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Updated: Jan 12, 2026

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VENUSpy:在机器学习和超大规模计算时代的一个化学动力学模拟程序

Kazuumi Fujioka1, Ryan Richard2, Jonathan Waldrop2

  • 1Department of Chemistry, University of Hawaii, Honolulu, Hawaii 96822, United States.

Journal of chemical theory and computation
|October 30, 2025
PubMed
概括

VENUSpy通过启用机器学习潜力和超大规模计算来增强化学反应动态模拟. 这个Python工具促进了混合动力学,克服了复杂系统的传统ab initio方法的局限性.

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