Support Vector Machine In Chemistry
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Support Vector Machine In Chemistry
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Author : Nianyi Chen
language : en
Publisher: World Scientific
Release Date : 2004
Support Vector Machine In Chemistry written by Nianyi Chen and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with Science categories.
In recent years, a new method of data processing using the support vector machine (SVM) has been introduced to the field of chemistry. Compared with other methods of data processing, the SVM has the advantage of good prediction reliability. It is especially suitable for small sample sizes, such as in chemical research on QSAR/QSPR work, materials and experimental design, phase diagram prediction, etc. The SVM is fast becoming a useful tool for chemists. This book provides a systematic approach to the principles and algorithms of the SVM, and looks at its application in many branches of chemistry.
Support Vector Machines And Their Application In Chemistry And Biotechnology
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Author : Yizeng Liang
language : en
Publisher: CRC Press
Release Date : 2016-04-19
Support Vector Machines And Their Application In Chemistry And Biotechnology written by Yizeng Liang and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Computers categories.
Support vector machines (SVMs) are used in a range of applications, including drug design, food quality control, metabolic fingerprint analysis, and microarray data-based cancer classification. While most mathematicians are well-versed in the distinctive features and empirical performance of SVMs, many chemists and biologists are not as familiar wi
Reviews In Computational Chemistry Volume 23
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2007-02-26
Reviews In Computational Chemistry Volume 23 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-02-26 with Science categories.
THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Encyclopedia Of Physical Organic Chemistry 6 Volume Set
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Author : Zerong Wang
language : en
Publisher: John Wiley & Sons
Release Date : 2017-04-17
Encyclopedia Of Physical Organic Chemistry 6 Volume Set written by Zerong Wang and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-04-17 with Science categories.
Winner of 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE This encyclopedia offers a comprehensive and easy reference to physical organic chemistry (POC) methodology and techniques. It puts POC, a classical and fundamental discipline of chemistry, into the context of modern and dynamic fields like biochemical processes, materials science, and molecular electronics. Covers basic terms and theories into organic reactions and mechanisms, molecular designs and syntheses, tools and experimental techniques, and applications and future directions Includes coverage of green chemistry and polymerization reactions Reviews different strategies for molecular design and synthesis of functional molecules Discusses computational methods, software packages, and more than 34 kinds of spectroscopies and techniques for studying structures and mechanisms Explores applications in areas from biology to materials science The Encyclopedia of Physical Organic Chemistry has won the 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE. The PROSE Awards recognize the best books, journals and digital content produced by professional and scholarly publishers. Submissions are reviewed by a panel of 18 judges that includes editors, academics, publishers and research librarians who evaluate each work for its contribution to professional and scholarly publishing. You can find out more at: proseawards.com Also available as an online edition for your library, for more details visit Wiley Online Library
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.
Chemometrics For Pattern Recognition
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Author : Richard G. Brereton
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-28
Chemometrics For Pattern Recognition written by Richard G. Brereton and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-28 with Science categories.
Over the past decade, pattern recognition has been one of the fastest growth points in chemometrics. This has been catalysed by the increase in capabilities of automated instruments such as LCMS, GCMS, and NMR, to name a few, to obtain large quantities of data, and, in parallel, the significant growth in applications especially in biomedical analytical chemical measurements of extracts from humans and animals, together with the increased capabilities of desktop computing. The interpretation of such multivariate datasets has required the application and development of new chemometric techniques such as pattern recognition, the focus of this work. Included within the text are: ‘Real world’ pattern recognition case studies from a wide variety of sources including biology, medicine, materials, pharmaceuticals, food, forensics and environmental science; Discussions of methods, many of which are also common in biology, biological analytical chemistry and machine learning; Common tools such as Partial Least Squares and Principal Components Analysis, as well as those that are rarely used in chemometrics such as Self Organising Maps and Support Vector Machines; Representation in full colour; Validation of models and hypothesis testing, and the underlying motivation of the methods, including how to avoid some common pitfalls. Relevant to active chemometricians and analytical scientists in industry, academia and government establishments as well as those involved in applying statistics and computational pattern recognition.
Tutorials In Chemoinformatics
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Author : Alexandre Varnek
language : en
Publisher: John Wiley & Sons
Release Date : 2017-06-22
Tutorials In Chemoinformatics written by Alexandre Varnek and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-06-22 with Science categories.
30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.
Reviews In Computational Chemistry Ii
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Author : Donald B. Boyd
language : en
Publisher: Wiley-VCH
Release Date : 1991
Reviews In Computational Chemistry Ii written by Donald B. Boyd and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991 with Chemistry categories.
This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 23 covers linear scaling methods for quantum chemistry variational transition state theory, coarse grain modeling of polymers, support vector machines, conical intersections, analysis of information content using shannon entropy and historical insights into how computing evolved in the pharmaceutical industry. Book jacket.
Knowledge Discovery With Support Vector Machines
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Author : Lutz H. Hamel
language : en
Publisher: John Wiley & Sons
Release Date : 2011-09-20
Knowledge Discovery With Support Vector Machines written by Lutz H. Hamel and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-09-20 with Computers categories.
An easy-to-follow introduction to support vector machines This book provides an in-depth, easy-to-follow introduction to support vector machines drawing only from minimal, carefully motivated technical and mathematical background material. It begins with a cohesive discussion of machine learning and goes on to cover: Knowledge discovery environments Describing data mathematically Linear decision surfaces and functions Perceptron learning Maximum margin classifiers Support vector machines Elements of statistical learning theory Multi-class classification Regression with support vector machines Novelty detection Complemented with hands-on exercises, algorithm descriptions, and data sets, Knowledge Discovery with Support Vector Machines is an invaluable textbook for advanced undergraduate and graduate courses. It is also an excellent tutorial on support vector machines for professionals who are pursuing research in machine learning and related areas.
Developments In Applied Artificial Intelligence
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Author : Tim Hendtlass
language : en
Publisher: Springer
Release Date : 2003-08-02
Developments In Applied Artificial Intelligence written by Tim Hendtlass and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-08-02 with Computers categories.
Arti?cial Intelligence is a ?eld with a long history, which is still very much active and developing today. Developments of new and improved techniques, together with the ever-increasing levels of available computing resources, are fueling an increasing spread of AI applications. These applications, as well as providing the economic rationale for the research, also provide the impetus to further improve the performance of our techniques. This further improvement today is most likely to come from an understanding of the ways our systems work, and therefore of their limitations, rather than from ideas ‘borrowed’ from biology. From this understanding comes improvement; from improvement comes further application; from further application comes the opportunity to further understand the limitations, and so the cycle repeats itself inde?nitely. In this volume are papers on a wide range of topics; some describe appli- tions that are only possible as a result of recent developments, others describe new developments only just being moved into practical application. All the - pers re?ect the way this ?eld continues to drive forward. This conference is the 15th in an unbroken series of annual conferences on Industrial and Engineering Application of Arti?cial Intelligence and Expert Systems organized under the auspices of the International Society of Applied Intelligence.