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arXiv · 2606.02455

Speculative Sampling For Faster Molecular Dynamics

Arthur Kosmala·Stephan Günnemann·Meng Gao·Brandon Wood
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Abstract

Molecular dynamics (MD) is a key tool for simulating the dynamical behavior of atomic systems. However, MD is inherently serial, which makes it difficult to increase single-system throughput with concurrent compute. To address this, we introduce Langevin Speculative Dynamics (LSD), a distributed and model-agnostic speculative sampler for accelerating MD without adding relative error. Inspired by speculative methods in language and diffusion modeling, LSD uses a draft model to propose fast simulation steps and verifies them in parallel with a slower target model, applying a transport map from the draft to the target distribution. We extend speculative sampling to second-order Langevin dynamics, derive the achievable speedup as a function of physical parameters, show that LSD generalizes across different systems and draft-target combinations with a 3-9x speedup, and confirm theoretically and empirically that LSD samples trajectories from its target model distribution.

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Arthur Kosmala, Stephan Günnemann, Meng Gao, Brandon Wood. 2026-06-01. Speculative Sampling For Faster Molecular Dynamics. https://arxiv.org/abs/2606.02455

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