arXiv:2606. 02455v1 Announce Type: new Abstract: Molecular dynamics (MD) is a key tool for simulating the dynamical behavior of atomic systems.
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METALICA is a new method that combines Metadynamics with Replica Exchange on pretrained diffusion models to improve sampling of rare conformational states in proteins. It builds a bias potential along a chosen Collective Variable, pushes new samples away from previously visited ones, and reweights them to recover the unbiased distribution. By running one replica per diffusion level and allowing inter‑replica communication, METALICA can generate long Markov chains that uncover rare events, as demonstrated on a bimodal test system and on protein unfolding where it reveals a second free‑energy minimum that other methods miss.
Neural Transport Nested Sampling (NTNS) is a new sampling algorithm that merges nested sampling with neural flow-based methods to sample from Boltzmann distributions of molecular systems. It employs a flow-matching velocity as the drift in a Metropolis–Hastings corrected Langevin kernel within a nested sampling loop, requiring only target energy evaluations and enabling scalable estimation of the full partition function for high-dimensional particle systems. Benchmarks on Lennard–Jones clusters up to 55 particles show NTNS reduces interatomic distance and energy Wasserstein errors by more than an order of magnitude compared to leading neural baselines, while also providing a calibrated, temperature-resolved partition function estimate that captures phase structure from a single run.
The paper introduces a trajectory-level speculative decoding framework for diffusion-based language models (dLLMs), addressing the limitation of existing strategies that revert to single-token generation when confidence is low. By constructing draft denoising trajectories through confidence-stratified tree exploration and verifying them with blockwise parallel evaluation and bidirectional attention masking, the method also incorporates inter-block speculation to exploit the models’ bidirectional structure. Experiments show a 30–40% reduction in denoising iterations, a token-per-step increase from 2.6 to 4.3, and a 7–14× speedup over vanilla dLLMs while maintaining accuracy within 1% on reasoning and code benchmarks.
Speculative decoding speeds up LLM inference by using a draft model to generate tokens, with an acceptance-rejection scheme that ensures that the output matches the target distribution. Adapting this to continuous diffusions is difficult because speculative sampling requires drawing from a residual distribution.
arXiv:2607. 07519v1 Announce Type: new Abstract: We address the problem of efficiently sampling multimodal probability distributions, where standard Markov Chain Monte Carlo methods often suffer from poor mixing and mode trapping.
arXiv:2509. 18085v4 Announce Type: replace-cross Abstract: Diffusion LLMs (dLLMs) have recently emerged as a powerful alternative to autoregressive LLMs (AR-LLMs) with the potential to operate at significantly higher token-generation rates.