3 papers
cs.LG2026
SE(3)-MeanFlow: Few-Step Protein Backbone Generation on Lie Groups
Yikun Bai, Binghang Lu, Yikai Liu +7
Generative modeling of protein backbones promises the de novo design of proteins with prescribed structural and functional properties. Existing diffusion and flow-matching models p…
cs.LG2026
Fine-Tuning Diffusion Models for Molecular Generation via Reinforcement Learning and Fast Sampling
Guang Lin, Shikui Tu, Lei Xu
Generating molecules that simultaneously satisfy drug-like properties and conform to the 3D structure of a target protein is a core challenge in structure-based drug design (SBDD).…
physics.bio-ph2025
ProTDyn: a foundation Protein language model for Thermodynamics and Dynamics generation
Yikai Liu, Haoyang Zheng, Lining Mao +3
Molecular dynamics (MD) simulation has long been the principal computational tool for exploring protein conformational landscapes and dynamics, but its application is limited by hi…