2 papers
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…
q-bio.QM2023
Backdiff: a diffusion model for generalized transferable protein backmapping
Yikai Liu, Ming Chen, Guang Lin
Coarse-grained (CG) models play a crucial role in the study of protein structures, protein thermodynamic properties, and protein conformation dynamics. Due to the information loss…