20 citations · 43 across the 4 of their papers we have counts for
4 papers
Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics
Andreas Krämer, Aleksander P. Durumeric, Nicholas E. Charron +3
Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training…
Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics
Leon Klein, Andrew Y. K. Foong, Tor Erlend Fjelde +5
Molecular dynamics (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with…
Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics
Marloes Arts, Victor Garcia Satorras, Chin-Wei Huang +6
Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accur…
Rigid Body Flows for Sampling Molecular Crystal Structures
Jonas Köhler, Michele Invernizzi, Pim de Haan +1
Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibili…