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Updated: Jun 24, 2025

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通过对神经网络潜力进行物理约束的修改来增强分子能量预测

Weiqiang Fu1, Yujie Mo1, Yi Xiao1

  • 1Beijing StoneWise Technology Co., Ltd., Haidian Street 15, Haidian District, Beijing 100080, China.

Journal of chemical theory and computation
|June 3, 2024
PubMed
概括

这项研究介绍了SWANI,这是一种机器学习力场,可以改善能量预测和化学理性. 与现有模型相比,SWANI在较大的分子上表现出优越的概括性.

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