Research Directions
What We Work On
We combine AI, computational chemistry, and biomedical science to advance drug discovery, from molecular property prediction to lead optimization. With tools such as MolMap and Leadmaster, we develop AI agents and foundation models that connect molecular design, synthesis planning, and experimental feedback.
For precision oncology, we integrate multi-omics data to understand tumor heterogeneity and identify therapeutic targets, using approaches such as AggMap. Our COMPASS model predicts immunotherapy response across cancer types, with multi-center validation supporting its clinical translation.
Lab Updates
News & Highlights
- 2026.05 COMPASS and ACANet accepted by Nature Medicine and Nature Communications, respectively.
- 2026.03 FPPool, a knowledge-guided pooling framework connecting molecular fingerprints and graph neural networks, is on ChemRxiv.
- 2026.01 Medea, an omics AI agent for automated therapeutic discovery, is posted on openRxiv.
- 2025.07 Dr. Shen joins Zhejiang University as Assistant Professor under the Hundred Talents Program.
