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Updated: Jul 11, 2025

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通过自动分化的压力和热流

Marcel F Langer1,2,3, J Thorben Frank1,2, Florian Knoop4

  • 1Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.

The Journal of chemical physics
|November 3, 2023
PubMed
概括

这项研究证明了使用自动差异化的复杂机器学习潜力的高效梯度计算. 该方法准确地预测材料特性,如导热率,增强计算材料科学.

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