Examining graph neural networks for crystal structures: Limitations and opportunities for capturing periodicity.

Gong, Sheng; Yan, Keqiang; Xie, Tian; Shao-Horn, Yang; Gomez-Bombarelli, Rafael; Ji, Shuiwang; Grossman, Jeffrey C

Gong, Sheng; Yan, Keqiang; Xie, Tian; Shao-Horn, Yang; Gomez-Bombarelli, Rafael; Ji, Shuiwang; Grossman, Jeffrey C.

Afiliación

Gong S; Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
Yan K; Computer Science and Engineering, Texas A&M University, College Station, TX 77843, USA.
Xie T; Microsoft Research, Cambridge CB1 2FB, UK.
Shao-Horn Y; Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
Gomez-Bombarelli R; Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
Ji S; Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
Grossman JC; Computer Science and Engineering, Texas A&M University, College Station, TX 77843, USA.

Sci Adv ; 9(45): eadi3245, 2023 Nov 10.

Article en En | MEDLINE | ID: mdl-37948518

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Sci Adv Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos

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