Symposium GGenetic Algorithms in Materials Science and Engineering |
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Symposium GGenetic Algorithms in Materials Science and Engineering |
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GENETIC ALGORITHMS - A NUMERICAL TOOL FOR SOLVING COMPUTATIONAL TASKS IN SCIENCE, TECHNOLOGY, MEDICINE ( GENERAL INFORMATION)
In recent years, genetic algorithms have been used increasingly to solve difficult optimisation tasks in various domains of science and technology. Numerous problems in materials science and related fields have been shown to be solvable by exploiting these techniques. The EMRS Fall Meeting Symposium G (Genetic Algorithms in Materials Science and Engineering, acronym: GAMS2007) will provide a forum for establishing the current state-of-the-art of these techniques and their applications in materials science.
Genetic or Evolutionary Algorithms have been developing rapidly especially since the mid-1990s. Their applications cover virtually all domains of science, technology, medicine, and indeed everyday life, and have been facilitated by the availability of computer programs developed by specialists. Such programs can be readily adapted to include specific user-defined tasks. The symposium is intended to collect presentations concerning applications of these techniques in materials science, with the aim of promoting this methodology within the field and thus encouraging the more widespread application of these techniques to solve more difficult and challenging scientific and technological problems in the future. Novel applications will be encouraged, as well as presentation of public-domain codes that enable applications by any user. The technique is particularly adaptable to video visualization: for example, visualization of the process of optimization (finding the global minimum), illustrating the dynamics of "evolutionary" processes. The organisers will encourage the lecturers to prepare video illustrations within their lectures.
The symposium will give particular emphasis to the exchange of information on advances in methodology and in promoting the opportunities for applying this methodology among materials scientists.
The principle of action of a genetic algorithm consists of the generation of a starting population which is then subjected to the application of so-called genetic operators which mimic, in a simplified way, the evolutionary mechanisms known from the world of living organisms: mutation, selection and crossover. The population members are spread over the search space, but with proper specification of selection rules and operator parameters, convergence towards the optimal solution occurs, with a tendency to detect local optima and ultimately to find the global optimum. The methodology is also applicable to dynamic problems. The nature of the method is well suited to parallel computing (using numerous processors or computers).
Particular utility of genetic algorithms is ascribed for problems in which:
- it is impossible to define the gradient of the cost function,
- the number of variables is large,
- the cost function is not defined analytically,
- the cost function exhibits numerous local minima,
- numerous and/or complex constraints are required to be
applied.
GENETIC ALGORITHMS: APPLICATIONS IN MATERIALS SCIENCE AND RELATED FIELDS
Genetic Algorithms provide a valuable and rapid method for solving difficult optimization tasks in various domains of science, technology, medicine and industry, such as controlling the traffic on streets of big towns, control of aircraft in airports, or travelling-salesman task.
Numerous problems in materials science and related fields such as solid-state physics and chemistry, crystallography and mineralogy, have also been shown to be solvable by exploiting these techniques. The problems solved encompass a broad spectrum of applications including:
- modelling of materials, simulation of nanocrystals and
atomic/molecular clusters,
- optimisation of metallugical processes; ironmaking
- search for new materials of desired properties &
crystal/protein structure prediction,
- crystal structure solution,
- texture analysis, powder pattern indexing & indexing
crystal faces,
- control of crystal growth and multilayer growth processes,
- catalyst design & drug design,
- solving computational problems in spectroscopy,
- RNA and protein folding,
- analysis of physical and structural properties of crystal
surfaces and thin layer systems.
EARLIER EVENTS INVOLVING APPLICATIONS OF GENETIC OR EVOLUTIONARY COMPUTATIONS IN MATERIALS SCIENCE AND CLOSELY RELATED FIELDS
SESSIONS ON GENETIC ALGORITHMS IN ENGINEERING AND RELATED FIELDS AT CONFERENCES:
·
International Conference on Computers and Industrial
Engineering,
Ashikaga, Japan (1994),
Shanghai, China (1995),
Kyongju, Korea (1996),
Cairo, Egypt (1997),
Limerick, Ireland (2003).
·
International Conference on Engineering Design and Automation,
Bangkok, Thailand (1997 ),
Maui, Hawaii (1998),
Vancouver, Canada (1999 ),
Orlando, USA (2000),
Las Vegas, USA (2001),
Maui, Hawaii (2002).
SESSION: Evolutionary Computation in Steel Industry, EUFIT 1998 (6th European Congress omn Intelligent Techniques and Soft Computing, Aachen, Sept. 7-10 1998)
WORKSHOP: International Workshop on Neural Network and Genetic Algorithm in Materials Science & Engineering , Shibpur, India, January 11-13, 2006
________________________________________________(Updated 13-th May 2007)
SCIENTIFIC COMMITTEE:
Jarmo T. Alander, Vaasa University, Vaasa, Finland
Miran Brezočnik, University of Maribor, Maribor, Slovenia
Lutgarde M.C. Buydens, Catholic University of Nijmegen, Nijmegen, Netherlands
João Paulo Davim, University of Aveiro, Aveiro, Portugal
George S. Dulikravich, Florida International University, Miami (FL), USA
Sakir Erkoç, Middle East Technical University, Ankara, Turkey
Julian D. Gale, Curtin University of Technology, Perth, Australia
Gustav Gerber, University of Würzburg, Würzburg, Germany
Marek W. Gutowski, Institute of Physics, Polish Academy of Sciences,Warsaw, Poland
Jacek Jackiewicz, University of Technology and Life Sciences, Bydgoszcz, Poland
Zbigniew Kaszkur , Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland
Gui-Rong Liu, National University, Singapore
Henrik Saxén, Åbo Akademi University, Åbo, Finland
Harold A. Scheraga, Cornell University, Ithaca (NY), USA
Patrick Siarry, Université Paris 12, Créteil, France
Kee-Sun Sohn, Sunchon National University, Sunchon, Chonnam, South Korea
David J. Wales, University of Cambridge, Cambridge, United Kingdom
MAIN TOPICS:
A. THE METHOD AND ITS DEVELOPMENT
• genetic algorithm as a global optimisation & search tool
• genetic operators: nature, structure, improvements, new
operators
• parameter values: universal or problem specific?
• finding multiple solutions (local minima)
• maintaining the population diversity
• treatment of constraints
• soft and hard penalties
• convergence criteria
• convergence studies
• hybrid methods
• ready-to-use software
• parallel computing strategies
• other global-optimisation methods
B. APPLICATIONS OF THE METHOD TO MATERIALS SCIENCE PROBLEMS
B1. MATERIALS STRUCTURE AND DESIGN; METALLURGY
• first-principles calculation using evolutionary
energy-minimisation methodologies
• search for new materials
• various applications in solid-state physics, chemistry and
biology
• materials design and manufacturing
• optimising device fabrication
• lithography
• control of crystal growth and thin film growth processes
• design of composite materials
• control of metallurgical processes
• ironmaking
• steelmaking
B2. DESIGN OF CHEMICAL COMPOUNDS WITH DESIRED PROPERTIES
• design of various materials with desired properties
• catalysts design
• drug design
B3. NANOSCIENCE:
• structure modelling for nanoalloys
• structure modelling for atomic and molecular clusters
B4. CRYSTAL STRUCTURE
• prediction of crystal structure
• calculation of phase diagrams
• structure solution
• determination of surface structure
• structure modelling
• protein structure prediction
B5. ANALYSIS OF MATERIAL PROPERTIES
• modelling of material properties
• applications in diffraction and spectroscopic analysis
• material texture analysis
• simulation of specular reflectivity for thin layers, liquid
crystals, Langmuir-Blodgett films
• properties of crystal surface
INVITED LECTURES:
LECTURES DEVOTED TO THE EVOLUTIONARY GLOBAL SEARCH/OPTIMSATION METHODS AND TO ALTERNATIVE METHODS
Jarosław Arabas,
Institute of Electronic Systems, Warsaw University of Technology,
Warsaw, Poland,
Evolutionary method as a space searching tool -
its basic features, advantages and drawbacks
Pierre Collet,
(1)
Laboratoire d'Informatique du Littoral, Université du Littoral Côte
d'Opale (ULCO), Centre Universitaire de la Mi-Voix, Calais, France
(until August 2007); (2) LSiiT Laboratory, University of Strasbourg,
Strasbourg, France (since September 2007),
Unification of all evolutionary
paradigms
Florent Calvo,
Université de Lyon, Villeurbanne, Lyon, France,
Alternative global search methods
MATERIALS: GENERAL
Nirupam Chakraborti,
Dept. of Metallurgical & Materials Engineering, Indian Institute
of Technology, Kharagpur, India, (Co-authors J. Ravichandran, S.
Ramanathan, B. Bhattacharya)
Tailor-made material design: An evolutionary approach using
multi-objective genetic algorithms
Jooyoung Lee,
School of Computational Sciences, Korea Institute for Advanced
Study, Seoul, Korea, (Co-authors: K.Y. Joo, J.W. Lee)
High-accuracy protein-structure prediction by global
optimization
El-Ghazali Talbi,
Laboratoire d'Informatique Fondamentale de Lille - UMR CNRS,
Université des Sciences et Technologies de Lille, Villeneuve d'Ascq,
France,
A parallel evolutionary algorithm for
molecule-structure prediction
MATERIALS DESIGN
Manfred Baerns,
Department of Inorganic Chemistry, Fritz-Haber-Institute of
Max-Planck-Gesellschaft, Berlin (Dahlem),
Germany, (Co-author: M. Holena)
Design of experimens and data analysis in the search for new
compositions of heterogeneous catalysts
David Farrusseng,
Institut de Recherches sur la Catalyse, CNRS, Villeurbanne,
France,
OptiCat: a general open-source optimization
platform for library design - application to catalyst design
Gour G. Roy,
Indian Institute of Technology,Kharagpur (IIT), Kharagpur, India
(Co-author: G.M. Chowdhury)
Application of Genetic Algorithm (GA) to estimate the rate
parameters for reduction of iron ore-graphite composite pellets in a
packed bed reactor
Kee-Sun Sohn,
Dept. of Materials Science and Metallurgical Engineering, Sunchon
National University, Sunchon, Chonnam, South Korea, (Co-authors:
J.H. Kwak, Y.S. Jung, C. Kulshreshtha)
Search for new phosphors for displays and lightings using
genetic algorithms
Miran Brezočnik,
Intelligent Manufacturing Systems Laboratory, University of Maribor,
Maribor, Slovenia, (Co-author: S. Brezovnik)
Dynamic modelling of material properties by intelligent
systems
Kenneth D.M. Harris,
Cardiff School of Chemistry, Cardiff University, Cardiff, Wales,
UK,
Optimization and applications of genetic algorithms for
structure determination from powder diffraction data
Jacek Jackiewicz,
University of Technology & Agriculture, Department of Mechanical
Engineering, Bydgoszcz, Poland
Calibration and evaluation of a combined
fracture model for the microvoid formation that competes with shear
in the polycrystalline microstructure by means of evolutionary
algorithms
Jacek Tarasiuk,
Faculty of Physics and Applied Computer Science, AGH University of
Science and Technology, Krakow, Poland,
Genetic alghorithms in texture analysis
Maryjane Tremayne,
School of Chemistry, University of Birmingham, Edgbaston,
Birmingham, United Kingdom (Co-author: S.Y. Chong),
Cultural Differential Evolution: combined optimisation applied to
structure solution from powder diffraction data
Scott M. Woodley,
Davy Faraday Reserach Laboratory (DFRL), The Royal Institution,
London, UK, (Co-author: C.R.A. Catlow)
In search of key structures (not global minima)
[SPECIAL JOINT SESSION] with the Workshop "Perspectives of
Nanoscience and Nanotechnology"
Tomasz Dietl (Workshop speaker), (1)
Institute of Physics, Polish Academy of Sciences, Warsaw,
Poland;
(2) Institute of Theoretical Physics, University of Warsaw, Warsaw,
Poland,
Semiconductor spintronics
C. Richard A. Catlow (Symposium G speaker),
Davy Faraday Research Laboratory, The Royal Institution of Great
Britain, London, UK,
Computer modelling in Materials and
NanoScience
Thomas Schimmel (Workshop speaker),
Institute of Applied Physics,
University of Karlsruhe, Karlsruhe, Germany,
Single molecule transistor
MODELLING OF LOW-DIMENSIONAL OBJECTS: NANOMATERIALS, CLUSTERS, SURFACES
Cristian V. Ciobanu,
Division of Engineering, Colorado School of Mines, Golden, Colorado,
USA,
Global optimization of 1-D and 2-D
semiconductor nanostructures
Bernd Hartke,
Institute for Physical Chemistry, Christian-Albrechts-University of
Kiel, Kiel, Germany,
Global structure optimization of atomic and
molecular clusters: evolutionary strategies and results
Roy
L. Johnston,
School of Chemistry, University of Birmingham, Edgbaston,
Birmingham, UK,
Design and application of genetic algorithms
for structural optimization of nanoalloys
Yiming Li,
Dept. of Communication Engineering, National Chiao Tung
University, Hsinchu, Taiwan,
Hybrid optimization approach to modelling
of semiconductor nanostructure and devices
Mark Miller,
Centre for Computational Chemistry, University of Cambridge,
Cambridge, UK,
Basin hopping and global optimisation of
clusters
Wojciech Paszkowicz, Institute of Physics, PAS, Warsaw, Poland (Chairman)
Kenneth D.M. Harris, Cardiff University, Wales, UK (Chairman)
C. Richard A. Catlow, The Royal Institution, London, UK
Nirupam Chakraborti, Indian Institute of Technology, Kharagpur, India
Bernd Hartke, University of Kiel, Germany
Wladek Minor, University of Virginia, Charlottesville, USA
Symposium G is organised in cooperation with the network "New Materials and Sensors for Optoelectronics, Computer Science, Energetics and Medicine"
The proceedings of Symposium G "Genetic Algorithms in Materials Science and Engineering" (GAMS2007) will be published in:
Computational Materials Science (Elsevier) http://www.elsevier.com/wps/find/journaldescription.cws_home/523412/description#description.
The manuscripts will be collected during the meeting.
Manuscript size:
up to 18-20 manuscript pages for invited
lectures
up to 14-16 manuscript pages for oral contributions
up to 8-10 manuscript pages for poster contributions
More technical details on the manuscript
preparation can be found at the journal webpage:
http://www.elsevier.com/wps/find/journaldescription.cws_home/523412/authorinstructions
__________________________________________________(Updated 21st August 2007)
For sponsorship, advertising or exhibiting information at this symposium, please contact the organisers indicated below.
Wojciech Paszkowicz
Institute of Physics
Polish Academy of Sciences
Al. Lotnikow 32/46
PL-02-668 Warsaw
Poland
[email protected]
Kenneth D.M. Harris
School of Chemistry
Cardiff University
Park Place
Cardiff
CF10 3AT Wales
[email protected]
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