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Updated: May 12, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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从机器学习的贵重气体潜力中产生精确的原子能

Frank Uhlig1, Samuel Tovey1, Christian Holm1

  • 1Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany.

The Journal of chemical physics
|May 9, 2025
PubMed
概括

研究人员开发了一种具有成本效益的方法来计算局部原子能,这对于机器学习模型至关重要. 在总能量的基础上训练的较小的神经网络可以更好地预测这些局部能量,并将其转移到新的系统.

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