Aug 2026
CBInformax: bioactivity-aware self-supervised molecular representation learning for molecular property and drug-drug interaction prediction.
It is suggested that incorporating bioactivity similarity during pretraining can enrich molecular representations and improve drug-drug interaction prediction and exhibit enhanced sensitivity in distinguishing structurally similar molecules with subtle chemical differences.
Yan-Peng Zhao, Guowei Zhou, Jingjing Wang et al.
· Molecular diversity · 0 citations