3 papers
cs.LG2026
FuseDiff: Symmetry-Preserving Joint Diffusion for Dual-Target Structure-Based Drug Design
Jianliang Wu, Anjie Qiao, Zhen Wang +2
Dual-target structure-based drug design aims to generate a single ligand together with two pocket-specific binding poses, each compatible with a corresponding target pocket, enabli…
cs.LG2026
BindCLIP: A Unified Contrastive-Generative Representation Learning Framework for Virtual Screening
Anjie Qiao, Zhen Wang, Yaliang Li +2
Virtual screening aims to efficiently identify active ligands from massive chemical libraries for a given target pocket. Recent CLIP-style models such as DrugCLIP enable scalable v…
cs.LG2024
EquiFlow: Equivariant Conditional Flow Matching with Optimal Transport for 3D Molecular Conformation Prediction
Qingwen Tian, Yuxin Xu, Yixuan Yang +4
Molecular 3D conformations play a key role in determining how molecules interact with other molecules or protein surfaces. Recent deep learning advancements have improved conformat…