E-Book Overview
Optimization problems occur regularly in chemistry. The problems are diverse and vary from selecting the best wavelength design for optimal spectroscopic concentration predictions to geometry optimization of atomic clusters and protein folding. Numerous optimization tactics have been explored to solve these problems. While most optimizers maintain the ability to locate global optima for simple problems, few are robust against local optima convergence with regard to hard or large scale optimization problems. Simulated annealing (SA) has shown a great tolerance to local optima convergence and is often called a global optimizer. The optimization algorithm has found wide use in numerous areas such as engineering, computer science, communication, image recognition, operation research, physics, and biology. Recently, SA and variations on it have shown considerable success in solving numerous chemical optimization problems. One thrust of this book is to demonstrate the utility of SA in a wide range chemical disciplines.
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DATA HANDLING IN SCIENCE AND TECHNOLOGY - VOLUME 15 Adaption of simulated annealing to chemical optimization problems DATA HANDLING IN SCIENCE AND TECHNOLOGY Advisory Editors: B.G.M. Vandeginste and S.C. Rutan Other volumes in this series: Volume 1 Microprocessor Programming and Applications for Scientists and Engineers by R.R. Smardzewski Volume 2 Chemometrics: A Textbook by D.L. Massart, B.G.M. Vandeginste, S.N. Deming, Y. Michotte and L. Kaufman Volume 3 Experimental Design: A Chemometric Approach by S.N. Deming and S.L. Morgan Volume 4 Advanced Scientific Computing in BASIC with Applications in Chemistry, Biology and Pharmacology by P. Valk() and S. Vajda Volume 5 PCs for Chemists, edited by J. Zupan Volume 6 Scientific Computing and Automation (Europe) 1990, Proceedings of the Scientific Computing and Automation (Europe) Conference, 12-15 June, 1990, Maastricht, The Netherlands, edited by E.J. Karjalainen Volume 7 Receptor Modeling for Air Quality Management, edited by P.K. Hopke Volume 8 Design and Optimization in Organic Synthesis by R. Carlson Volume 9 Multivariate Pattern Recognition in Chemometrics, illustrated by case studies, edited by R.G. Brereton Volume 10 Sampling of Heterogeneous and Dynamic Material Systems: theories of heterogeneity, sampling and homogenizing by P.M. Gy Volume 11 Experimental Design: A Chemometric Approach (Second, Revised and Expanded Edition) by S.N. Deming and S.L. Morgan Volume 12 Methods for Experimental Design: principles and applications for physicists and chemists by J.L. Goupy Volume 13 Intelligent Software for Chemical Analysis, edited by L.M.C. Buydens and P.J. Schoenmakers Volume 14 The Data Analysis Handbook, by I.E. Frank and R. Todeschini Volume 15 Adaption of simulated annealing to chemical optimization problems, edited by J.H. Kalivas DATA HANDLING IN SCIENCE AND TECHNOLOGY — VOLUME 15 Advisory Editors: B.G.M. Vandeginste and S.C. Rutan Adaption of simulated annealing to chemical optimization problems edited by JOHN H. KALIVAS Department of Chemistry, Idaho State University, Pocatello, ID 83209, U.S.A. 1995 ELSEVIER Amsterdam — Lausanne — New York — Oxford — Shannon — Tokyo ELSEVIER SCIENCE B.V. Sara Burgerhartstraat 25 P.O. Box 211, 1000 AE Amsterdam, The Netherlands ISBN 0-444-81895-2 © 1995 Elsevier Science B.V. All rights reserved. No part of this publication may be reproduced, stored in a retrieval system or transmitted in any form or by any means, electronic, mechanical, photocopying, recording or otherwise, without the prior written permission of the publisher, Elsevier Science B.V., Copyright & Permissions Department, P.O. Box 521, 1000 AM Amsterdam, The Netherlands. Special regulations for readers in the USA – This publication has been registered with the Copyright Clearance