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Training machine learning potentials for reactive systems: A Colab tutorial on basic models.
Pan, Xiaoliang; Snyder, Ryan; Wang, Jia-Ning; Lander, Chance; Wickizer, Carly; Van, Richard; Chesney, Andrew; Xue, Yuanfei; Mao, Yuezhi; Mei, Ye; Pu, Jingzhi; Shao, Yihan.
Afiliação
  • Pan X; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, USA.
  • Snyder R; Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis, Indianapolis, Indiana, USA.
  • Wang JN; State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University, Shanghai, China.
  • Lander C; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, USA.
  • Wickizer C; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, USA.
  • Van R; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, USA.
  • Chesney A; Laboratory of Computational Biology, National, Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland, USA.
  • Xue Y; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, USA.
  • Mao Y; State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University, Shanghai, China.
  • Mei Y; Department of Chemistry and Biochemistry, San Diego State University, San Diego, California, USA.
  • Pu J; State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University, Shanghai, China.
  • Shao Y; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, China.
J Comput Chem ; 45(10): 638-647, 2024 Apr 15.
Article em En | MEDLINE | ID: mdl-38082539
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article
Texto completo
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PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article