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Updated: Sep 11, 2025

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基于量子描述器的机器学习模型对循环硫胺酸的热危害进行建模

Michal Dabros1, Hagen Münkler2, Florence Yerly1

  • 1Institute of Chemical Technology, Haute école d'ingénierie et d'architecture de Fribourg, HES-SO University of Applied Sciences and Arts Western Switzerland, CH-1700 Fribourg, Switzerland.

Journal of chemical information and modeling
|August 15, 2025
PubMed
概括

预测循环硫胺酸的热安全性对于化学工艺开发至关重要. 这项研究使用量子化学性质来模拟反应度,即使数据有限,也可以进行准确的安全评估.

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