Quantum Chemistry in the Age of Machine Learning
- ISBN-10
- 0323886043
- ISBN-13
- 9780323886048
- Category
- Science
- Pages
- 702
- Language
- English
- Published
- 2022-09-16
- Publisher
- Elsevier
- Author
- Pavlo O. Dral
Description
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
Get the book
Similar books
-
Chemistry: An Introduction to General, Organic and Biological Chemistry
By Karen C. TimberlakeThis new edition introduces more problem-solving strategies and new conceptual and challenge problems. Also, each Chapter Review has been enhanced with Learning Goals to reinforce the mastery of concepts for students.
-
Chemistry: An Introduction to General, Organic, and Biological Chemistry
By Karen TimberlakeThis laboratory manual contains 42 experiments for the standard sequence of topics in general, organic, and biological chemistry.
-
Basic Chemistry
By Karen C. TimberlakeThe book guides students through basic chemistry problem solving with engaging visuals and a focus on developing the math skills necessary to be successful in the course.
-
General, Organic, and Biological Chemistry: Structures of Life, eBook, Global Edition
By Karen C. TimberlakeThe full text downloaded to your computer With eBooks you can: search for key concepts, words and phrases make highlights and notes as you study share your notes with friends eBooks are downloaded to your computer and accessible either ...
-
Basic Chemistry
By Karen C. Timberlake, William E. TimberlakeBasic Chemistry
-
Basic Chemistry, Books a la Carte Edition
By Karen C. TimberlakeBasic Chemistry, Books a la Carte Edition
-
Essential Laboratory Manual for General, Organic and Biological Chemistry
By Karen C. TimberlakeEssential Laboratory Manual for General, Organic and Biological Chemistry
-
Basic Chemistry, Global Edition
By Karen C. Timberlake, Bill TimberlakeThe main objective in writing this text is to make the study of chemistry an engaging and a positive experience for students by relating the structure and behaviour of matter to real life.
-
General, Organic, and Biological Chemistry: An Integrated Approach
By Karen C. Timberlake, Laura D. Frost, Todd S. DealThe eText pages look exactly like the printed text, and include powerful interactive and customization functions. This is the product access code card for MasteringChemistry with Pearson eText and does not include the actual bound book.
-
Chemistry: An Introduction to General, Organic, and Biological Chemistry
By Karen C. TimberlakeHealth, Environmental, and Green Chemistry Notes throughout the text relate chemistry chapters to real-life topics in health, the environment, and medicine that are interesting and motivating to students.