Book Review Neural Networks for Chemists. An Introduction. By J. Zupan and J. Gasteigerкод для вставкиСкачать
BOOKS on the other. that their readers should master quantum mechanics up to the (spin) density matrix, the Hilbert space and the like. In my opinion it is a complete illusion to hope that someone who needs an introduction to complex numbers is able to appreciate any exposition of quantum mechanics. I am afraid, therefore, that Hennel’s and Klinowski’s book is of little help to those who have not previously followed a course in quantum mechanics. For those who have done so (and have worked through their homework problems) the book may be a useful revision. and they may like to see how quantum mechanics is applied cwx-tly and simply and at great length to practical cases. However, a major problem is that the book does not lead the reader far enough. Almost all the fundamentals remain on an educational, a cultural level. They d o not open the door to practical modern N M R . On the whole the book breathes the air of the fifties. maybe sixties. Pake’s ingenious but hopelessly obsolete “high frequency bridge“ is described to illustrate how N M R is detected. Pulse and F T N M R are discussed but no modern probehead or related instrumentation is shown. Of the total of 54 references no less than 37 appeared in o r before 1967. and 19 of these are from the fifties. All those from after 1980 are monographs and textbooks. Abragani appears under 1983, whereas I bought my copy of his book in 1961. The final chapter is on “Nuclear Magnetic Relaxation”. It brought me an almost nostalgic re-encounter with Gierer and Wirtz (1953) and their microviscosity coefficients. I had hoped for a more up-todate climax. I recommend the book for introductory N M R teaching. either in a class or in a laboratory course, and to all those who d o practical N M R work and desperately feel that they d o not really understand the fundamentals of their experimental tool. But they should not expect a link between these fundamentals and their own work. U. Hueherlen Max-Planck-Institut fur medizinische Forschung Heidelberg (FRG) Neural Networks for Chemists. An Introduction. By J. Zupan and J. Gasteiger. VCH Verlagsgesellschaft, Weinheim/VCH Publishers, New York, 1993. 305 pp., hardcover DM 138.00, paperback DM 68.00. -ISBN 3-527-28592-X/1-56081791-7 (hardcover), 3-527-28603-91 1-56081-793-3 (paperback) To explain precisely the basic concepts of a new interdisciplinary area of research and communicate them to a wide readership is a difficult task. Jure Zapan and Johann Gasteiger have managed to d o this very successfully. This book offers a sound introduction to artificial neural networks, with insights into their architecture, functioning, and applications, which is intended not only for chemists but also for scientists from other disciplines. The capabilities and limitations of different systems are compared and evaluated. The authors have sensibly limited their treatment to a few carefully chosen and clearly distinguished types of networks, explaining how they are used for classifying, modeling, and analyzing molecules and their properties, for evaluating visual images (e.g.. to interpret spectra o r to analyze structure-activity relationships), and for controlling chemical reactions. The book is written in a readable style and is well structured. The reader’s task is made easier by providing a short summary of the main learning objectives at the start of each chapter, and by the use of easily remembered mnemonics. The treatment is divided into two parts, one concerned with theory and the other with describing different types of applications. This arrangement means that, after studying the clear and very informative introduction to the topic, the reader can look at the examples of applications and assess the suitability of the chosen method in each case, possibly even suggesting an alternative solution. The chapters on Kohonen networks and counterpropagation systems are especially good. The examples of applications, such as the representation of the three-dimensional electrostatic potential of a molecule in the form of a two-dimensional map using the Kohonen approach, surprise one at first by the simplicity of the concepts, but this is in itself an illustration of one of the strengths of artificial neural networks. The authors explain clearly and concisely how these principles can be applied in order to make an appropriate selection of representative data for an analysis using neural networks. The reader is not distracted from the core issues by too many literature references in the text; instead the authors give a useful selection at the end of each chapter. In OUJ view there are only a few aspects of neural networks that have not been fully covered in the book. The authors have not discussed effective algorithms for the systematic optimization of network architectures --for example, genetic algorithms. Also, in restricting the discussion to the back-propagation algorithm for multipositional networks the authors have covered only a part (admittedly by far the largest) of the range of reliable strategies for supervised learning. A similar criticism applies to the choice of applications. In particular. the analysis of biological macromolecules receives only marginal treatment, being limited to predicting the three-dimensional structures of proteins from their amino acid sequences. Here it would have been desirable to include some more examples -e.g., the use ofneural networks to analyze data banks- -as these methods have already advanced considerably and much effort is being put into further developments. However. additional topics such as these can no doubt be included in a second edition. This is a very well-written guide for anyone who wants to make greater use of information theories in chemistry. The excellent quality of the contents and the presentation should ensure that it reaches a wide international readership. Gisbert Schneidu. Paul Wrerle Institut fur Medizinischel Technische Physik und Lasermedizin der Freien Universitiit Berlin (FRG) Homogeneous Transition Metal Catalyzed Reactions. Edited by W R. Moser and D.W Slocum. (Series: Advances in Chemistry, Vol. 230.) American Chemical Society, Washington, DC, 1992. 625 pp., hardcover $! 139.95.-ISBN 0-8412-2007-7 This book contains a substantial number of the presentations from the symposium on “New Science in Homogeneous Transition Metal Catalyzed Reactions”, held during the 199th National Meeting of the American Chemical Society, in Boston, Massachusetts, April 22-27, 1990. About one third of the chapters have been written by chemists working in industrial laboratories. The authors are in general very well known for their contributions to the field. The fact that the papers are subjected to the editorial standards of the ACS is a further warranty for the high quality of the book.