English(EN) Can phenotypic activity be predicted without experimental readouts?

研究发现：分子编码器在药物发现中未能预测表型活性

作者 PulseAugur 编辑部 · [1 个来源] · 2026-10-07 04:00

一篇新发表在arXiv上的研究论文质疑了像CLOOME和CellCLIP这样的分子编码器在药物发现中作为表型预测替代品的有效性。该研究控制了数据泄露和细胞毒性相关性等潜在混淆因素，发现这些预训练编码器与更简单的理化描述符相比没有显著优势。事实上，研究表明，在各种表示中，预测细胞毒性通常比预测表型活性更容易。 AI

影响表明需要对药物发现中的AI模型进行更严格的评估，以避免夸大性能声明。

排序理由发表在arXiv上的研究论文，评估机器学习模型。[lever_c_demoted from research: ic=1 ai=1.0]

在 arXiv cs.LG 阅读 →

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报道来源 [1]

arXiv cs.LG TIER_1 English(EN) · T\'elio Cropsal, Roc\'io Mercado · 2026-10-07 04:00

表型活性是否可以在没有实验读数的情况下预测？

arXiv:2610.07997v1 Announce Type: new Abstract: Molecular encoders contrastively pretrained on paired molecule-morphology data, such as CLOOME and CellCLIP, have been proposed as cheap surrogates for phenotypic prediction, avoiding the need to run a Cell Painting assay. We evalua…

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报道来源 [1]

表型活性是否可以在没有实验读数的情况下预测？

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