Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory.

Metcalf, Derek P; Koutsoukas, Alexios; Spronk, Steven A; Claus, Brian L; Loughney, Deborah A; Johnson, Stephen R; Cheney, Daniel L; Sherrill, C David

Metcalf, Derek P; Koutsoukas, Alexios; Spronk, Steven A; Claus, Brian L; Loughney, Deborah A; Johnson, Stephen R; Cheney, Daniel L; Sherrill, C David.

Affiliation

Metcalf DP; 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.
Spronk SA; Molecular Structure and Design, Bristol-Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA.
Claus BL; Molecular Structure and Design, Bristol-Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA.
Loughney DA; Molecular Structure and Design, Bristol-Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA.
Johnson SR; 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 ; 152(7): 074103, 2020 Feb 21.

Article de En | MEDLINE | ID: mdl-32087645

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Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Type d'étude: Prognostic_studies Langue: En Journal: J Chem Phys Année: 2020 Type de document: Article Pays d'affiliation: États-Unis d'Amérique

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