Molecular Dynamics

Efficient sampling of short protein trajectories with conditional diffusion models

Proposes conditional diffusion generative models to sample continuous molecular dynamics and protein conformational transitions, bypassing expensive QM/MM calculations.

Jan 15, 2026

Conditional Diffusion Models for Protein Trajectories (PyTAO)

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