Quantum Chemistry in the Age of Machine Learning

Pavlo O. Dral

• Publisher: Elsevier
• Year: 2022
• ISBN:
  9780323886048
• Topic: Scienze fisiche
• Subtopic: Chimica fisica e teoretica

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