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Tag: KREG

(p)KREG Models for Accurate Molecular Potential Energy Surfaces

By Yifan Hou Posted on June 1, 2023 Posted in News Tagged with JCTC, KREG, KRR, ML, MLatom, MLP, PES, publication
(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. Blog post ›

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