Open access
Sep 2026
AET5: A transcriptome-guided molecular generation framework with contrastive self-supervised learning
AET5 is presented, a de novo molecular generation framework that conditions molecular design on disease-reversal gene expression profiles, providing a general framework for biologically informed drug design under noisy transcriptomic conditions.
Zhi-Kang Yuan, Xin Zhang, Gao-Ming Lin et al.
· PLoS Computational Biology · 0 citations