Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles.

Glick, Zachary L; Koutsoukas, Alexios; Cheney, Daniel L; Sherrill, C David

Glick, Zachary L; Koutsoukas, Alexios; Cheney, Daniel L; Sherrill, C David.

Afiliação

Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
Koutsoukas A; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA.
Cheney DL; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA.
Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

J Chem Phys ; 154(22): 224103, 2021 Jun 14.

Article em En | MEDLINE | ID: mdl-34241239

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Chem Phys Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos

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