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Florian M Dietrich1, Michael A Bellucci2, Matteo Salvalaglio1

  • 1Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 7JE, United Kingdom.

PubMed
概括

本研究介绍了一种机器学习框架,用于从分子模拟的非可区分描述符中创建可微分的集体变量 (CV). 这使得可复制的增强采样和分析罕见事件,如晶体核形成.

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