4 papers
SurfDesign: Effective Protein Design on Molecular Surfaces
Fang Wu, Shuting Jin, Xiangru Tang +5
Protein function is largely determined by molecular surface geometry and physicochemical complementarity, yet most protein design methods condition only on backbone structure. We i…
D-Flow: Multi-modality Flow Matching for D-peptide Design
Fang Wu, Shuting Jin, Xiangru Tang +3
Among these, D-peptides are resistant to proteolysis, exhibit greater in vivo stability, and are easier to synthesize. Despite advances in deep learning for peptide discovery, the…
Surface-based Molecular Design with Multi-modal Flow Matching
Fang Wu, Zhengyuan Zhou, Shuting Jin +3
Therapeutic peptides show promise in targeting previously undruggable binding sites, with recent advancements in deep generative models enabling full-atom peptide co-design for spe…
Instructor-inspired Machine Learning for Robust Molecular Property Prediction
Fang Wu, Shuting Jin, Siyuan Li +1
Machine learning catalyzes a revolution in chemical and biological science. However, its efficacy heavily depends on the availability of labeled data, and annotating biochemical da…