Quantum Chemistry in the Age of Machine Learning

Quantum Chemistry in the Age of Machine Learning

1st Edition - September 15, 2022

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  • Editor: Pavlo Dral
  • Paperback ISBN: 9780323900492
  • eBook ISBN: 9780323886048

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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.

Key Features

  • 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


Advanced students, early-career and senior scientists in the fields of computational, theoretical, and applied chemistry

Table of Contents

  • 1. Very brief introduction to quantum chemistry
    2. Density functional theory
    3. Semiempirical quantum mechanical methods
    4. From small molecules to solid-state materials: A brief discourse on an example of carbon compounds
    5. Basics of dynamics
    6. Machine learning: An overview
    7. Unsupervised learning
    8. Neural networks
    9. Kernel methods
    10. Bayesian inference
    11. Potentials based on linear models
    12. Neural network potentials
    13. Kernel method potentials
    14. Constructing machine learning potentials with active learning
    15. Excited-state dynamics with machine learning
    16. Machine learning for vibrational spectroscopy
    17. Molecular structure optimizations with Gaussian process regression
    18. Learning electron densities
    19. Learning dipole moments and polarizabilities
    20. Learning excited-state properties
    21. Learning from multiple quantum chemical methods: Δ-learning, transfer learning, co-kriging, and beyond
    22. Data-driven acceleration of coupled-cluster and perturbation theory methods
    23. Redesigning density functional theory with machine learning
    24. Improving semiempirical quantum mechanical methods with machine learning
    25. Machine learning wavefunction
    26. Analysis of nonadiabatic molecular dynamics trajectories
    27. Design of organic materials with tailored optical properties: Predicting quantum-chemical polarizabilities and derived Quantities

Product details

  • No. of pages: 698
  • Language: English
  • Copyright: © Elsevier 2022
  • Published: September 15, 2022
  • Imprint: Elsevier
  • Paperback ISBN: 9780323900492
  • eBook ISBN: 9780323886048

About the Editor

Pavlo Dral

Pavlo O. Dral is Full Professor at Xiamen University. He is a specialist in accelerating and improving quantum chemistry with artificial intelligence/machine learning. Together with his colleagues, he introduced and continues to develop methods such as Δ-learning, AIQM1, fourdimensional spacetime atomistic artificial intelligence models, and artificial intelligence-based quantum dynamics. Pavlo Dral is also a founder of MLatom, a program package for atomistic machine learning, and a co-founder of the Xiamen Atomistic Computing Suite. His more than 40 publications were cited over 2800 times and his h-index is 22 (Google Scholar, Summer 2022). Pavlo O. Dral has won a gold medal in the 36th International Chemistry Olympiad, 2004. He did his PhD with Prof. Tim Clark at the University of Erlangen–Nuremberg in 2010–2013, postdoc with Prof. Walter Thiel at the Max Planck Institute for Coal Research in 2013–2019, and began his independent career at Xiamen University in 2019 first as an Associate Professor and from 2021 as a Full Professor. More information is available on Dral’s group website dr-dral.com.

Affiliations and Expertise

Pavlo O. Dral is Full Professor at Xiamen University, PR China.

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