects seed positions according to their ratio values. With this method, clinically acceptable treatment plans are obtained in less than 2 s. For comparison, a branch-and-bound method to solve a mixed integer-programming model took more than 50 min to arrive at a feasible solution. Both methods achieved good treatment plans, but the speedup provided by the greedy heuristic was a factor of approximately 1500. This attribute makes this algorithm suitable for intra-operative real-time treatment planning

  9. Decision heuristic or preference? Attribute non-attendance in discrete choice problems.

    Science.gov (United States)

    Heidenreich, Sebastian; Watson, Verity; Ryan, Mandy; Phimister, Euan

    2018-01-01

    This paper investigates if respondents' choice to not consider all characteristics of a multiattribute health service may represent preferences. Over the last decade, an increasing number of studies account for attribute non-attendance (ANA) when using discrete choice experiments to elicit individuals' preferences. Most studies assume such behaviour is a heuristic and therefore uninformative. This assumption may result in misleading welfare estimates if ANA reflects preferences. This is the first paper to assess if ANA is a heuristic or genuine preference without relying on respondents' self-stated motivation and the first study to explore this question within a health context. Based on findings from cognitive psychology, we expect that familiar respondents are less likely to use a decision heuristic to simplify choices than unfamiliar respondents. We employ a latent class model of discrete choice experiment data concerned with National Health Service managers' preferences for support services that assist with performance concerns. We present quantitative and qualitative evidence that in our study ANA mostly represents preferences. We also show that wrong assumptions about ANA result in inadequate welfare measures that can result in suboptimal policy advice. Future research should proceed with caution when assuming that ANA is a heuristic. Copyright © 2017 John Wiley & Sons, Ltd.

  10. Approach to design neural cryptography: a generalized architecture and a heuristic rule.

    Science.gov (United States)

    Mu, Nankun; Liao, Xiaofeng; Huang, Tingwen

    2013-06-01

    Neural cryptography, a type of public key exchange protocol, is widely considered as an effective method for sharing a common secret key between two neural networks on public channels. How to design neural cryptography remains a great challenge. In this paper, in order to provide an approach to solve this challenge, a generalized network architecture and a significant heuristic rule are designed. The proposed generic framework is named as tree state classification machine (TSCM), which extends and unifies the existing structures, i.e., tree parity machine (TPM) and tree committee machine (TCM). Furthermore, we carefully study and find that the heuristic rule can improve the security of TSCM-based neural cryptography. Therefore, TSCM and the heuristic rule can guide us to designing a great deal of effective neural cryptography candidates, in which it is possible to achieve the more secure instances. Significantly, in the light of TSCM and the heuristic rule, we further expound that our designed neural cryptography outperforms TPM (the most secure model at present) on security. Finally, a series of numerical simulation experiments are provided to verify validity and applicability of our results.

  11. Does interaction matter? Testing whether a confidence heuristic can replace interaction in collective decision-making.

    Science.gov (United States)

    Bang, Dan; Fusaroli, Riccardo; Tylén, Kristian; Olsen, Karsten; Latham, Peter E; Lau, Jennifer Y F; Roepstorff, Andreas; Rees, Geraint; Frith, Chris D; Bahrami, Bahador

    2014-05-01

    In a range of contexts, individuals arrive at collective decisions by sharing confidence in their judgements. This tendency to evaluate the reliability of information by the confidence with which it is expressed has been termed the 'confidence heuristic'. We tested two ways of implementing the confidence heuristic in the context of a collective perceptual decision-making task: either directly, by opting for the judgement made with higher confidence, or indirectly, by opting for the faster judgement, exploiting an inverse correlation between confidence and reaction time. We found that the success of these heuristics depends on how similar individuals are in terms of the reliability of their judgements and, more importantly, that for dissimilar individuals such heuristics are dramatically inferior to interaction. Interaction allows individuals to alleviate, but not fully resolve, differences in the reliability of their judgements. We discuss the implications of these findings for models of confidence and collective decision-making. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

  12. Heuristics: foundations for a novel approach to medical decision making.

    Science.gov (United States)

    Bodemer, Nicolai; Hanoch, Yaniv; Katsikopoulos, Konstantinos V

    2015-03-01

    Medical decision-making is a complex process that often takes place during uncertainty, that is, when knowledge, time, and resources are limited. How can we ensure good decisions? We present research on heuristics-simple rules of thumb-and discuss how medical decision-making can benefit from these tools. We challenge the common view that heuristics are only second-best solutions by showing that they can be more accurate, faster, and easier to apply in comparison to more complex strategies. Using the example of fast-and-frugal decision trees, we illustrate how heuristics can be studied and implemented in the medical context. Finally, we suggest how a heuristic-friendly culture supports the study and application of heuristics as complementary strategies to existing decision rules.

  13. Modeling, methodologies and tools for molecular and nano-scale communications modeling, methodologies and tools

    CERN Document Server

    Nakano, Tadashi; Moore, Michael

    2017-01-01

    (Preliminary) The book presents the state of art in the emerging field of molecular and nanoscale communication. It gives special attention to fundamental models, and advanced methodologies and tools used in the field. It covers a wide range of applications, e.g. nanomedicine, nanorobot communication, bioremediation and environmental managements. It addresses advanced graduate students, academics and professionals working at the forefront in their fields and at the interfaces between different areas of research, such as engineering, computer science, biology and nanotechnology.

  14. Molecular modeling of protonic acid doping of emeraldine base polyaniline for chemical sensors

    NARCIS (Netherlands)

    Chen, X.; Yuan, C.A.; Wong, C.K.Y.; Ye, H.; Leung, S.Y.Y.; Zhang, G.

    2012-01-01

    We proposed a molecular modeling methodology to study the protonic acid doping of emeraldine base polyaniline which can used in gas detection. The commercial forcefield COMPASS was used for the polymer and protonic acid molecules. The molecular model, which is capable of representing the polyaniline

  15. The identification of new substrates of human DHRS7 by molecular modeling and in vitro testing

    Czech Academy of Sciences Publication Activity Database

    Zemanová, L.; Palani, Kirubakaran; Pato, I. H.; Štambergová, H.; Vondrášek, Jiří

    2017-01-01

    Roč. 105, č. 1 (2017), s. 171-182 ISSN 0141-8130 R&D Projects: GA MŠk(CZ) LM2015047 Institutional support: RVO:61388963 Keywords : DHRS7 * SDR superfamily * SDR34C1 * homology modeling * molecular modeling Subject RIV: CE - Biochemistry OBOR OECD: Biochemistry and molecular biology Impact factor: 3.671, year: 2016

  16. Computer-Based Molecular Modelling: Finnish School Teachers' Experiences and Views

    Science.gov (United States)

    Aksela, Maija; Lundell, Jan

    2008-01-01

    Modern computer-based molecular modelling opens up new possibilities for chemistry teaching at different levels. This article presents a case study seeking insight into Finnish school teachers' use of computer-based molecular modelling in teaching chemistry, into the different working and teaching methods used, and their opinions about necessary…

  17. A Model of How Different Biology Experts Explain Molecular and Cellular Mechanisms

    Science.gov (United States)

    Trujillo, Caleb M.; Anderson, Trevor R.; Pelaez, Nancy J.

    2015-01-01

    Constructing explanations is an essential skill for all science learners. The goal of this project was to model the key components of expert explanation of molecular and cellular mechanisms. As such, we asked: What is an appropriate model of the components of explanation used by biology experts to explain molecular and cellular mechanisms? Do…

  18. A Comparative Study of Successful Central Nervous System Drugs Using Molecular Modeling

    Science.gov (United States)

    Kim, Hyosub; Sulaimon, Segun; Menezes, Sandra; Son, Anne; Menezes, Warren J. C.

    2011-01-01

    Molecular modeling is a powerful tool used for three-dimensional visualization and for exploring electrostatic forces involved in drug transport. This tool enhances student understanding of structure-property relationships, as well as actively engaging them in class. Molecular modeling of several central nervous system (CNS) drugs is used to…

  19. Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

    NARCIS (Netherlands)

    Chen, X.; Yuan, C.A.; Wong, K.Y.; Zhang, G.Q.

    2010-01-01

    Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond

  20. A combined reaction class approach with integrated molecular orbital+molecular orbital (IMOMO) methodology: A practical tool for kinetic modeling

    International Nuclear Information System (INIS)

    Truong, Thanh N.; Maity, Dilip K.; Truong, Thanh-Thai T.

    2000-01-01

    We present a new practical computational methodology for predicting thermal rate constants of reactions involving large molecules or a large number of elementary reactions in the same class. This methodology combines the integrated molecular orbital+molecular orbital (IMOMO) approach with our recently proposed reaction class models for tunneling. With the new methodology, we show that it is possible to significantly reduce the computational cost by several orders of magnitude while compromising the accuracy in the predicted rate constants by less than 40% over a wide range of temperatures. Another important result is that the computational cost increases only slightly as the system size increases. (c) 2000 American Institute of Physics

  1. Sophisticated approval voting, ignorance priors, and plurality heuristics: a behavioral social choice analysis in a Thurstonian framework.

    Science.gov (United States)

    Regenwetter, Michel; Ho, Moon-Ho R; Tsetlin, Ilia

    2007-10-01

    This project reconciles historically distinct paradigms at the interface between individual and social choice theory, as well as between rational and behavioral decision theory. The authors combine a utility-maximizing prescriptive rule for sophisticated approval voting with the ignorance prior heuristic from behavioral decision research and two types of plurality heuristics to model approval voting behavior. When using a sincere plurality heuristic, voters simplify their decision process by voting for their single favorite candidate. When using a strategic plurality heuristic, voters strategically focus their attention on the 2 front-runners and vote for their preferred candidate among these 2. Using a hierarchy of Thurstonian random utility models, the authors implemented these different decision rules and tested them statistically on 7 real world approval voting elections. They cross-validated their key findings via a psychological Internet experiment. Although a substantial number of voters used the plurality heuristic in the real elections, they did so sincerely, not strategically. Moreover, even though Thurstonian models do not force such agreement, the results show, in contrast to common wisdom about social choice rules, that the sincere social orders by Condorcet, Borda, plurality, and approval voting are identical in all 7 elections and in the Internet experiment. PsycINFO Database Record (c) 2007 APA, all rights reserved.

  2. FROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMS

    KAUST Repository

    Harmandaris, Vagelis; Kalligiannaki, Evangelia; Katsoulakis, Markos; Plechac, Petr

    2017-01-01

    The development of systematic (rigorous) coarse-grained mesoscopic models for complex molecular systems is an intense research area. Here we first give an overview of methods for obtaining optimal parametrized coarse-grained models, starting from

  3. Molecular Line Survey of CRL618 and Complete Modeling

    Science.gov (United States)

    Pardo, J. R.; Cernicharo, J.; Goicoechea, J. R.; Phillips, T. G.

    We present a complete survey and model of the emission from the C-rich protoplanetary nebula CRL 618 at the frequencies accessible with the IRAM-30m telescope (80.25-115.75 GHz, 131.25-179.25 GHz, and 204.25-275.25 GHz) and some results of still on-going observations at the Caltech Submillimeter Observatory (280-360 GHz). Although the number of lines detected is large (several hundreds), the number of chemical species from which they arise is rather small. In fact, lines from cyanopolyynes HC3N and HC5N dominate by far the long-wave spectrum of CRL618, with detection of numerous vibrationally excited states and isotopic substituted species. Most of detected species exhibit P-Cygni profiles at the lowest frequencies (3 mm window), and they evolve to pure emission as frequency increases. This fact can only be explained by the behavior of the continuum emission arising from the inner ultracompact HII region and surrounding dust. The data set itself has been used to characterize the continuum emission by averaging all the continuum measurements during the time span of the survey (~8 years). The physical parameters of the different gas regions have been established by studying the large number of detected cyanopolyynes lines. Using these constraints, the abundances of many other species relative to HC3N could also be determined and a general model, that reproduce the whole data set at a very detailed level of agreement, could be built. 1. Introduction The motivation to perform the complete millimeter line survey presented here with the IRAM-30m telescope has been to gather the most complete information on the molecular content in one particular stage (protoplanetary nebula, PPNe) of stellar evolution from the Asymptotic Giant Branch (AGB) to Planetary Nebulae (PN), of which CRL618 is the best example. Its chemical richness and its complex morphology are now very well known. Detailed chemical models for this object have been developed (Cernicharo 2004) indicating the

  4. The use of choice heuristic in daily activity travel behaviour: an expert system

    OpenAIRE

    HANNES, Els; JANSSENS, Davy; WETS, Geert

    2007-01-01

    This research project aims at identifying the critical spatial factors in an individual’s mental map which influence daily activity travel behaviour in order to improve the agentbased modelling of activity travel behaviour by means of a computational process model. A qualitative travel survey and in depth interviews are used to identify the spatial factors that appear in the destination and travel mode choice heuristics of experts when discussing their daily activity space. Recorded interview...

  5. A behavioural approach to financial portfolio selection problem: an empirical study using heuristics

    OpenAIRE

    Grishina, Nina

    2014-01-01

    This thesis was submitted for the degree of Doctor of Philosophy and awarded by Brunel University The behaviourally based portfolio selection problem with investor's loss aversion and risk aversion biases in portfolio choice under uncertainty are studied. The main results of this work are developed heuristic approaches for the prospect theory and cumulative prospect theory models proposed by Kahneman and Tversky in 1979 and 1992 as well as an empirical comparative analysis of these models ...

  6. [The heuristics of reaching a diagnosis].

    Science.gov (United States)

    Wainstein, Eduardo

    2009-12-01

    Making a diagnosis in medicine is a complex process in which many cognitive and psychological issues are involved. After the first encounter with the patient, an unconscious process ensues to suspect the presence of a particular disease. Usually, complementary tests are requested to confirm the clinical suspicion. The interpretation of requested tests can be biased by the clinical diagnosis that was considered in the first encounter with the patient. The awareness of these sources of error is essential in the interpretation of the findings that will eventually lead to a final diagnosis. This article discusses some aspects of the heuristics involved in the adjudication of priory probabilities and provides a brief review of current concepts of the reasoning process.

  7. Heuristics and bias in rectal surgery.

    Science.gov (United States)

    MacDermid, Ewan; Young, Christopher J; Moug, Susan J; Anderson, Robert G; Shepherd, Heather L

    2017-08-01

    Deciding to defunction after anterior resection can be difficult, requiring cognitive tools or heuristics. From our previous work, increasing age and risk-taking propensity were identified as heuristic biases for surgeons in Australia and New Zealand (CSSANZ), and inversely proportional to the likelihood of creating defunctioning stomas. We aimed to assess these factors for colorectal surgeons in the British Isles, and identify other potential biases. The Association of Coloproctology of Great Britain and Ireland (ACPGBI) was invited to complete an online survey. Questions included demographics, risk-taking propensity, sensitivity to professional criticism, self-perception of anastomotic leak rate and propensity for creating defunctioning stomas. Chi-squared testing was used to assess differences between ACPGBI and CSSANZ respondents. Multiple regression analysis identified independent surgeon predictors of stoma formation. One hundred fifty (19.2%) eligible members of the ACPGBI replied. Demographics between ACPGBI and CSSANZ groups were well-matched. Significantly more ACPGBI surgeons admitted to anastomotic leak in the last year (p < 0.001). ACPGBI surgeon age over 50 (p = 0.02), higher risk-taking propensity across several domains (p = 0.044), self-belief in a lower-than-average anastomotic leak rate (p = 0.02) and belief that the average risk of leak after anterior resection is 8% or lower (p = 0.007) were all independent predictors of less frequent stoma formation. Sensitivity to criticism from colleagues was not a predictor of stoma formation. Unrecognised surgeon factors including age, everyday risk-taking, self-belief in surgical ability and lower probability bias of anastomotic leak appear to exert an effect on decision-making in rectal surgery.

  8. Interim Report on Heuristics about Inspection Parameters: Updates to Heuristics Resulting from Refinement on Projects

    Science.gov (United States)

    Shull, Forrest; Seaman, Carolyn; Feldman, Raimund; Haingaertner, Ralf; Regardie, Myrna

    2008-01-01

    In 2008, we have continued analyzing the inspection data in an effort to better understand the applicability and effect of the inspection heuristics on inspection outcomes. Our research goals during this period are: 1. Investigate the effect of anomalies in the dataset (e.g. the very large meeting length values for some inspections) on our results 2. Investigate the effect of the heuristics on other inspection outcome variables (e.g. effort) 3. Investigate whether the recommended ranges can be modified to give inspection planners more flexibility without sacrificing effectiveness 4. Investigate possible refinements or modifications to the heuristics for specific subdomains (partitioned, e.g., by size, domain, or Center) This memo reports our results to date towards addressing these goals. In the next section, the first goal is addressed by describing the types of anomalies we have found in our dataset, how we have addressed them, and the effect of these changes on our previously reported results. In the following section, on "methodology", we describe the analyses we have conducted to address the other three goals and the results of these analyses are described in the "results" section. Finally, we conclude with future plans for continuing our investigation.

  9. Ship Routing with Pickup and Delivery for a Maritime Oil Transportation System: MIP Modeland Heuristics

    DEFF Research Database (Denmark)

    Rodrigues, Vinicius Picanco; Morabito, Reinaldo; Yamashita, Denise

    2016-01-01

    This paper examines a ship routing problem with pickup and delivery and time windowsfor maritime oil transportation, motivated by the production and logistics activities of an oil companyoperating in the Brazilian coast. The transportation costs from offshore platforms to coastal terminalsare...... application of two tailor-made MIP heuristics, based on relax-and-fix and timedecomposition procedures. The model minimizes fuel costs of a heterogeneous fleet of oil tankersand costs related to freighting contracts. The model also considers company-specific constraints foroffshore oil transportation....... Computational experiments based on the mathematical models and therelated MIP heuristics are presented for a set of real data provided by the company, which confirmthe potential of optimization-based methods to find good solutions for problems of moderate sizes....

  10. The mechanical properties modeling of nano-scale materials by molecular dynamics

    NARCIS (Netherlands)

    Yuan, C.; Driel, W.D. van; Poelma, R.; Zhang, G.Q.

    2012-01-01

    We propose a molecular modeling strategy which is capable of mod-eling the mechanical properties on nano-scale low-dielectric (low-k) materials. Such modeling strategy has been also validated by the bulking force of carbon nano tube (CNT). This modeling framework consists of model generation method,

  11. Cognitive load during route selection increases reliance on spatial heuristics.

    Science.gov (United States)

    Brunyé, Tad T; Martis, Shaina B; Taylor, Holly A

    2018-05-01

    Planning routes from maps involves perceiving the symbolic environment, identifying alternate routes and applying explicit strategies and implicit heuristics to select an option. Two implicit heuristics have received considerable attention, the southern route preference and initial segment strategy. This study tested a prediction from decision-making theory that increasing cognitive load during route planning will increase reliance on these heuristics. In two experiments, participants planned routes while under conditions of minimal (0-back) or high (2-back) working memory load. In Experiment 1, we examined how memory load impacts the southern route heuristic. In Experiment 2, we examined how memory load impacts the initial segment heuristic. Results replicated earlier results demonstrating a southern route preference (Experiment 1) and initial segment strategy (Experiment 2) and further demonstrated that evidence for heuristic reliance is more likely under conditions of concurrent working memory load. Furthermore, the extent to which participants maintained efficient route selection latencies in the 2-back condition predicted the magnitude of this effect. Together, results demonstrate that working memory load increases the application of heuristics during spatial decision making, particularly when participants attempt to maintain quick decisions while managing concurrent task demands.

  12. Heuristics, biases and traps in managerial decision making

    Directory of Open Access Journals (Sweden)

    Peter Gál

    2013-01-01

    Full Text Available The aim of the paper is to demonstrate the impact of heuristics, biases and psychological traps on the decision making. Heuristics are unconscious routines people use to cope with the complexity inherent in most decision situations. They serve as mental shortcuts that help people to simplify and structure the information encountered in the world. These heuristics could be quite useful in some situations, while in others they can lead to severe and systematic errors, based on significant deviations from the fundamental principles of statistics, probability and sound judgment. This paper focuses on illustrating the existence of the anchoring, availability, and representativeness heuristics, originally described by Tversky & Kahneman in the early 1970’s. The anchoring heuristic is a tendency to focus on the initial information, estimate or perception (even random or irrelevant number as a starting point. People tend to give disproportionate weight to the initial information they receive. The availability heuristic explains why highly imaginable or vivid information have a disproportionate effect on people’s decisions. The representativeness heuristic causes that people rely on highly specific scenarios, ignore base rates, draw conclusions based on small samples and neglect scope. Mentioned phenomena are illustrated and supported by evidence based on the statistical analysis of the results of a questionnaire.

  13. Comparative study of heuristic evaluation and usability testing methods.

    Science.gov (United States)

    Thyvalikakath, Thankam Paul; Monaco, Valerie; Thambuganipalle, Himabindu; Schleyer, Titus

    2009-01-01

    Usability methods, such as heuristic evaluation, cognitive walk-throughs and user testing, are increasingly used to evaluate and improve the design of clinical software applications. There is still some uncertainty, however, as to how those methods can be used to support the development process and evaluation in the most meaningful manner. In this study, we compared the results of a heuristic evaluation with those of formal user tests in order to determine which usability problems were detected by both methods. We conducted heuristic evaluation and usability testing on four major commercial dental computer-based patient records (CPRs), which together cover 80% of the market for chairside computer systems among general dentists. Both methods yielded strong evidence that the dental CPRs have significant usability problems. An average of 50% of empirically-determined usability problems were identified by the preceding heuristic evaluation. Some statements of heuristic violations were specific enough to precisely identify the actual usability problem that study participants encountered. Other violations were less specific, but still manifested themselves in usability problems and poor task outcomes. In this study, heuristic evaluation identified a significant portion of problems found during usability testing. While we make no assumptions about the generalizability of the results to other domains and software systems, heuristic evaluation may, under certain circumstances, be a useful tool to determine design problems early in the development cycle.

  14. Analysis of Heuristic Uniform Theory of Diffraction Coefficients for Electromagnetic Scattering Prediction

    Directory of Open Access Journals (Sweden)

    Diego Tami

    2018-01-01

    Full Text Available We discuss three sets of heuristic coefficients used in uniform theory of diffraction (UTD to characterize the electromagnetic scattering in realistic urban scenarios and canonical examples of diffraction by lossy conducting wedges using the three sets of heuristic coefficients and the Malyuzhinets solution as reference model. We compare not only the results of the canonical models but also their implementation in real outdoor scenarios. To predict the coverage of mobile networks, we used propagation models for outdoor environments by using a 3D ray-tracing model based on a brute-force algorithm for ray launching and a propagation model based on image theory. To evaluate each set of coefficients, we analyzed the mean and standard deviation of the absolute error between estimates and measured data in Ottawa, Canada; Valencia, Spain; and Cali, Colombia. Finally, we discuss the path loss prediction for each set of heuristic UTD coefficients in outdoor environment, as well as the comparison with the canonical results.

  15. TOUR CONSTRUCTION HEURISTICS FOR AN ORDER SEQUENCING PROBLEM

    Directory of Open Access Journals (Sweden)

    De Villiers, A. P.

    2012-11-01

    Full Text Available An order picking system that requires pickers to move in a clockwise direction around a picking line with fixed locations is considered. The problem is divided into three tiers. The tier in which orders must be sequenced is addressed. Eight tour construction heuristics are developed and implemented for an order picking system operating in unidirectional picking lines. Two classes of tour construction heuristics the tour construction starting position ( and the tour construction ending position ( are developed to sequence orders in a picking line. All algorithms are tested and compared using real life data sets. The best solution quality was obtained by a heuristic with adaptations.

  16. On the Importance of Elimination Heuristics in Lazy Propagation

    DEFF Research Database (Denmark)

    Madsen, Anders Læsø; Butz, Cory J.

    2012-01-01

    elimination orders on-line. This paper considers the importance of elimination heuristics in LP when using Variable Elimination (VE) as the message and single marginal computation algorithm. It considers well-known cost measures for selecting the next variable to eliminate and a new cost measure....... The empirical evaluation examines dierent heuristics as well as sequences of cost measures, and was conducted on real-world and randomly generated Bayesian networks. The results show that for most cases performance is robust relative to the cost measure used and in some cases the elimination heuristic can have...

  17. Solving Large Clustering Problems with Meta-Heuristic Search

    DEFF Research Database (Denmark)

    Turkensteen, Marcel; Andersen, Kim Allan; Bang-Jensen, Jørgen

    In Clustering Problems, groups of similar subjects are to be retrieved from data sets. In this paper, Clustering Problems with the frequently used Minimum Sum-of-Squares Criterion are solved using meta-heuristic search. Tabu search has proved to be a successful methodology for solving optimization...... problems, but applications to large clustering problems are rare. The simulated annealing heuristic has mainly been applied to relatively small instances. In this paper, we implement tabu search and simulated annealing approaches and compare them to the commonly used k-means approach. We find that the meta-heuristic...

  18. Motor heuristics and embodied choices: how to choose and act.

    Science.gov (United States)

    Raab, Markus

    2017-08-01

    Human performance requires choosing what to do and how to do it. The goal of this theoretical contribution is to advance understanding of how the motor and cognitive components of choices are intertwined. From a holistic perspective I extend simple heuristics that have been tested in cognitive tasks to motor tasks, coining the term motor heuristics. Similarly I extend the concept of embodied cognition, that has been tested in simple sensorimotor processes changing decisions, to complex sport behavior coining the term embodied choices. Thus both motor heuristics and embodied choices explain complex behavior such as studied in sport and exercise psychology. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. Heuristic Portfolio Trading Rules with Capital Gain Taxes

    DEFF Research Database (Denmark)

    Fischer, Marcel; Gallmeyer, Michael

    2016-01-01

    We study the out-of-sample performance of portfolio trading strategies used when an investor faces capital gain taxation and proportional transaction costs. Overlaying simple tax trading heuristics on trading strategies improves out-of-sample performance. For medium to large transaction costs......, no trading strategy can outperform a 1/N trading strategy augmented with a tax heuristic, not even the most tax and transaction cost-efficient buy-and-hold strategy. Overall, the best strategy is 1/N augmented with a heuristic that allows for a fixed deviation in absolute portfolio weights. Our results thus...... show that the best trading strategies balance diversification considerations and tax considerations....

  20. The Jukes-Cantor Model of Molecular Evolution

    Science.gov (United States)

    Erickson, Keith

    2010-01-01

    The material in this module introduces students to some of the mathematical tools used to examine molecular evolution. This topic is standard fare in many mathematical biology or bioinformatics classes, but could also be suitable for classes in linear algebra or probability. While coursework in matrix algebra, Markov processes, Monte Carlo…