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Updated: Jul 9, 2025

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混合经典/机器学习力场用于准确描述分子凝聚相系统

Moritz Thürlemann1, Sereina Riniker1

  • 1Department of Chemistry and Applied Biosciences, ETH Zürich Vladimir-Prelog-Weg 2 Zürich 8093 Switzerland sriniker@ethz.ch.

Chemical science
|November 29, 2023
PubMed
概括

本研究介绍了一种混合机器学习/经典力场 (FF) 模型,可以准确预测凝聚相系统的分子特性. 这种方法将经典FF的效率与机器学习的灵活性相结合,克服了数据限制.

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