PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces.

Abbott, Adam S; Turney, Justin M; Zhang, Boyi; Smith, Daniel G A; Altarawy, Doaa; Schaefer, Henry F.

Afiliação

Abbott AS; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States.
Turney JM; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States.
Zhang B; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States.
Smith DGA; Molecular Sciences Software Institute , Virginia Tech , Blacksburg , Virginia 24061 , United States.
Altarawy D; Molecular Sciences Software Institute , Virginia Tech , Blacksburg , Virginia 24061 , United States.
Schaefer HF; Computer and Systems Engineering Department , Alexandria University , Alexandria , Egypt.

J Chem Theory Comput ; 15(8): 4386-4398, 2019 Aug 13.

Article em En | MEDLINE | ID: mdl-31283237

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article