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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…
cs.LG2025
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…
stat.ML2025
Path Gradients after Flow Matching
Lorenz Vaitl, Leon Klein
Boltzmann Generators have emerged as a promising machine learning tool for generating samples from equilibrium distributions of molecular systems using Normalizing Flows and import…