Preprint
Aug 2026
Learning Molecular Representations from Cellular Phenotypes with Structure Preservation
PhenMol disentangles molecular and cellular representations into shared and private components, enabling phenotype-guided alignment while preserving chemical structures through a dedicated molecular branch, and improves molecular property prediction across 270 bioactivity tasks, molecule--phenotype retrieval, and clinical trial outcome prediction.
Xuan Lin, Jingyu Sheng, Tengfei Ma et al.
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