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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.
Affiliation
  • 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 in En | MEDLINE | ID: mdl-37948518
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Sci Adv Year: 2023 Document type: Article Affiliation country: United States Country of publication: United States
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Add to My VHL
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Sci Adv Year: 2023 Document type: Article Affiliation country: United States Country of publication: United States