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Updated: May 21, 2025

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使用反应数据库和主动学习,有效地探索反应途径

Domantas Kuryla1, Gábor Csányi2, Adri C T van Duin3

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, United Kingdom.

The Journal of chemical physics
|March 21, 2025
PubMed
概括

机器学习的原子间潜力 (MLIP) 加快化学反应模拟. 新的方法有效地使用反应路径数据训练MLIP,使未见反应和复杂系统的准确预测成为可能.

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