Speculative Sampling For Faster Molecular Dynamics

Speculative decoding (SD) accelerates language model inference by drafting tokens from a cheap proposal model and verifying them against an expensive target model via rejection sampling. Because rejection truncates the draft block at the first error, throughput degrades when draft and target diverge. Rather than rejecting draft tokens outright, we propose to reweight them. To this end, we introduce sequential Monte Carlo speculative decoding (SMC-SD), which replaces token-level rejection with importance-weighted resampling over a population of draft particles. SMC-SD is a principled approximate inference scheme that trades exactness for additional speed, while preserving theoretical bounds on its per-step approximation error. Because LLM inference is memory bandwidth-bound, the arithmetic needed to draft particles and to score them in parallel comes nearly for free -- SMC-SD uses idle compute to turn verification into a vectorized, fixed-size operation with no rollback. Empirically, SMC-SD achieves 2.36x speed-up over speculative decoding and a 5.2x speed-up over autoregressive decoding, while remaining within 3% of the target model's accuracy on reasoning, instruction-following, and coding benchmarks.

We introduce an accelerated Langevin-based sampling method that is based on two complementary devices: \emph{SamAdams} adaptive timestepping, which automatically shrinks the effective integration step in stiff regions of phase space using a relaxed stiffness monitor, and \emph{position-adaptive Langevin} (PAL) dynamics, which concentrates friction along the local force direction while preserving the canonical distribution as the exact invariant measure. The resulting combined scheme (SA-PAL) is implemented in a palindromic integrator which requires only one force evaluation per iteration through suitable organisation of the integration steps and by exploiting the rank-one-plus-scalar structure of the PAL friction tensor. We test the method on various model problems: the Rosenbrock function, a thin entropic channel, the Mueller-Brown potential, and a Bayesian parameterisation problem with a sparsity-inducing shrinkage prior. On the Rosenbrock and Mueller-Brown potentials mixing rates are improved by 1.5-3 times compared to fixed stepsize integration. Efficiency gains of more than an order of magnitude are documented in the other examples.

Speculative sampling accelerates diffusion model generation by drafting inexpensive candidate states and correcting them under a coupling that preserves the target distribution exactly, reducing the number of expensive target evaluations. Existing diffusion samplers, notably those based on reflection maximal coupling, are topologically constrained: their lookahead drafts form a chain graph, a single linear sequence, which inherently limits the acceptance rate per target evaluation. We connect speculative sampling in diffusion models to relative entropy coding (REC). This perspective shows the lookahead need not be linear and motivates our central contribution, draft trees, which enrich the candidates considered per round and lower the target function evaluations. We further adopt greedy rejection sampling, an REC algorithm, as the draft-target coupling, improving acceptance while guaranteeing exact target samples. Experiments across diverse target and draft models demonstrate up to 8.3% acceleration over the reflection coupling baseline in practical settings.