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cs.LG2026
Unveiling Scaling Behaviors in Molecular Language Models: Effects of Model Size, Data, and Representation
Dong Xu, Qihua Pan, Sisi Yuan +3
Molecular generative models, often employing GPT-style language modeling on molecular string representations, have shown promising capabilities when scaled to large datasets and mo…
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.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…