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Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning

Haohao Fu1,2, Hengwei Bian1,2, Xueguang Shao1,2

  • 1Research Center for Analytical Sciences, Frontiers Science Center for New Organic Matter, College of Chemistry, Nankai University, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Tianjin 300071, China.

The Journal of Physical Chemistry Letters
|February 8, 2024
PubMed

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