MLatom 2: An Integrative Platform for Atomistic Machine Learning.

Dral, Pavlo O; Ge, Fuchun; Xue, Bao-Xin; Hou, Yi-Fan; Pinheiro, Max; Huang, Jianxing; Barbatti, Mario

Dral, Pavlo O; Ge, Fuchun; Xue, Bao-Xin; Hou, Yi-Fan; Pinheiro, Max; Huang, Jianxing; Barbatti, Mario.

Afiliação

Dral PO; State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China. dral@xmu.edu.cn.
Ge F; Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China. dral@xmu.edu.cn.
Xue BX; Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
Hou YF; State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China.
Pinheiro M; Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
Huang J; State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China.
Barbatti M; Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.

Top Curr Chem (Cham) ; 379(4): 27, 2021 Jun 08.

Article em En | MEDLINE | ID: mdl-34101036

Assuntos

Simulação por Computador; Hidrocarbonetos Cíclicos/química; Aprendizado de Máquina; Software; Estrutura Molecular

Palavras-chave

Gaussian process regression; Kernel ridge regression; Machine learning; Neural networks; Quantum chemistry

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação por Computador / Software / Aprendizado de Máquina / Hidrocarbonetos Cíclicos Idioma: En Revista: Top Curr Chem (Cham) Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China País de publicação: Suíça

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