Neural Networks For Chemists

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Neural Networks For Chemists

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Author : Jure Zupan
language : en
Publisher: Wiley-VCH
Release Date : 1993-08-12

Neural Networks For Chemists written by Jure Zupan and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-08-12 with Science categories.

'... highly recommended ... could become a scientific bestseller ...' Spectroscopy Europe This self-study guide leads both students and professionals surely and swiftly from introductory principles to practical applications of neural networks. It will enable readers to apply them to their problems, either with a commercial neural network package or with a self-made program. The first part of the book describes the fundamental principles. It pinpoints the five most widely used neural networks and learning strategies, illustrated with lucid examples. The second part helps chemists to get a grip on neural networks by showing them numerous applications from diverse fields: - analytical chemistry and spectroscopy - process control and optimization of product composition - reactivity of organic compounds and QSAR - maps of electrostatic potentials - secondary structures of proteins 'The attractive and clear presentation of this book make it recommendable for the complete novice.' The Analyst

Neural Networks For Chemists

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Author : Jure Zupan
language : en
Publisher:
Release Date : 1993

Neural Networks For Chemists written by Jure Zupan and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with Chemistry categories.

Neural Networks In Chemistry And Drug Design

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Author : Jure Zupan
language : en
Publisher: Wiley-VCH
Release Date : 1999-10-25

Neural Networks In Chemistry And Drug Design written by Jure Zupan and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-10-25 with Science categories.

The second edition of this highly regarded text has been substantially expanded. Part VI "Applications" is updated from 12 to 21 examples with a new focus on applications in the area of drug design. From reviews of the first edition: ?This book offers a sound introduction to artificial neuronal networks, with insights into their architecture, functioning, and applications, which is intended not only for chemists... The excellent quality of the contents and the presentation should ensure that it reaches a wide international readership.?(Angewandte Chemie) 'One of the most useful aspects of the book is a walk-through of the whole process for each application: experimental design, choice and organization of the data, selection of network architecture and parameters, and analysis of the results... The careful approach embodied in this book is an antidote to the hype which has attended neuronal networks in recent years.' (Journal of the American Chemical Society) '... highly recommended ... could become a scientific bestseller ...' (Spectroscopy Europe) 'The attractive and clear presentation of this book make it recommendable to the complete novice.' (The Analyst) 'We strongly recommend it for library purchase and it will be a useful text for lecture courses.' (Chemistry & Industry)

Machine Learning In Chemistry

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Author : Jon Paul Janet
language : en
Publisher: American Chemical Society
Release Date : 2020-05-28

Machine Learning In Chemistry written by Jon Paul Janet and has been published by American Chemical Society this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-05-28 with Science categories.

Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important

Machine Learning In Chemistry

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Author : Hugh M. Cartwright
language : en
Publisher: Royal Society of Chemistry
Release Date : 2020-07-15

Machine Learning In Chemistry written by Hugh M. Cartwright and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-07-15 with Science categories.

Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.

Neural Networks In Chemical Reaction Dynamics

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Author : Lionel Raff
language : en
Publisher: Oxford University Press
Release Date : 2012-01-18

Neural Networks In Chemical Reaction Dynamics written by Lionel Raff and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-18 with Science categories.

This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.

Intelligent Software For Chemical Analysis

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Author : L.M.C. Buydens
language : en
Publisher: Elsevier
Release Date : 1993-09-03

Intelligent Software For Chemical Analysis written by L.M.C. Buydens and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-09-03 with Computers categories.

Various emerging techniques for automating intelligent functions in the laboratory are described in this book. Explanations on how systems work are given and possible application areas are suggested. The main part of the book is devoted to providing data which will enable the reader to develop and test his own systems. The emphasis is on expert systems; however, promising developments such as self-adaptive systems, neural networks and genetic algorithms are also described. The book has been written by chemists with a great deal of practical experience in developing and testing intelligent software, and therefore offers first-hand knowledge. Laboratory staff and managers confronted with commercial intelligent software will find information on the functioning, possibilities and limitations thereof, enabling them to select and use modern software in an optimum fashion. Finally, computer scientists and information scientists will find a wealth of data on the application of contemporary artificial intelligence techniques.

Quantum Chemistry In The Age Of Machine Learning

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Author : Pavlo O. Dral
language : en
Publisher: Elsevier
Release Date : 2022-09-16

Quantum Chemistry In The Age Of Machine Learning written by Pavlo O. Dral and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-16 with Science categories.

Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. Compiles advances of machine learning in quantum chemistry across different areas into a single resource Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry

Neural Networks For Chemical Engineers

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Author : A. B. Bulsari
language : en
Publisher: Elsevier Publishing Company
Release Date : 1995

Neural Networks For Chemical Engineers written by A. B. Bulsari and has been published by Elsevier Publishing Company this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Computers categories.

Hardbound. Although neural and connectionist models have been known for decades, their first appearance in chemical engineering was as late as 1988. This book is an attempt to expedite a cautious intake of neural networks into chemical engineering.Besides core chemical engineering, it includes applications in process engineering, biochemical engineering, and metallurgical engineering. Of the 27 chapters, six cover theoretical issues and the remaining 21 cover applications.

Artificial Neural Networks In Biological And Environmental Analysis

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Author : Grady Hanrahan
language : en
Publisher: CRC Press
Release Date : 2011-01-18

Artificial Neural Networks In Biological And Environmental Analysis written by Grady Hanrahan and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-01-18 with Mathematics categories.

Originating from models of biological neural systems, artificial neural networks (ANN) are the cornerstones of artificial intelligence research. Catalyzed by the upsurge in computational power and availability, and made widely accessible with the co-evolution of software, algorithms, and methodologies, artificial neural networks have had a profound