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Updated: Jan 17, 2026

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评估用于分子性质预测的机器学习模型:在分布外数据上的性能和稳定性

Hosein Fooladi1,2,3, Thi Ngoc Lan Vu1,2,3, Miriam Mathea4

  • 1Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.

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

用于分子性质预测的机器学习模型在分布外 (OOD) 数据上表现不同. 脚手架分割显示出良好的性能,而相似性聚类则具有挑战性,影响对现实应用的模型选择.

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