Computational Chemistry

Paper Published in Journal of Chemical Theory and Computation (ACS)

Our paper on protein trajectory sampling with conditional diffusion models has been published in ACS JCTC.

Jan 15, 2026

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