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cs.LG2026
From Tokens to Blocks: A Block-Diffusion Perspective on Molecular Generation
Qianwei Yang, Dong Xu, Zhangfan Yang +4
Drug discovery can be viewed as a combinatorial search over an immense chemical space, motivating the development of deep generative models for de novo molecular design. Among thes…
cs.LG2025
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…
cs.LG2024
Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening
Zhangfan Yang, Junkai Ji, Shan He +5
Molecular docking is a crucial step in drug development, which enables the virtual screening of compound libraries to identify potential ligands that target proteins of interest. H…