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一个基于辐射分布函数采样的机器学习潜力构造.

Natsuki Watanabe1,2, Yuta Hori1, Hiroki Sugisawa3

  • 1Center for Computational Sciences, University of Tsukuba, Tsukuba, Japan.

Journal of computational chemistry
|September 3, 2024
PubMed
概括

本研究介绍了基于辐射分布函数 (RDF) 的数据采样,以提高机器学习潜力 (MLP). 这种方法通过确保准确的参考数据来增强分子动力学 (MD) 模拟,防止非物理行为.

关键词:
机器学习潜在的机器学习潜力分子集群是分子集群.量子化学计算的量子化学计算辐射分布的功能是辐射分布的功能.培训数据采样 培训数据采样

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