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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.LG2023
Unbiasing Enhanced Sampling on a High-dimensional Free Energy Surface with Deep Generative Model
Yikai Liu, Tushar K. Ghosh, Guang Lin +1
Biased enhanced sampling methods utilizing collective variables (CVs) are powerful tools for sampling conformational ensembles. Due to high intrinsic dimensions, efficiently genera…