3 papers
cs.LG2026
Consistent Sampling and Simulation: Molecular Dynamics with Energy-Based Diffusion Models
Michael Plainer, Hao Wu, Leon Klein +2
In recent years, diffusion models trained on equilibrium molecular distributions have proven effective for sampling biomolecules. Beyond direct sampling, the score of such a model…
cs.LG2025
Accelerating scientific discovery with the common task framework
J. Nathan Kutz, Peter Battaglia, Michael Brenner +12
Machine learning (ML) and artificial intelligence (AI) algorithms are transforming and empowering the characterization and control of dynamic systems in the engineering, physical,…
physics.chem-ph2025
Operator Forces For Coarse-Grained Molecular Dynamics
Leon Klein, Atharva Kelkar, Aleksander Durumeric +2
Coarse-grained (CG) molecular dynamics simulations extend the length and time scale of atomistic simulations by replacing groups of correlated atoms with CG beads. Machine-learned…