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cs.LG2025
A Novel Framework for Multi-Modal Protein Representation Learning
Runjie Zheng, Zhen Wang, Anjie Qiao +3
Accurate protein function prediction requires integrating heterogeneous intrinsic signals (e.g., sequence and structure) with noisy extrinsic contexts (e.g., protein-protein intera…
cs.LG2025
A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization
Anjie Qiao, Hao Zhang, Qianmu Yuan +7
Generating molecules that bind to specific protein targets via diffusion models has shown good promise for structure-based drug design and molecule optimization. Especially, the di…
cs.LG2025
A 3D pocket-aware and affinity-guided diffusion model for lead optimization
Anjie Qiao, Junjie Xie, Weifeng Huang +7
Molecular optimization, aimed at improving binding affinity or other molecular properties, is a crucial task in drug discovery that often relies on the expertise of medicinal chemi…