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模拟水中的多体相互作用与高斯过程回归

Yulian T Manchev1, Paul L A Popelier1

  • 1Department of Chemistry, The University of Manchester, Manchester M13 9PL, U.K.

The journal of physical chemistry. A
|October 11, 2024
PubMed
概括

本研究介绍了使用高斯过程回归 (GPR) 和自定义内核来提高精度的先进水二次元潜力. 新模型准确地预测了二次体几何形状,并在模拟中捕捉了潜在能量表面曲率.

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