Machine learning for molecular thermodynamics

Jiaqi Ding,Nan Xu,Manh Tien Nguyen,Qi Qiao,Yao Shi,Yi He,Qing Shao

Chinese Journal of Chemical Engineering（2021）

引用 12|浏览6

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摘要

•Essential concepts of machine learning for molecular thermodynamics are summarized.•Applications of machine learning in molecular thermodynamics are introduced.•Major challenges of machine learning in molecular thermodynamics are discussed.

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关键词

Machine learning,Thermodynamic properties,Molecular engineering,Molecular simulation,Force field

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