Quantum Chemistry in the Age of Machine Learning

Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodologies. Such an approach helps readers get a quick overview of existing techniques, providing users with an opportunity to learn the intricacies and inner working of the state-of-the-art methods. The book describes underlying concepts of supervised and unsupervised learning applied to solve quantum chemical problems, covering the broad field of special- and general-purpose machine learning potentials, active learning, learning of various quantum chemical properties, ?-learning, improving the Hamiltonian, learning the wavefunction, and analysis of Big Data. Drawing on the experience of an expert team of contributors, this book is a valuable guide to this exciting area for both aspiring beginners and specialists in the field.

• | Author: Pavlo O. Dral
• | Publisher: Elsevier
• | Publication Date: Sep 15, 2022
• | Number of Pages: 698 pages
• | Language: English
• | Binding: Paperback/Science
• | ISBN-10: 0323900496
• | ISBN-13: 9780323900492