TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials.

Gao, Xiang; Ramezanghorbani, Farhad; Isayev, Olexandr; Smith, Justin S; Roitberg, Adrian E

Gao, Xiang; Ramezanghorbani, Farhad; Isayev, Olexandr; Smith, Justin S; Roitberg, Adrian E.

Afiliação

Gao X; Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States.
Ramezanghorbani F; Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States.
Isayev O; Department of Chemistry, Carnegie Mellon University, Pittsburgh Pennsylvania 15213, United States.
Smith JS; Center for Nonlinear Studies and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
Roitberg AE; Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States.

J Chem Inf Model ; 60(7): 3408-3415, 2020 07 27.

Article em En | MEDLINE | ID: mdl-32568524

Assuntos

Aprendizado Profundo; Redes Neurais de Computação

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Aprendizado Profundo Idioma: En Ano de publicação: 2020 Tipo de documento: Article

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