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English(EN) Beyond Random Splits: Evaluating Drug-Target Affinity Models Under Chemically and Biologically Motivated Distribution Shifts Copy

药物-靶点亲和力模型在评估变化下的性能各不相同

一项新的研究论文探讨了药物-靶点亲和力(DTA)模型的不同评估方法如何导致对模型性能的结论各不相同。研究发现,当模型在与其训练数据在特定方面(例如,新的化学系列或新的蛋白质靶点)不同的数据分布上进行测试时,感知到的最佳架构可能会发生显著变化。这凸显了将评估策略与DTA模型的预期实际应用相匹配的重要性。 AI

影响 强调了AI模型中稳健评估方法的需求,特别是在药物发现等科学应用中。

排序理由 详细介绍评估机器学习模型方法的 ist 研究论文。

在 arXiv cs.LG 阅读 →

AI 生成摘要 · Google Gemini · 来自 1 个来源。 我们如何撰写摘要 →

药物-靶点亲和力模型在评估变化下的性能各不相同

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报道来源 [1]

  1. arXiv cs.LG TIER_1 English(EN) · Minjae Chung, Clara Li, Malar Paavai Muthukumaran, Shaunna Wang, Aniket Ramkrishnan Iyer, Shaun Qien Yeau Tan, Harinishree Sathu, Micky C. Nnamdi, J. Ben Tamo, Benoit Louis Marteau, May Dongmei Wang ·

    超越随机划分:在化学和生物学驱动的分布变化下评估药物-靶点亲和力模型

    arXiv:2610.03456v1 Announce Type: new Abstract: Drug-target affinity (DTA) prediction is widely used to prioritize candidate compounds before costly experimental screening. DTA models are often compared under a single data split, even though deployment may require extrapolation t…