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.
By Alireza Omidi, Jiajun He, J\"org Gsponer, Saifuddin Syed
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.
By David Yallup, Will Handley
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.
By Tianxiang Pan, Baitao Gong, Mo Guang, Hongwei Yong, Tianpeng Jiang, Yaqian Li, Zheng Cao, Kaiwen Long
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.
By Ricardo Baptista, Olivier Zahm
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.
By Sudhanshu Agrawal, Risheek Garrepalli, Raghavv Goel, Christopher Lott, Fatih Porikli, Mingu Lee
The paper introduces Langevin-Informed Transfer Learning (LITL), a method that recovers target Langevin dynamics from biased source samples using only black-box feedback. LITL learns the leading spectral structure of the target infinitesimal generator and the projected drift via Dirichlet representation learning, enabling kinetic reconstruction and slow-manifold gradient estimation. The authors provide finite-sample guarantees for eigenvalue, eigenfunction, and drift estimation, and demonstrate LITL’s ability to recover physical transition timescales, build kinetic structure from static generative samples, reconstruct spherical symmetries, and steer latent representations in trained neural networks.
By Vladimir R. Kostic, Karim Lounici, H\'el\`ene Halconruy, Timoth\'ee Devergne, Michele Parrinello, Massimiliano Pontil
arXiv:2610.02538v1 Announce Type: cross
Abstract: Inference-time control steers a pretrained generative model towards a target distribution without retraining. We study tilted targets $\pi_0\propto G...
By Jiahao Yu, Saifuddin Syed, Jos\'e Miguel Hern\'andez-Lobato, Jiajun He
The paper introduces "draft trees" to accelerate diffusion model sampling by allowing non‑linear lookahead drafts, thereby increasing acceptance rates per expensive target evaluation. It connects speculative sampling to relative entropy coding, adopts greedy rejection sampling as the draft‑target coupling, and demonstrates up to 8.3% speed‑up over reflection coupling baselines in experiments.
By Marcello Bullo, Yanxiao Liu, \"Oyk\"u S{\i}la G\"uner, Arpan Mukherjee, Deniz G\"und\"uz
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. To mitigate these issues, we propose Gradient-free Riemannian Langevin Sampler (GRiLS), a novel proposal that improves exploration without requiring gradient evaluations of the target density.
ResiSpec is a framework that improves speculative decoding for large language models by reshaping the residual distribution during verification. It addresses the problem of residual drift, where rejected candidates cause the target distribution to diverge from the draft model’s predictions, rendering later candidates ineffective. By aligning the verification process with the draft model’s high‑confidence regions, ResiSpec prevents candidate obsolescence and achieves up to 1.92× speedup over existing multi‑candidate methods.
By Zhi-Kai Chen, Jun-Jie Tao, Wei-Xiang Mao, De-Chuan Zhan, Han-Jia Ye
arXiv:2605. 31498v2 Announce Type: replace Abstract: A long standing challenge in computational chemistry and biophysics is efficiently sampling the Boltzmann distribution of molecules.
By Daniel Pe\~naherrera, Rishal Aggarwal, David Ryan Koes