Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na+ system

The computational mechanics approach has been applied to the orientational behavior of water molecules in a molecular dynamics simulated water–Na + system. The distinctively different statistical complexity of water molecules in the bulk and in the first solvation shell of the ion is demonstrated. It is shown that the molecules undergo more complex orientational motion when surrounded by other water molecules compared to those constrained by the electric field of the ion. However the spatial coordinates of the oxygen atom shows the opposite complexity behavior in that complexity is higher for the solvation shell molecules. New information about the dynamics of water molecules in the solvation shell is provided that is additional to that given by traditional methods of analysis.

JenPep : a novel computational information resource for immunobiology and vaccinology

JenPep is a relational database containing a compendium of thermodynamic binding data for the interaction of peptides with a range of important immunological molecules:  the major histocompatibility complex, TAP transporter, and T cell receptor. The database also includes annotated lists of B cell and T cell epitopes. Version 2.0 of the database is implemented in a bespoke postgreSQL database system and is fully searchable online via a perl/HTML interface (URL:  http://www.jenner.ac.uk/JenPep).

Self-organization of Functioning Process of Expert System with the Use of Subject Domain Ontology

Optimization of design, creation, functioning and accompaniment processes of expert system is the important problem of artificial intelligence theory and decisions making methods techniques. In this paper the approach to its solving with the use of technology, being based on methodology of systems analysis, ontology of subject domain, principles and methods of self-organisation, is offered. The aspects of such approach realization, being based on construction of accordance between the ontology hierarchical structure and sequence of questions in automated systems for examination, are expounded.

Expert System for Decision-Making Problem in Economics

An expert system (ES) is a class of computer programs developed by researchers in artificial intelligence. In essence, they are programs made up of a set of rules that analyze information about a specific class of problems, as well as provide analysis of the problems, and, depending upon their design, recommend a course of user action in order to implement corrections. ES are computerized tools designed to enhance the quality and availability of knowledge required by decision makers in a wide range of industries. Decision-making is important for the financial institutions involved due to the high level of risk associated with wrong decisions. The process of making decision is complex and unstructured. The existing models for decision-making do not capture the learned knowledge well enough. In this study, we analyze the beneficial aspects of using ES for decision- making process.

Neural Networks Diagnostics in Homeopath System

We suppose the neural networks for solution the problem of the diagnostic in Homeopath System and consider the algorithms of the training.

Computational modelling approaches to vaccinology

Excepting the Peripheral and Central Nervous Systems, the Immune System is the most complex of somatic systems in higher animals. This complexity manifests itself at many levels from the molecular to that of the whole organism. Much insight into this confounding complexity can be gained through computational simulation. Such simulations range in application from epitope prediction through to the modelling of vaccination strategies. In this review, we evaluate selectively various key applications relevant to computational vaccinology: these include technique that operates at different scale that is, from molecular to organisms and even to population level.

A WEB-System for Computer Experiments in the Field of Program Transformations

The paper presents basic notions and scientific achievements in the field of program transformations, describes usage of these achievements both in the professional activity (when developing optimizing and unparallelizing compilers) and in the higher education. It also analyzes main problems in this area. The concept of control of program transformation information is introduced in the form of specialized knowledge bank on computer program transformations to support the scientific research, education and professional activity in the field. The tasks that are solved by the knowledge bank are formulated. The paper is intended for experts in the artificial intelligence, optimizing compilation, postgraduates and senior students of corresponding specialties; it may be also interesting for university lecturers and instructors.

Model Construction and Research using System Compositional Approach on Natural Hierarchical Neural Networks. Development of Computer Toolbox

System compositional approach to model construction and research of informational processes, which take place in biological hierarchical neural networks, is being discussed. A computer toolbox has been successfully developed for solution of tasks from this scientific sphere. A series of computational experiments investigating the work of this toolbox on olfactory bulb model has been carried out. The well-known psychophysical phenomena have been reproduced in experiments.

Intelligence Algorithms for Increasing Navigation Systems Accuracy

Application of neural network algorithm for increasing the accuracy of navigation systems are showing. Various navigation systems, where a couple of sensors are used in the same device in different positions and the disturbances act equally on both sensors, the trained neural network can be advantageous for increasing the accuracy of system. The neural algorithm had used for determination the interconnection between the sensors errors in two channels to avoid the unobservation of navigation system. Representation of thermal error of two- component navigation sensors by time model, which coefficients depend only on parameters of the device, its orientations relative to disturbance vector allows to predict thermal errors change, measuring the current temperature and having identified preliminary parameters of the model for the set position. These properties of thermal model are used for training the neural network and compensation the errors of navigation system in non- stationary thermal fields.

Systemological Bases of Business Intelligence

Sustainable development support, balanced scorecard development and business process modeling are viewed from the position of systemology. Extensional, intentional and potential properties of a system are considered as necessary to satisfy functional requirements of a meta-system. The correspondence between extensional, intentional and potential properties of a system and sustainable, unsustainable, crisis and catastrophic states of a system is determined. The inaccessibility cause of the system mission is uncovered. The correspondence between extensional, intentional and potential properties of a system and balanced scorecard perspectives is showed. The IDEF0 function modeling method is checked against balanced scorecard perspectives. The correspondence between balanced scorecard perspectives and IDEF0 notations is considered.

Intelligent System for Computer Aided Assembly Process Planning

This paper presents the concepts of the intelligent system for aiding of the module assembly technology. The first part of this paper presents a project of intelligent support system for computer aided assembly process planning. The second part includes a coincidence description of the chosen aspects of implementation of this intelligent system using technologies of artificial intelligence (artificial neural networks, fuzzy logic, expert systems and genetic algorithms).

The Production Scheduling in Assembly System with Evolutionary Algorithm

In this paper an evolutionary algorithm is proposed for solving the problem of production scheduling in assembly system. The aim of the paper is to investigate a possibility of the application of evolutionary algorithms in the assembly system of a normally functioning enterprise producing household appliances to make the production graphic schedule.

We know what you want to buy:a demographic-based system for product recommendation on microblogs

Product recommender systems are often deployed by e-commerce websites to improve user experience and increase sales. However, recommendation is limited by the product information hosted in those e-commerce sites and is only triggered when users are performing e-commerce activities. In this paper, we develop a novel product recommender system called METIS, a MErchanT Intelligence recommender System, which detects users' purchase intents from their microblogs in near real-time and makes product recommendation based on matching the users' demographic information extracted from their public profiles with product demographics learned from microblogs and online reviews. METIS distinguishes itself from traditional product recommender systems in the following aspects: 1) METIS was developed based on a microblogging service platform. As such, it is not limited by the information available in any specific e-commerce website. In addition, METIS is able to track users' purchase intents in near real-time and make recommendations accordingly. 2) In METIS, product recommendation is framed as a learning to rank problem. Users' characteristics extracted from their public profiles in microblogs and products' demographics learned from both online product reviews and microblogs are fed into learning to rank algorithms for product recommendation. We have evaluated our system in a large dataset crawled from Sina Weibo. The experimental results have verified the feasibility and effectiveness of our system. We have also made a demo version of our system publicly available and have implemented a live system which allows registered users to receive recommendations in real time. © 2014 ACM.

Theory of hybrid computational and physical measurement-based integration of thermal and dimensional measurement

In dimensional metrology, often the largest source of uncertainty of measurement is thermal variation. Dimensional measurements are currently scaled linearly, using ambient temperature measurements and coefficients of thermal expansion, to ideal metrology conditions at 20˚C. This scaling is particularly difficult to implement with confidence in large volumes as the temperature is unlikely to be uniform, resulting in thermal gradients. A number of well-established computational methods are used in the design phase of product development for the prediction of thermal and gravitational effects, which could be used to a greater extent in metrology. This paper outlines the theory of how physical measurements of dimension and temperature can be combined more comprehensively throughout the product lifecycle, from design through to the manufacturing phase. The Hybrid Metrology concept is also introduced: an approach to metrology, which promises to improve product and equipment integrity in future manufacturing environments. The Hybrid Metrology System combines various state of the art physical dimensional and temperature measurement techniques with established computational methods to better predict thermal and gravitational effects.

Influence of reaction atmosphere (H2O, N2, H2, CO2, CO) on fluidized-bed fast pyrolysis of biomass using detailed tar vapor chemistry in computational fluid dynamics

Secondary pyrolysis in fluidized bed fast pyrolysis of biomass is the focus of this work. A novel computational fluid dynamics (CFD) model coupled with a comprehensive chemistry scheme (134 species and 4169 reactions, in CHEMKIN format) has been developed to investigate this complex phenomenon. Previous results from a transient three-dimensional model of primary pyrolysis were used for the source terms of primary products in this model. A parametric study of reaction atmospheres (H2O, N2, H2, CO2, CO) has been performed. For the N2 and H2O atmosphere, results of the model compared favorably to experimentally obtained yields after the temperature was adjusted to a value higher than that used in experiments. One notable deviation versus experiments is pyrolytic water yield and yield of higher hydrocarbons. The model suggests a not overly strong impact of the reaction atmosphere. However, both chemical and physical effects were observed. Most notably, effects could be seen on the yield of various compounds, temperature profile throughout the reactor system, residence time, radical concentration, and turbulent intensity. At the investigated temperature (873 K), turbulent intensity appeared to have the strongest influence on liquid yield. With the aid of acceleration techniques, most importantly dimension reduction, chemistry agglomeration, and in-situ tabulation, a converged solution could be obtained within a reasonable time (∼30 h). As such, a new potentially useful method has been suggested for numerical analysis of fast pyrolysis.