2 papers
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…
physics.chem-ph2024
Balancing property optimization and constraint satisfaction for constrained multi-property molecular optimization
Xin Xia, Yajie Zhang, Xiangxiang Zeng +3
Molecular optimization, which aims to discover improved molecules from a vast chemical search space, is a critical step in chemical development. Various artificial intelligence tec…