Machine Learning In Chemistry
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Machine Learning In Chemistry
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Author : Edward O. Pyzer-Knapp
language : en
Publisher:
Release Date : 2020-10-22
Machine Learning In Chemistry written by Edward O. Pyzer-Knapp and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-10-22 with Science categories.
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.
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.
Artificial Intelligence In Chemistry
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Author : José S. Torrecilla
language : en
Publisher: Frontiers Media SA
Release Date : 2020-07-17
Artificial Intelligence In Chemistry written by José S. Torrecilla and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-07-17 with categories.
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
Machine Learning In Chemistry
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Author : Edward O. Pyzer-Knapp
language : en
Publisher:
Release Date : 2019
Machine Learning In Chemistry written by Edward O. Pyzer-Knapp and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Chemistry categories.
Machine Learning In Chemical Safety And Health
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Author : Qingsheng Wang
language : en
Publisher: John Wiley & Sons
Release Date : 2023-02-06
Machine Learning In Chemical Safety And Health written by Qingsheng 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 2023-02-06 with Technology & Engineering categories.
Introduces Machine Learning Techniques and Tools and Provides Guidance on How to Implement Machine Learning Into Chemical Safety and Health-related Model Development There is a growing interest in the application of machine learning algorithms in chemical safety and health-related model development, with applications in areas including property and toxicity prediction, consequence prediction, and fault detection. This book is the first to review the current status of machine learning implementation in chemical safety and health research and to provide guidance for implementing machine learning techniques and algorithms into chemical safety and health research. Written by an international team of authors and edited by renowned experts in the areas of process safety and occupational and environmental health, sample topics covered within the work include: An introduction to the fundamentals of machine learning, including regression, classification and cross-validation, and an overview of software and tools Detailed reviews of various applications in the areas of chemical safety and health, including flammability prediction, consequence prediction, asset integrity management, predictive nanotoxicity and environmental exposure assessment, and more Perspective on the possible future development of this field Machine Learning in Chemical Safety and Health serves as an essential guide on both the fundamentals and applications of machine learning for industry professionals and researchers in the fields of process safety, chemical safety, occupational and environmental health, and industrial hygiene.
Machine Learning In Molecular Sciences
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Author : Chen Qu
language : en
Publisher: Springer Nature
Release Date : 2023-11-02
Machine Learning In Molecular Sciences written by Chen Qu and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-11-02 with Computers categories.
Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation. This book presents recent machine learning applications in the broad research field of molecular sciences. Written by an international group of renowned experts, this edited volume covers both the machine learning methodologies and state-of-the-art machine learning applications in a wide range of topics in molecular sciences, from electronic structure theory to nuclear dynamics of small molecules, to the design and synthesis of large organic and biological molecules. This book is a valuable resource for researchers and students interested in applying machine learning in the research of molecular sciences.
Machine Learning And Hybrid Modelling For Reaction Engineering
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Author : Dongda Zhang
language : en
Publisher: Royal Society of Chemistry
Release Date : 2023-12-20
Machine Learning And Hybrid Modelling For Reaction Engineering written by Dongda Zhang 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 2023-12-20 with Science categories.
Computational And Data Driven Chemistry Using Artificial Intelligence
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Author : Takashiro Akitsu
language : en
Publisher: Elsevier
Release Date : 2021-10-08
Computational And Data Driven Chemistry Using Artificial Intelligence written by Takashiro Akitsu and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-08 with Science categories.
Computational and Data-Driven Chemistry Using Artificial Intelligence: Volume 1: Fundamentals, Methods and Applications highlights fundamental knowledge and current developments in the field, giving readers insight into how these tools can be harnessed to enhance their own work. Offering the ability to process large or complex data-sets, compare molecular characteristics and behaviors, and help researchers design or identify new structures, Artificial Intelligence (AI) holds huge potential to revolutionize the future of chemistry. Volume 1 explores the fundamental knowledge and current methods being used to apply AI across a whole host of chemistry applications. Drawing on the knowledge of its expert team of global contributors, the book offers fascinating insight into this rapidly developing field and serves as a great resource for all those interested in exploring the opportunities afforded by the intersection of chemistry and AI in their own work. Part 1 provides foundational information on AI in chemistry, with an introduction to the field and guidance on database usage and statistical analysis to help support newcomers to the field. Part 2 then goes on to discuss approaches currently used to address problems in broad areas such as computational and theoretical chemistry; materials, synthetic and medicinal chemistry; crystallography, analytical chemistry, and spectroscopy. Finally, potential future trends in the field are discussed. Provides an accessible introduction to the current state and future possibilities for AI in chemistry Explores how computational chemistry methods and approaches can both enhance and be enhanced by AI Highlights the interdisciplinary and broad applicability of AI tools across a wide range of chemistry fields