3 papers
cs.AI2026
APCyc: Property-Informed Design of Cyclic Peptides via Automated Cyclization
Yifan Zhao, Lang Qin, Jintai Chen
Cyclic peptides represent a promising class of therapeutic compounds in modern drug discovery, often offering improved stability and binding affinity. However, the de novo design o…
cs.AI2026
Can Broad Biomedical Knowledge be Contextualized into Scenario-Grounded Propositions?
Qingyuan Zeng, Ziyang Chen, Pengxiang Cai +5
Biomedical discovery often requires connecting broad biomedical knowledge with specific experimental or clinical data. Background knowledge suggests relevant mechanisms but is usua…
cs.LG2026
Don't Retrain, Just Reuse: Recovering Dual-Target Molecules from Single-Target Diffusion Models
Qingyuan Zeng, Pengxiang Cai, Zixin Guan +5
Designing a single molecule that modulates two targets is a promising strategy for polypharmacology, but it remains substantially harder than standard single-target generation beca…