Featured Publications
(p)KREG Models for Accurate Molecular Potential Energy Surfaces
Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral. Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces. J. Chem. Theory Comput. 2023, 19 (8), 2369–2379. DOI: 10.1021/acs.jctc.2c01038.
Book “Quantum Chemistry in the Age of Machine Learning”
Quantum Chemistry in the Age of Machine Learning, Pavlo O. Dral, Ed. Elsevier: 2022. Paperback ISBN: 9780323900492. Companion website to the book with complementary materials, data, codes, etc.
AIQM1: Artificial Intelligence–Quantum Mechanical Method 1
Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral, Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability, Nat. Commun., 2021, 12, 7022. DOI: 10.1038/s41467-021-27340-2.