Machine Learning in Chemistry

2020-05-28 Science

Author : Jon Paul Janet
Release : 2020-05-28
Genre : Science
Kind : eBook
Book Rating : 005/5 ( reviews)

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Book Synopsis Machine Learning in Chemistry by : Jon Paul Janet

Download or read book Machine Learning in Chemistry written by Jon Paul Janet. This book was released on 2020-05-28. Available in PDF, EPUB and Kindle. Book excerpt: 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

2020-07-15 Science

Author : Hugh M. Cartwright
Release : 2020-07-15
Genre : Science
Kind : eBook
Book Rating : 897/5 ( reviews)

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Book Synopsis Machine Learning in Chemistry by : Hugh M. Cartwright

Download or read book Machine Learning in Chemistry written by Hugh M. Cartwright. This book was released on 2020-07-15. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Machine Learning in Chemistry

2020-10-22 Science

Author : Edward O. Pyzer-Knapp
Release : 2020-10-22
Genre : Science
Kind : eBook
Book Rating : 052/5 ( reviews)

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Book Synopsis Machine Learning in Chemistry by : Edward O. Pyzer-Knapp

Download or read book Machine Learning in Chemistry written by Edward O. Pyzer-Knapp. This book was released on 2020-10-22. Available in PDF, EPUB and Kindle. Book excerpt: Atomic-scale representation and statistical learning of tensorial properties -- Prediction of Mohs hardness with machine learning methods using compositional features -- High-dimensional neural network potentials for atomistic simulations -- Data-driven learning systems for chemical reaction prediction: an analysis of recent approaches -- Using machine learning to inform decisions in drug discovery : an industry perspective -- Cognitive materials discovery and onset of the 5th discovery paradigm.

Quantum Chemistry in the Age of Machine Learning

2022-09-16 Science

Author : Pavlo O. Dral
Release : 2022-09-16
Genre : Science
Kind : eBook
Book Rating : 043/5 ( reviews)

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Book Synopsis Quantum Chemistry in the Age of Machine Learning by : Pavlo O. Dral

Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral. This book was released on 2022-09-16. Available in PDF, EPUB and Kindle. Book excerpt: 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

Machine Learning in Chemistry

2020-07-15 Science

Author : Hugh M Cartwright
Release : 2020-07-15
Genre : Science
Kind : eBook
Book Rating : 241/5 ( reviews)

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Book Synopsis Machine Learning in Chemistry by : Hugh M Cartwright

Download or read book Machine Learning in Chemistry written by Hugh M Cartwright. This book was released on 2020-07-15. Available in PDF, EPUB and Kindle. Book excerpt: 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.

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