NeurIPS 2025 Papers

Discrete diffusion models (DDMs) have shown powerful generation ability for discrete data modalities like text and molecules. However, their practical application is hindered by inefficient sampling, requiring a large number of sampling steps. Accelerating DDMs by using larger step sizes typically introduces significant problems in generation quality, as it amplifies the impact of both the compounding decoding error due to factorized predictions and discretization error from numerical approximations, leading to a significant decrease in sampling quality. To address these challenges, we propose learnable sampler distillation (LSD), a novel approach to train fast and high-fidelity samplers for DDMs. LSD employs a distillation approach where a student sampler with a few steps learns to align its intermediate score trajectory with that of a high-quality teacher sampler with numerous steps. This alignment is achieved by optimizing learnable sampler coefficients that adaptively adjust sampling dynamics. Additionally, we further propose LSD+, which also learns time schedules that allocate steps non-uniformly. Experiments across text generation, image generation, and synthetic tasks demonstrate that our proposed approaches outperform existing samplers for DDMs, achieving substantially higher sampling quality with significantly fewer sampling steps.

We propose *feature perturbation*, a simple yet effective exploration strategy for contextual bandits that injects randomness directly into feature inputs, instead of randomizing unknown parameters or adding noise to rewards. Remarkably, this algorithm achieves $\widetilde{\mathcal{O}}(d\sqrt{T})$ worst-case regret bound for generalized linear contextual bandits, while avoiding the $\widetilde{\mathcal{O}}(d^{3/2}\sqrt{T})$ regret typical of existing randomized bandit algorithms. Because our algorithm eschews parameter sampling, it is both computationally efficient and naturally extends to non-parametric or neural network models. We verify these advantages through empirical evaluations, demonstrating that feature perturbation not only surpasses existing methods but also unifies strong practical performance with the near-optimal regret guarantees.

Variance-dependent regret bounds have received increasing attention in recent studies on contextual bandits. However, most of these studies are focused on upper confidence bound (UCB)-based bandit algorithms, while sampling based bandit algorithms such as Thompson sampling are still understudied. The only exception is the `LinVDTS` algorithm (Xu et al., 2023), which is limited to linear reward function and its regret bound is not optimal with respect to the model dimension. In this paper, we present `FGTSVA`, a variance-aware Thompson Sampling algorithm for contextual bandits with general reward function with optimal regret bound. At the core of our analysis is an extension of the decoupling coefficient, a technique commonly used in the analysis of Feel-good Thompson sampling (FGTS) that reflects the complexity of the model space. With the new decoupling coefficient denoted by $\mathrm{dc}$, `FGTS-VA` achieves the regret of $\tilde{\mathcal{O}}(\sqrt{\mathrm{dc}\cdot\log|\mathcal{F}|\sum_{t=1}^T\sigma_t^2}+\mathrm{dc})$, where $|\mathcal{F}|$ is the size of the model space, $T$ is the total number of rounds, and $\sigma_t^2$ is the subgaussian norm of the noise (e.g., variance when the noise is Gaussian) at round $t$. In the setting of contextual linear bandits, the regret bound of `FGTSVA` matches that of UCB-based algorithms using weighted linear regression (Zhou and Gu, 2022).

Sampling from constrained statistical distributions is a fundamental task in various fields including Bayesian statistics, computational chemistry, and statistical physics. This article considers the cases where the constrained distribution is described by an unconstrained density, as well as additional equality and/or inequality constraints, which often make the constraint set nonconvex. Existing methods for nonconvex constraint set $\Sigma \subset \mathbb{R}^d$ defined by equality or inequality constraints commonly rely on costly projection steps. Moreover, they cannot handle equality and inequality constraints simultaneously as each method only specialized in one case. In addition, rigorous and quantitative convergence guarantee is often lacking. In this paper, we introduce Overdamped Langevin with LAnding (OLLA), a new framework that can design overdamped Langevin dynamics accommodating both equality and inequality constraints. The proposed dynamics also deterministically corrects trajectories along the normal direction of the constraint surface, thus obviating the need for explicit projections. We show that, under suitable regularity conditions on the target density and $\Sigma$, OLLA converges exponentially fast in $W_2$ distance to the constrained target density $\rho_\Sigma(x) \propto \exp(-f(x))d\sigma_\Sigma$. Lastly, through experiments, we demonstrate the efficiency of OLLA compared to projection-based constrained Langevin algorithms and their slack variable variants, highlighting its favorable computational cost and reasonable empirical mixing.

Active statistical inference is a new method for inference with AI-assisted data collection. Given a budget on the number of labeled data points that can be collected and assuming access to an AI predictive model, the basic idea is to improve estimation accuracy by prioritizing the collection of labels where the model is most uncertain. The drawback, however, is that inaccurate uncertainty estimates can make active sampling produce highly noisy results, potentially worse than those from naive uniform sampling. In this work, we present robust sampling strategies for active statistical inference. Robust sampling ensures that the resulting estimator is never worse than the estimator using uniform sampling. Furthermore, with reliable uncertainty estimates, the estimator usually outperforms standard active inference. This is achieved by optimally interpolating between uniform and active sampling, depending on the quality of the uncertainty scores, and by using ideas from robust optimization. We demonstrate the utility of the method on a series of real datasets from computational social science and survey research.

We study safe linear bandits (SLBs), where an agent selects actions from a convex set to maximize an unknown linear objective subject to unknown linear constraints in each round. Existing methods for SLBs provide strong regret guarantees, but require solving expensive optimization problems (e.g., second-order cones, NP hard programs). To address this, we propose Constrained Linear Thompson Sampling (COLTS), a sampling-based framework that selects actions by solving perturbed linear programs, which significantly reduces computational costs while matching the regret and risk of prior methods. We develop two main variants: S-COLTS, which ensures zero risk and ${\tilde{O}(\sqrt{d^3 T})}$ regret given a safe action, and R-COLTS, which achieves ${\tilde{O}(\sqrt{d^3 T})}$ regret and risk with no instance information. In simulations, these methods match or outperform state of the art SLB approaches while substantially improving scalability. On the technical front, we introduce a novel coupled noise design that ensures frequent 'local optimism' about the true optimum, and a scaling-based analysis to handle the per-round variability of constraints.

The widespread adoption of large language models (LLMs) across industries has increased the demand for high-quality and customizable outputs. However, traditional alignment methods often require retraining large pretrained models, making it difficult to quickly adapt and optimize LLMs for diverse applications. To address this limitation, we propose a novel \textit{Residual Alignment Model} (\textit{RAM}) that formalizes the alignment process as a type of importance sampling. In this framework, the unaligned upstream model serves as the proposal distribution, while the alignment process is framed as secondary sampling based on an autoregressive alignment module that acts as an estimator of the importance weights. This design enables a natural detachment of the alignment module from the target aligned model, improving flexibility and scalability. Based on this model, we derive an efficient sequence-level training strategy for the alignment module, which operates independently of the proposal module. Additionally, we develop a resampling algorithm with iterative token-level decoding to address the common first-token latency issue in comparable methods. Experimental evaluations on two leading open-source LLMs across diverse tasks, including instruction following, domain adaptation, and preference optimization, demonstrate that our approach consistently outperforms baseline models.

Outcome‑reward reinforcement learning (RL) is a common—and increasingly significant—way to refine the step‑by‑step reasoning of multimodal large language models (MLLMs). In the multiple‑choice setting—a dominant format for multimodal reasoning benchmarks—the paradigm faces a significant yet often overlooked obstacle: unfaithful trajectories that guess the correct option after a faulty chain of thought receive the same reward as genuine reasoning, which is a flaw that cannot be ignored. We propose Self‑Consistency Sampling (SCS) to correct this issue. For each question, SCS (i) introduces small visual perturbations and (ii) performs repeated truncation‑and‑resampling of a reference trajectory; agreement among the resulting trajectories yields a differentiable consistency score that down‑weights unreliable traces during policy updates. Plugging SCS into RLOO, GRPO, REINFORCE++ series improves accuracy by up to 7.7 percentage points on six multimodal benchmarks with negligible extra computation, offering a simple, general remedy for outcome‑reward RL in MLLMs.

We analyse how the sampling dynamics of distributions evolve in score-based diffusion models using \emph{cross-fluctuations}, a centered-moment statistic from statistical physics. Specifically, we show that starting from an unbiased isotropic normal distribution, samples undergo sharp, discrete transitions, eventually forming distinct events of a desired distribution while progressively revealing finer structure. As this process is reversible, these transitions also occur in reverse, where intermediate states progressively merge, tracing a path back to the initial distribution. We demonstrate that these transitions can be detected as discontinuities in $n^{\text{th}}$-order cross-fluctuations. For variance-preserving SDEs, we derive a closed-form for these cross-fluctuations that is efficiently computable for the reverse trajectory. %, thus tying cross-fluctuation dynamics to event formation within the desired distribution. We find that detecting these transitions directly boosts sampling efficiency, accelerates class-conditional and rare-class generation, and improves two zero-shot tasks--image classification and style transfer--without expensive grid search or retraining. We also show that this viewpoint unifies classical coupling and mixing from finite Markov chains with continuous dynamics while extending to stochastic SDEs and non Markovian samplers. Our framework therefore bridges discrete Markov chain theory, phase analysis, and modern generative modeling.

Spectral clustering is a fundamental method for graph partitioning, but its reliance on eigenvector computation limits scalability to massive graphs. Classical sparsification methods preserve spectral properties by sampling edges proportionally to their effective resistances, but require expensive preprocessing to estimate these resistances. We study whether uniform edge sampling—a simple, structure-agnostic strategy—can suffice for spectral clustering. Our main result shows that for graphs admitting a well-separated $k$-clustering, characterized by a large structure ratio $\Upsilon(k) = \lambda_{k+1} / \rho_G(k)$, uniform sampling preserves the spectral subspace used for clustering. Specifically, we prove that uniformly sampling $O(\gamma^2 n \log n / \varepsilon^2)$ edges, where $\gamma$ is the Laplacian condition number, yields a sparsifier whose top $(n-k)$-dimensional eigenspace is approximately orthogonal to the cluster indicators. This ensures that the spectral embedding remains faithful, and clustering quality is preserved. Our analysis introduces new resistance bounds for intra-cluster edges, a rank-$(n-k)$ effective resistance formulation, and a matrix Chernoff bound adapted to the dominant eigenspace. These tools allow us to bypass importance sampling entirely. Conceptually, our result connects recent coreset-based clustering theory to spectral sparsification, showing that under strong clusterability, even uniform sampling is structure-aware. This provides the first provable guarantee that uniform edge sampling suffices for structure-preserving spectral clustering.

Sampling from high dimensional distributions is a computational bottleneck in many scientific applications. Hamiltonian Monte Carlo (HMC), and in particular the No-U-Turn Sampler (NUTS), are widely used, yet they struggle on problems with a very large number of parameters or a complicated geometry. Microcanonical Langevin Monte Carlo (MCLMC) has been recently proposed as an alternative which shows striking gains in efficiency over NUTS, especially for high-dimensional problems. However, it produces biased samples, with a bias that is hard to control in general. We introduce the Metropolis-Adjusted Microcanonical sampler (MAMS), which relies on the same dynamics as MCLMC, but introduces a Metropolis-Hastings step and thus produces asymptotically unbiased samples. We develop an automated tuning scheme for the hyperparameters of the algorithm, making it applicable out of the box. We demonstrate that MAMS outperforms NUTS across the board on benchmark problems of varying complexity and dimensionality, achieving up to a factor of seven speedup.

Selection bias poses a widely recognized challenge for unbiased evaluation and learning in many industrial scenarios. For example, in recommender systems, it arises from the users' selective interactions with items. Recently, doubly robust and its variants have been widely studied to achieve debiased learning of prediction models, however, all of them consider a simple exact matching scenario, i.e., the units (such as user-item pairs in a recommender system) are the same between the training and test sets. In practice, there may be limited or even no overlap in units between the training and test. In this paper, we consider a more practical scenario: the joint distribution of the feature and rating is the same in the training and test sets. Theoretical analysis shows that the previous DR estimator is biased even if the imputed errors and learned propensities are correct in this scenario. In addition, we propose a novel super-population doubly robust estimator (SuperDR), which can achieve a more accurate estimation and desirable generalization error bound compared to the existing DR estimators, and extend the joint learning algorithm for training the prediction and imputation models. We conduct extensive experiments on three real-world datasets, including a large-scale industrial dataset, to show the effectiveness of our method. The code is available at https://github.com/ChunyuanZheng/neurips-25-SuperDR.

Sampling from unnormalised discrete distributions is a fundamental problem across various domains. While Markov chain Monte Carlo offers a principled approach, it often suffers from slow mixing and poor convergence. In this paper, we propose Discrete Neural Flow Samplers (DNFS), a trainable and efficient framework for discrete sampling. DNFS learns the rate matrix of a continuous-time Markov chain such that the resulting dynamics satisfy the Kolmogorov equation. As this objective involves the intractable partition function, we then employ control variates to reduce the variance of its Monte Carlo estimation, leading to a coordinate descent learning algorithm. To further facilitate computational efficiency, we propose locally equivaraint Transformer, a novel parameterisation of the rate matrix that significantly improves training efficiency while preserving powerful network expressiveness. Empirically, we demonstrate the efficacy of DNFS in a wide range of applications, including sampling from unnormalised distributions, training discrete energy-based models, and solving combinatorial optimisation problems.

Recent masked diffusion models (MDMs) have shown competitive performance compared to autoregressive models (ARMs) for language modeling. While most literature has focused on performance enhancing sampling procedures, efficient sampling from MDMs has been scarcely explored. We make the observation that often a given sequence of partially masked tokens determines the values of multiple unknown tokens deterministically, meaning that a single prediction of a masked model holds additional information unused by standard sampling procedures. Based on this observation, we introduce *EB-Sampler*, a simple drop-in replacement for existing samplers, utilizing an **E**ntropy **B**ounded unmasking procedure that dynamically unmasks multiple tokens in one function evaluation with predefined approximate error tolerance. We formulate the EB-Sampler as part of a broad family of adaptive samplers for which we provide an error analysis that motivates our algorithmic choices. EB-Sampler accelerates sampling from current state of the art MDMs by roughly 2-3x on standard coding and math reasoning benchmarks without loss in performance. We also validate the same procedure works well on smaller reasoning tasks including maze navigation and sudoku, tasks ARMs often struggle with.

Frontier models that generate extended reasoning traces inadvertently produce token sequences that can facilitate model distillation. Recognizing this vulnerability, model owners may seek sampling strategies that limit the effectiveness of distillation without compromising model performance. *Antidistillation sampling* provides exactly this capability. By strategically modifying a model's next-token probability distribution, antidistillation sampling poisons reasoning traces, rendering them significantly less effective for distillation while preserving the model's utility.

Multi-bit quantization networks enable flexible deployment of deep neural networks by supporting multiple precision levels within a single model. However, existing approaches suffer from significant training overhead as full-dataset updates are repeated for each supported bit-width, resulting in a cost that scales linearly with the number of precisions. Additionally, extra fine-tuning stages are often required to support additional or intermediate precision options, further compounding the overall training burden. To address this issue, we propose two techniques that greatly reduce the training overhead without compromising model utility: (i) Weight bias correction enables shared batch normalization and eliminates the need for fine-tuning by neutralizing quantization-induced bias across bit-widths and aligning activation distributions; and (ii) Bit-wise coreset sampling strategy allows each child model to train on a compact, informative subset selected via gradient-based importance scores by exploiting the implicit knowledge transfer phenomenon. Experiments on CIFAR-10/100, TinyImageNet, and ImageNet-1K with both ResNet and ViT architectures demonstrate that our method achieves competitive or superior accuracy while reducing training time up to 7.88×.

We study the problem of posterior sampling in discrete-state spaces using discrete diffusion models. While posterior sampling methods for continuous diffusion models have achieved remarkable progress, analogous methods for discrete diffusion models remain challenging. In this work, we introduce a principled plug-and-play discrete diffusion posterior sampling algorithm based on split Gibbs sampling, which we call SGDD. Our algorithm enables reward-guided generation and solving inverse problems in discrete-state spaces. We demonstrate the convergence of SGDD to the target posterior distribution and verify this through controlled experiments on synthetic benchmarks. Our method enjoys state-of-the-art posterior sampling performance on a range of benchmarks for discrete data, including DNA sequence design, discrete image inverse problems, and music infilling, achieving more than 30% improved performance compared to existing baselines.

Inverse problems, where the goal is to recover an unknown signal from noisy or incomplete measurements, are central to applications in medical imaging, remote sensing, and computational biology. Diffusion models have recently emerged as powerful priors for solving such problems. However, existing methods either rely on projection-based techniques that enforce measurement consistency through heuristic updates, or they approximate the likelihood $p(\boldsymbol{y} \mid \boldsymbol{x})$, often resulting in artifacts and instability under complex or high-noise conditions. To address these limitations, we propose a novel framework called coupled data and measurement space diffusion posterior sampling (C-DPS), which eliminates the need for constraint tuning or likelihood approximation. C-DPS introduces a forward stochastic process in the measurement space $\{\boldsymbol{y}_t\}$, evolving in parallel with the data-space diffusion $\{\boldsymbol{x}_t\}$, which enables the derivation of a closed-form posterior $p(\boldsymbol{x}_{t-1} \mid \boldsymbol{x}_t, \boldsymbol{y}_{t-1})$. This coupling allows for accurate and recursive sampling based on a well-defined posterior distribution. Empirical results demonstrate that C-DPS consistently outperforms existing baselines, both qualitatively and quantitatively, across multiple inverse problem benchmarks.

Markov chain Monte Carlo (MCMC) methods are foundational algorithms for Bayesian inference and probabilistic modeling. However, most MCMC algorithms are inherently sequential and their time complexity scales linearly with the sequence length. Previous work on adapting MCMC to modern hardware has therefore focused on running many independent chains in parallel. Here, we take an alternative approach: we propose algorithms to evaluate MCMC samplers in parallel across the chain length. To do this, we build on recent methods for parallel evaluation of nonlinear recursions that formulate the state sequence as a solution to a fixed-point problem and solve for the fixed-point using a parallel form of Newton's method. We show how this approach can be used to parallelize Gibbs, Metropolis-adjusted Langevin, and Hamiltonian Monte Carlo sampling across the sequence length. In several examples, we demonstrate the simulation of up to hundreds of thousands of MCMC samples with only tens of parallel Newton iterations. Additionally, we develop two new parallel quasi-Newton methods to evaluate nonlinear recursions with lower memory costs and reduced runtime. We find that the proposed parallel algorithms accelerate MCMC sampling across multiple examples, in some cases by more than an order of magnitude compared to sequential evaluation.