ML force fields only match classical MD at large steps, small systems
Niklas_TR · x · 2026-10-17
The author shares results on LFM (Latent Flow Models) for molecular dynamics: simulation time only reaches parity with wall-clock time of classical molecular mechanics for large steps and relatively small systems. Open challenges: (a) better scaling with atom count, (b) larger steps, (c) lower error. Notably, LFMs even sample some missing modes in the benchmark dataset, validated with independent MD.
Related event: Langevin Flow Maps: Neural Network Potentials Learn Their Own Integrator(10 posts)→
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