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cs.AI2026
AgentFold: Closed-Loop Agentic Search for Protein Folding Model Design
Mingquan Liu, Jiangyu Chen, Hanqun Cao +9
Scientific LLM agents have shown promise in literature reasoning, tool use, and experiment planning, but it remains unclear whether they can autonomously improve large, tightly cou…
q-bio.BM2026
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…
cs.LG2026
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…