Learning Hamiltonian Flow Maps: Mean Flow Consistency for Large-Timestep Molecular Dynamics

摘要

Simulating the long-time evolution of Hamiltonian systems is limited by the small timesteps required for stable numerical integration. To overcome this constraint, we introduce a framework to learn *Hamiltonian Flow Maps* by predicting the *mean* phase-space evolution over a chosen time span $\Delta t$, enabling stable large-timestep updates far beyond the stability limits of classical integrators. To this end, we impose a *Mean Flow* consistency condition for time-averaged Hamiltonian dynamics. Unlike prior approaches, this allows training on independent phase-space samples without access to future states, avoiding expensive trajectory generation. Validated across diverse Hamiltonian systems, our method in particular improves upon molecular dynamics simulations using machine-learned force fields (MLFF). Our models maintain comparable training and inference cost, but support significantly larger integration timesteps while trained directly on widely-available *trajectory-free* MLFF datasets.