4 papers · 1 filter
Toward Closed-loop Molecular Discovery via Language Model, Property Alignment and Strategic Search
Junkai Ji, Zhangfan Yang, Dong Xu +4
Drug discovery is a time-consuming and expensive process, with traditional high-throughput and docking-based virtual screening hampered by low success rates and limited scalability…
IBEX: Information-Bottleneck-EXplored Coarse-to-Fine Molecular Generation under Limited Data
Dong Xu, Zhangfan Yang, Jenna Xinyi Yao +3
Three-dimensional generative models increasingly drive structure-based drug discovery, yet it remains constrained by the scarce publicly available protein-ligand complexes. Under s…
MODA: A Unified 3D Diffusion Framework for Multi-Task Target-Aware Molecular Generation
Dong Xu, Zhangfan Yang, Sisi Yuan +3
Three-dimensional molecular generators based on diffusion models can now reach near-crystallographic accuracy, yet they remain fragmented across tasks. SMILES-only inputs, two-stag…
READ: A Retrieval-Alignment Diffusion Framework for Structure-based Drug Design
Dong Xu, Zhangfan Yang, Junchuang Cai +4
Structure-based drug design (SBDD) models are central to modern pharmaceutical research, enabling the rational exploration of protein-ligand interactions at atomic resolution. Howe…