Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks
Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks
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DOI：
10.1039/d0me00134a
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
C. Desgranges;J. Delhommelle
中科院分区：
文献类型：
--
作者：
C. Desgranges;J. Delhommelle
结合机器学习-分子模拟协议，用于自由能表面的预测和探索。
Combined machine learning-molecular simulations protocols for the prediction and exploration of free energy surfaces.