E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials.

Batzner, Simon; Musaelian, Albert; Sun, Lixin; Geiger, Mario; Mailoa, Jonathan P; Kornbluth, Mordechai; Molinari, Nicola; Smidt, Tess E; Kozinsky, Boris

Batzner, Simon; Musaelian, Albert; Sun, Lixin; Geiger, Mario; Mailoa, Jonathan P; Kornbluth, Mordechai; Molinari, Nicola; Smidt, Tess E; Kozinsky, Boris.

Afiliação

Batzner S; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, 02138, USA. batzner@g.harvard.edu.
Musaelian A; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, 02138, USA.
Sun L; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, 02138, USA.
Geiger M; École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.
Mailoa JP; Massachusetts Institute of Technology, Cambridge, MA, 02139, USA.
Kornbluth M; Robert Bosch Research and Technology Center, Cambridge, MA, 02139, USA.
Molinari N; Robert Bosch Research and Technology Center, Cambridge, MA, 02139, USA.
Smidt TE; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, 02138, USA.
Kozinsky B; Computational Research Division and Center for Advanced Mathematics for Energy Research Applications, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.

Nat Commun ; 13(1): 2453, 2022 05 04.

Article em En | MEDLINE | ID: mdl-35508450

Assuntos

Simulação de Dinâmica Molecular; Redes Neurais de Computação

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Redes Neurais de Computação / Simulação de Dinâmica Molecular Idioma: En Revista: Nat Commun Assunto da revista: BIOLOGIA / CIENCIA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos

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