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This research introduces Langevin Flow Maps, a method that integrates machine learning directly into stochastic Langevin integrators to accelerate molecular dynamics simulations by an order of magnitude. By enabling large-timestep integration while preserving accurate dynamical properties, the approach significantly reduces computational costs for estimating long-timescale ensemble properties and transition paths. The work demonstrates a viable path toward transferable models trained on diverse molecular datasets, bridging the gap between speed and accuracy in physics-informed AI applications.
Langevin Flow Maps: Efficient Molecular Dynamics and Transition Path Sampling
arXiv:2610.05998v1 Announce Type: new Abstract: Molecular dynamics simulations proceed by integrating the Langevin equations over many small femtosecond timesteps. This poses a challenge for estimating ensemble properties and transition dynamics that occur on much longer timescales. We introduce Langevin Flow Maps, which extend machine-learned force-fields to additionally learn the stochastic Langevin integrator. We show that Langevin Flow Maps enable large-timestep molecular dynamics and recover accurate dynamical properties of the system, while running an order of magnitude faster than current machine-learned force fields. Further, by training on a diverse molecular dataset, we demonstrate a path towards transferable Langevin Flow Maps.
Abstract:Molecular dynamics simulations proceed by integrating the Langevin equations over many small femtosecond timesteps. This poses a challenge for estimating ensemble properties and transition dynamics that occur on much longer timescales. We introduce Langevin Flow Maps, which extend machine-learned force-fields to additionally learn the stochastic Langevin integrator. We show that Langevin Flow Maps enable large-timestep molecular dynamics and recover accurate dynamical properties of the system, while running an order of magnitude faster than current machine-learned force fields. Further, by training on a diverse molecular dataset, we demonstrate a path towards transferable Langevin Flow Maps.
Machine Learning (cs.LG)
arXiv:2610.05998 [cs.LG]
(or arXiv:2610.05998v1 [cs.LG] for this version)
https://doi.org/10.48550/arXiv.2610.05998 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
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