Our paper on protein trajectory sampling with conditional diffusion models has been published in ACS JCTC.
Jan 15, 2026
Proposes conditional diffusion generative models to sample continuous molecular dynamics and protein conformational transitions, bypassing expensive QM/MM calculations.
Jan 15, 2026
Designed and trained conditional diffusion generative models to sample continuous molecular dynamics and biomolecular trajectories on Slurm HPC, bypassing expensive QM/MM simulations (published in ACS JCTC).
Jan 15, 2026