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Updated: Feb 6, 2026

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对比大规模多任务回归算法用于药物发现

Eric J Martin1, Xiang-Wei Zhu2, Patrick Riley3

  • 1Novartis Biomedical Research, Emeryville, CA, 94608, USA. eric.martin@novartis.com.

Journal of computer-aided molecular design
|February 4, 2026
PubMed
概括

与单任务模型相比,大规模多任务回归模型 (MMRMs) 显著改善了药物发现活动预测. 然而,当使用大型测试集时,它们的性能被高估了,这凸显了现实数据分割对于准确评估的重要性.

关键词:
算法比较的算法比较药物发现 药物发现计入算法是指指计入算法.多任务回归的多任务回归.在QSAR中使用QSAR.虚拟选是一个虚拟的选.

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