Improving machine learning force fields for molecular dynamics simulations with fine-grained force metrics.

Wang, Zun; Wu, Hongfei; Sun, Lixin; He, Xinheng; Liu, Zhirong; Shao, Bin; Wang, Tong; Liu, Tie-Yan

Wang, Zun; Wu, Hongfei; Sun, Lixin; He, Xinheng; Liu, Zhirong; Shao, Bin; Wang, Tong; Liu, Tie-Yan.

Afiliação

Wang Z; Microsoft Research AI4Science, Beijing 100084, China.
Wu H; Microsoft Research AI4Science, Beijing 100084, China.
Sun L; College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
He X; Microsoft Research AI4Science, Cambridge CB1 2FB, United Kingdom.
Liu Z; Microsoft Research AI4Science, Beijing 100084, China.
Shao B; College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Wang T; Microsoft Research AI4Science, Beijing 100084, China.
Liu TY; Microsoft Research AI4Science, Beijing 100084, China.

J Chem Phys ; 159(3)2023 Jul 21.

Article em En | MEDLINE | ID: mdl-37458355

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2023 Tipo de documento: Article País de afiliação: China

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2023 Tipo de documento: Article País de afiliação: China