Markov Chain Monte Carlo

We study true self-avoiding walk (TSAW) as a mechanism for improving empirical integral estimation via Markov chain Monte Carlo (MCMC). We consider finite-state adaptive sampling dynamics associated with an irreducible Markov kernel $P$ on a finite set, with stationary distribution $π$, in which the transition probabilities are penalized according to empirical overuse. Our main result is that the empirical occupation counts $L_t(i)$ and transition counts $N_t(i,j)$ of the resulting TSAW-based walk satisfy $$L_t(i)-tπ_i = O(\sqrt{\log t}) \quad\text{and}\quad N_t(i,j)-tπ_iP_{ij}=O(\sqrt{\log t}) \qquad\text{almost surely}$$ for every state $i$ and every edge $(i,j)$ with $P_{ij}>0$. Consequently, for every bounded function $f:V\to\mathbb R$, the error of our integral estimator converges as $$\left|\frac1t\sum_{s=0}^{t-1} f(X_s)-\sum_{i\in V}π_i f(i)\right| = O\left(\frac{\sqrt{\log t}}{t}\right) \qquad\text{almost surely}.$$ These results show that, in contrast with the usual $t^{-1/2}$ error scaling for empirical averages under standard random-walk-based methods, TSAW-based estimator yields empirical integral errors of order $O(\sqrt{\log t}/t)$ almost surely, thereby achieving a substantially sharper dependence on the sample size $t$.

Frontier reasoning models are produced by post-training base language models with reinforcement learning. Recent work has challenged this by showing that sampling from a sharpened version of the base model's distribution, a so-called power distribution, elicits comparable reasoning without additional training, curated datasets, or verifiers. However, making this method practical requires efficiently sampling from the power distribution. A sampler needs to "mix" to the power distribution, which necessitates moving between modes of the target distribution; intuitively, e.g., trying different reasoning strategies. The samplers proposed in prior works repeatedly select a "cut" position in the current reasoning trace uniformly at random and resample the suffix from that position onward. However, reasoning traces typically contain a few consequential decisions (e.g., the choice of proof strategy or algorithm), and we observe that a uniformly chosen cut tends to rewrite local details rather than revisit decision points. We introduce an algorithm (Entropy-Cut Metropolis-Hastings) that uses the base model's next-token entropy as a proxy to identify key decision points and resample from those positions. We empirically verify that entropy jumps are a useful proxy for decision points and, in a stylized model of reasoning, prove that our method's mixing time scales with the number of decisions in a trace rather than with the number of tokens, which can be much larger. Across MATH500, HumanEval, GPQA Diamond, and AIME26, our method consistently improves over baselines and RL-trained models, including best-of-N at the same token budget.

Integer Linear Programming (ILP) serves as a versatile framework for modeling a wide range of combinatorial optimization problems, typically addressed by sophisticated exact solvers or heuristics. While learning-based approaches have recently shown their effectiveness, they suffer from poor generalization to out-of-distribution instances and inherent dependence on external solvers. In this work, we propose a solver-free, sampling-based optimization framework for ILP that directly explores discrete feasible regions without training or external solvers. Exploiting the linear structure of ILP, we employ a Locally-Balanced Proposal to construct a transition kernel, thereby avoiding the gradient approximation. To overcome the highly multimodal nature of ILP energy landscapes, we integrate Parallel Tempering. In addition to standard temperature tempering, we introduce penalty tempering, which modulates constraint barriers while preserving the objective landscape over feasible solutions. Empirically, our method consistently outperforms SCIP across all four benchmarks, matches or exceeds Gurobi on two of four tasks within a 200-second budget, and is substantially more robust to distribution shift than learning-based methods. Furthermore, on MIPLIB 2017 instances, our framework remains competitive with classical solvers without any problem-specific tuning.

Sampling from learned high-dimensional distributions is a foundational computational problem. We introduce U-turn chains: Markov chains obtained by iterating short forward-backward steps of a diffusion model, in which each step proposes a move that remains on the learned data manifold and, paired with a Metropolis-Hastings correction, samples from energy-modified targets. For synthetic languages, we show that minimal U-turn dynamics undergoes an ergodicity-breaking phase transition driven by fragmentation of the data manifold; ergodicity is restored at larger U-turn magnitude. In the non-ergodic regime, low-level features relax faster than high-level ones, an ordering that inverts only at sufficiently large U-turn magnitude. We test these predictions on natural language and natural images. In both modalities, minimal U-turns relax slowly, especially for high-level features approximated by deep representations in CNNs or LLMs. The layer-ordering inversion appears only at large noise when mixing is efficient -- signatures consistent with strongly constrained, weakly mixing local dynamics. We discuss the implications of these results for sampling with diffusion models.

The Normalized Maximum Likelihood (NML) codelength, or stochastic complexity, represents a principled criterion for universal coding. While recent coarea-based formulations provided a calculation method for smooth models, this framework collapses for the non-smooth estimators ubiquitous in modern machine learning (e.g., Lasso, Sparse SVMs). In this work, we provide a rigorous framework for computing the NML for regular path-differentiable Lipschitz (PDL) estimators. By applying classical geometric measure theory and bridging the coarea formula with conservative Jacobians, we prove that the stochastic complexity for non-smooth models is well-posed and theoretically consistent with the outputs of modern Automatic Differentiation. To compute this quantity exactly, we introduce the Propose-and-Project Metropolis-Hastings (PDL-PPMH) sampler, a geometric MCMC algorithm capable of traversing the non-differentiable level sets of the maximum likelihood estimator. We theoretically justify its components, including a stochastic tangent space proposal and a provably convergent non-smooth projection solver. We demonstrate the method's robustness by sampling from a high-dimensional Lasso posterior ($P=2000$), while simultaneously quantifying the computational scaling that governs the trade-off between exactness and mixing time. Crucially, we empirically demonstrate that our exact NML criterion provides a highly data-efficient alternative to cross-validation, achieving statistically indistinguishable predictive optima without requiring data splitting. Altogether, our work paves the way for the theoretical analysis of the NML codelength for regular non-smooth models.

Discrete diffusion models have emerged as powerful frameworks for generating structured categorical data. However, efficiently sampling from reward-tilted distributions remains a fundamental challenge. While Twisted Sequential Monte Carlo (SMC) offers asymptotic exactness for this task, estimating the optimal twist function in discrete state spaces necessitates costly Monte Carlo approximations, resulting a severe computational bottleneck at inference. To overcome this limitation, we introduce Contrastive Distribution Matching (CDM), a novel framework that amortizes the cost of SMC inference by learning a parameterized twist function via positive and negative samples. For efficient training, we reformulate the gradient estimator to leverage the closed-form forward kernels of discrete diffusion models. In practice, evaluating our learned twist function incurs less than 5% additional computational overhead compared to a single forward pass of the base model. Through extensive empirical evaluations, we demonstrate that CDM consistently outperforms existing baselines under matched wall-clock time. We validate the effectiveness and versatility of our approach across a diverse range of applications, including toxic text generation, regulatory DNA sequence design, protein designability, and diffusion large language model alignment.

A recent article [Phys. Rev. X 15, 011047 (2025)] utilizes group-equivariant convolutional neural networks to study the ground state of the kagome Heisenberg antiferromagnet. On the largest finite-size cluster studied to date ($N=108$), the authors report variational energies significantly lower than other numerical methods, including state-of-the-art density matrix renormalization group (DMRG) calculations. In contrast to previous results suggesting a possible spin-liquid ground state, the authors observe a spinon pair-density-wave ground state. We find that: (i) the reported low energies are artifacts of broken ergodicity in the Metropolis--Hastings sampling, since the single-spin-flip update rule utilized by the authors effectively freezes the Markov chains; and (ii) when ergodic sampling is enforced via spin-exchange updates, the neural network converges to energies significantly higher than existing DMRG results, calling the paper's claims into question.

Coding and computation remain major bottlenecks in Markov chain Monte Carlo (MCMC) workflows, especially as modern sampling algorithms have become increasingly complex and existing probabilistic programming systems remain limited in model support, extensibility, and composability. We introduce AI4BayesCode, an extensible LLM-driven system that translates natural-language Bayesian model descriptions into runnable, validated MCMC samplers. To improve reliability, AI4BayesCode adopts a modular design that decomposes models into modular sampling blocks and maps each block to a built-in sampling component, reducing the need to implement complex sampling algorithms from scratch. Reliability is further improved through pre-generation validation of model specifications and post-generation validation of generated sampler code. AI4BayesCode also introduces a novel recursively stateful coding paradigm for MCMC, allowing modular sampling components, potentially developed by different contributors, to be composed coherently within larger MCMC procedures. We develop a benchmark suite to evaluate AI4BayesCode for sampler-generation. Experiments show that AI4BayesCode can implement a wide range of Bayesian models from natural-language descriptions alone. As an open-ended system, its capability can continue to expand with improvements in the underlying AI agent and the addition of new built-in blocks.

The emergence of multi-agent systems introduces novel moderation challenges that extend beyond content filtering. Agents with malicious intent may contribute harmful content that appears benign to evade content-based moderation, while compromising the system through exploitative and malicious behavior manifested across their overall interaction patterns within the community. To address this, we introduce BOT-MOD (BOT-MODeration), a moderation framework that grounds detection in agent intent rather than traditional content level signals. BOT-MOD identifies the underlying intent by engaging with the target agent in a multi-turn exchange guided by Gibbs-based sampling over candidate intent hypotheses. This progressively narrows the space of plausible agent objectives to identify the underlying behavior. To evaluate our approach, we construct a dataset derived from Moltbook that encompasses diverse benign and malicious behaviors based on actual community structures, posts, and comments. Results demonstrate that BOT-MOD reliably identifies agent intent across a range of adversarial configurations, while maintaining a low false positive rate on benign behaviors. This work advances the foundation for scalable, intent-aware moderation of agents in open multi-agent environments.

Sampling from constrained distributions has a wide range of applications, including in Bayesian optimization and robotics. Prior work establishes convergence and feasibility guarantees for constrained sampling, but assumes that the feasible set is connected. However, in practice, the feasible set often decomposes into multiple disconnected components, which makes efficient sampling under constraints challenging. In this paper, we propose MAnifold Sampling via Entropy Maximization (MASEM) for sampling on a manifold with an unknown number of disconnected components, implicitly defined by smooth equality and inequality constraints. The presented method uses a resampling scheme to maximize the entropy of the empirical distribution based on k-nearest neighbor density estimation. We show that, in the mean field, MASEM decreases the KL-divergence between the empirical distribution and the maximum-entropy target exponentially in the number of resampling steps. We instantiate MASEM with multiple local samplers and demonstrate its versatility and efficiency on synthetic and robotics-based benchmarks. MASEM enables fast and scalable mixing across a range of constrained sampling problems, improving over alternatives by an order of magnitude in Sinkhorn distance with competitive runtime.

Training-free camera control for pretrained flow-matching video generators is a partial-observation inverse problem: a depth-warped guidance video supplies noisy evidence on a subset of latent sites, which the sampler must reconcile with the pretrained prior. Existing methods struggle to balance the trade-off between trajectory adherence and visual quality and the heuristic guidance-strength tuning lacks robustness. We propose \textbf{$h$-control}, which resolves this dilemma through a structural change to the sampler: each outer hard-replacement guidance step is augmented with an inner-loop block-conditional pseudo-Gibbs refinement on the unobserved complement at the same noise level, with provable convergence to the partial-observation conditional data law. To accelerate convergence on high-dimensional video latents, we exploit their conditional locality, partitioning the unobserved complement into 3D patches, each tracked by a custom mixing indicator that adaptively freezes converged patches. On RealEstate10K and DAVIS, \textbf{$h$-control} attains the best FVD against all seven training-free and training-based competitors, outperforming every training-free baseline on every reported metric.

Neural generative samplers for lattice field theory can be costly to train and evaluate. When they miss modes or assign them incorrect relative weights, biased observables do not reveal which collective variables are responsible. We project a trained flow-matching velocity onto vector fields built from lattice operators and Fourier modes. In two-dimensional lattice $φ^4$ theory, the projection separates changes in the overall magnetization from the lowest nonzero-momentum fluctuations and guides an explicit invertible proposal that treats them separately. Allowing the amplitude of the lowest nonzero-momentum fluctuations to depend on the magnetization improves the overlap between the proposal and target distributions, while the same two-parameter modification at higher momenta gives smaller improvements. The Metropolis--Hastings correction defines a Markov chain with the target Boltzmann distribution as its stationary law, and the normalized proposal density yields finite-volume partition-function estimates consistent with an independent HMC calculation. At the larger tested volume, the overlap between the proposal and target distributions deteriorates substantially, limiting the range over which the same parameterization remains effective.

Masked language models (MLMs) define local conditional distributions over tokens but do not, in general, correspond to any consistent joint distribution over sequences. This raises a fundamental question: what global distributional behavior is induced when such conditionals are used iteratively for generation? We address this question by modeling iterative masked-token resampling as a Glauber dynamics Markov chain on the discrete space of token sequences. We first show that MLM conditionals are intrinsically incompatible: we introduce a rectangle test that certifies this incompatibility and empirically verify its prevalence across modern MLMs. We then provide a theoretical analysis of the induced Markov chain. Under bounded cross-token influence, we establish a high-temperature contraction result implying $O(n\log n)$ mixing time where $n$ is the sequence length. In contrast, we prove that under a uniform local margin condition, the chain exhibits metastability, with exponentially slow escape from semantic basins at low temperatures. Empirically, we demonstrate a phase transition in mixing behavior as a function of temperature and sequence length, consistent with the theoretical predictions. We further characterize the induced stationary behavior through semantic trajectories, identifying persistent structures such as long-lived traps and recurrent semantic basins, with political content serving as a measurable case study.

Sampling from score-based diffusion models incurs bias due to both time discretisation and the approximation of the score function. A common strategy for reducing this bias is to apply corrector steps based on the unadjusted Langevin algorithm (ULA) at each noise level within a predictor-corrector framework. However, ULA is itself a biased sampler, as it discretises a continuous diffusion process. In this work, we consider adjusted Langevin correctors that employ Metropolis--Hastings (MH) or Barker's accept-reject steps to correct for this bias. Since the target density ratio typically required by MH-based algorithms is unavailable, we propose methods that instead utilise the score function to compute the correct acceptance probability. We introduce the first exact method for adjusting Langevin corrections in diffusion models, based on a two-coin Bernoulli factory algorithm. We also propose an efficient approximation based on Simpson's rule that achieves accuracy of order $5/2$ in the step size at near-zero marginal cost. We demonstrate that these procedures improve sample quality on both synthetic and image datasets, yielding consistent gains in Fréchet Inception Distance (FID) on the latter.

Preliminary low-thrust spacecraft mission design is a global search problem characterized by a complex solution landscape, multiple objectives, and numerous local minima. During this phase, mission parameters are often not yet fully defined, requiring new solutions to be generated at a high cadence across varying parameter values. When combined with the indirect approach to optimal control, diffusion models can accelerate this search by learning distributions that represent high-quality initial costates. However, generating training data remains expensive, and opportunities exist to better exploit past data. We propose a transfer-learning framework that combines homotopy in a mission parameter with Markov chain Monte Carlo (MCMC) to generate training data more efficiently. The approach reformulates a multiobjective optimization problem as sampling from an unnormalized target distribution in costate space. We compare three MCMC algorithms on a planar multi-revolution transfer in the circular restricted three-body problem, with homotopy in the system mass parameter. The results show that gradient-based MCMC variants achieve the best trade-off between sample quality and computational cost. For the test transfer, the proposed framework generates 40 % more feasible solutions and achieves a higher-quality Pareto front than a state-of-the-art indirect approach based on adjoint control transformations and gradient-based optimization. Finally, the MCMC-generated samples are used to fine-tune a diffusion model conditioned on the mass parameter, enabling it to learn a global representation of the underlying solution distribution and efficiently generate new solutions. These findings establish the transfer-learning framework as a practical method for efficiently solving indirect trajectory optimization problems with varying parameters.

Langevin sampling from distributions of the form $p(x) \propto \exp(-Ψ(x))$ faces two major challenges: (global) mode coverage and (local) mode exploration. The first challenge is particularly relevant for multi-modal distributions with disjoint modes, whereas the second arises when the potential $Ψ$ exhibits diverse and ill-conditioned local mode geometry. To address these challenges, a common approach is to precondition Langevin dynamics with problem-specific information, such as the sample covariance or the local curvature of $Ψ$. However, existing preconditioner choices inherently involve a trade-off between global mode coverage and local mode exploration, and no prior method resolves both simultaneously. To overcome this limitation, we propose the TIPreL, which introduces a time- and position-dependent preconditioner. This design effectively addresses both challenges mentioned above within a single framework. We establish convergence of the resulting dynamics in the Wasserstein-2 distance both in continuous time and for a tamed Euler discretization. In particular, our analysis extends the existing state of the art by proving convergence under time- and space-dependent diffusion coefficients, and only locally Lipschitz drifts, which has not been covered by prior work. Finally, we experimentally compare TIPreL with competing preconditioning schemes on a two-dimensional, severely ill-posed example and on a Bayesian logistic regression task in higher dimensions, confirming the efficiency of the proposed method.

Sampling from unnormalized multimodal distributions with limited density evaluations remains a fundamental challenge in machine learning and natural sciences. Successful approaches construct a bridge between a tractable reference and the target distribution. Parallel Tempering (PT) serves as the gold standard, while recent diffusion-based approaches offer a continuous alternative at the cost of neural training. In this work, we introduce Conditional Diffusion Sampling (CDS), a framework that combines these two paradigms. To this end, we derive Conditional Interpolants, a class of stochastic processes whose transport dynamics are governed by an exact, closed-form stochastic differential equation (SDE), requiring no neural approximation. Although these dynamics require sampling from a non-trivial initialization distribution, we show both theoretically and empirically that the cost of this initialization diminishes for sufficiently short diffusion times. CDS leverages this by a two-stage procedure: (1) PT is used to efficiently sample the initial distribution, and then (2) samples are transported via the transport SDE. This combination couples the robust global exploration of PT with efficient local transport. Experiments suggest that CDS has the potential to achieve a superior trade-off between sample quality and density evaluation cost compared to state-of-the-art samplers.

Effective sample size is a standard summary of Markov chain Monte Carlo output, but it is usually attached to scalar or Euclidean summaries chosen by the analyst. For manifold-valued samples this choice is not canonical: coordinate-wise effective sample sizes can change under rotations, chart changes, or alternative embeddings of the same underlying path. We propose an intrinsic effective sample size based on kernel discrepancy. The proposed quantity is the number of independent draws that would yield the same expected squared kernel discrepancy between the empirical distribution and the target distribution. This gives an exact finite-sample risk interpretation, an asymptotic integrated-autocorrelation representation, and a coordinate-free diagnostic whenever the kernel respects the geometry of the state space. We establish invariance under transported kernels, operator and principal-direction interpretations, and consistency of a lag-window estimator under boundedness and absolute-regularity conditions. We also discuss valid kernel constructions on manifolds, emphasizing that geodesic Gaussian kernels are not generally positive definite on curved spaces. Sphere experiments illustrate rotation invariance and calibration of the proposed diagnostic against empirical distributional error.

We propose Decentralized Proximal Stochastic Gradient Langevin Dynamics (DE-PSGLD), a decentralized Markov chain Monte Carlo (MCMC) algorithm for sampling from a log-concave probability distribution constrained to a convex domain. Constraints are enforced through a shared proximal regularization based on the Moreau-Yosida envelope, enabling unconstrained updates while preserving consistency with the target constrained posterior. We establish non-asymptotic convergence guarantees in the 2-Wasserstein distance for both individual agent iterates and their network averages. Our analysis shows that DE-PSGLD converges to a regularized Gibbs distribution and quantifies the bias introduced by the proximal approximation. We evaluate DE-PSGLD for different sampling problems on synthetic and real datasets. As the first decentralized approach for constrained domains, our algorithm exhibits fast posterior concentration and high predictive accuracy.

Energy-based models (EBMs) are a flexible class of deep generative models and are well-suited to capture complex dependencies in multimodal data. However, learning multimodal EBM by maximum likelihood requires Markov Chain Monte Carlo (MCMC) sampling in the joint data space, where noise-initialized Langevin dynamics often mixes poorly and fails to discover coherent inter-modal relationships. Multimodal VAEs have made progress in capturing such inter-modal dependencies by introducing a shared latent generator and a joint inference model. However, both the shared latent generator and joint inference model are parameterized as unimodal Gaussian (or Laplace), which severely limits their ability to approximate the complex structure induced by multimodal data. In this work, we study the learning problem of the multimodal EBM, shared latent generator, and joint inference model. We present a learning framework that effectively interweaves their MLE updates with corresponding MCMC refinements in both the data and latent spaces. Specifically, the generator is learned to produce coherent multimodal samples that serve as strong initial states for EBM sampling, while the inference model is learned to provide informative latent initializations for generator posterior sampling. Together, these two models serve as complementary models that enable effective EBM sampling and learning, yielding realistic and coherent multimodal EBM samples. Extensive experiments demonstrate superior performance for multimodal synthesis quality and coherence compared to various baselines. We conduct various analyses and ablation studies to validate the effectiveness and scalability of the proposed multimodal framework.

In the last few decades, Markov chain Monte Carlo (MCMC) methods have been widely applied to Bayesian updating of structural dynamic models in the field of structural health monitoring. Recently, several MCMC algorithms have been developed that incorporate neural networks to enhance their performance for specific Bayesian model updating problems. However, a common challenge with these approaches lies in the fact that the embedded neural networks often necessitate retraining when faced with new tasks, a process that is time-consuming and significantly undermines the competitiveness of these methods. This paper introduces a newly developed adaptive meta-learning stochastic gradient Hamiltonian Monte Carlo (AM-SGHMC) algorithm. The idea behind AM-SGHMC is to optimize the sampling strategy by training adaptive neural networks, and due to the adaptive design of the network inputs and outputs, the trained sampler can be directly applied to various Bayesian updating problems of the same type of structure without further training, thereby achieving meta-learning. Additionally, practical issues for the feasibility of the AM-SGHMC algorithm for structural dynamic model updating are addressed, and two examples involving Bayesian updating of multi-story building models with different model fidelity are used to demonstrate the effectiveness and generalization ability of the proposed method.

History-dependent sampling can reduce long-run Monte Carlo variance by discouraging redundant revisits, but existing schemes typically encode history through empirical measure on finite state spaces, which is infeasible in high-dimensional discrete configuration spaces or ill-posed in continuous domains. We propose Score-Repellent Monte Carlo (SRMC) framework that summarizes trajectory history by a running average of score evaluations in $\mathbb{R}^d$, where $d$ is the dimension of the score and state representation. This history is converted into a surrogate target through an exponential score tilt, indexed with $α$ that represents the strength of repellence in controlling the magnitude of the history-based repulsion. The surrogate family is normalization-free in the standard MCMC sense, yielding a generic wrapper: at each iteration, any base kernel targeting $π$ can instead be run on the current surrogate $π_{θ_n}$ while the history is updated online. We analyze the coupled evolution of the history recursion and Monte Carlo estimators using stochastic approximation with controlled Markovian noise, establishing almost sure convergence and a joint central limit theorem. We further identify regimes in which the asymptotic covariance decreases as $α$ increases, with scaling $O(1/α)$, extending the near-zero-variance effect of finite-state history-dependent samplers to general state spaces with constant memory. Experiments on continuous targets and discrete energy-based models demonstrate improved estimator variance and mode coverage, while retaining $O(d)$ memory usage and modest per-iteration overhead.

We propose a sampling-based framework for finite-horizon trajectory and policy optimization under differentiable dynamics by casting controller design as inference. Specifically, we minimize a KL-regularized expected trajectory cost, which yields an optimal "Boltzmann-tilted" distribution over controller parameters that concentrates on low-cost solutions as temperature decreases. To sample efficiently from this sharp, potentially multimodal target, we introduce tempered sequential Monte Carlo (TSMC): an annealing scheme that adaptively reweights and resamples particles along a tempering path from a prior to the target distribution, while using Hamiltonian Monte Carlo rejuvenation to maintain diversity and exploit exact gradients obtained by differentiating through trajectory rollouts. For policy optimization, we extend TSMC via (i) a deterministic empirical approximation of the initial-state distribution and (ii) an extended-space construction that treats rollout randomness as auxiliary variables. Experiments across trajectory- and policy-optimization benchmarks show that TSMC is broadly applicable and compares favorably to state-of-the-art baselines.

The quadratic assignment problem (QAP) is a fundamental NP-hard task that poses significant challenges for both traditional heuristics and modern learning-based solvers. Existing QAP solvers still struggle to achieve consistently competitive performance across structurally diverse real-world instances. To bridge this performance gap, we propose PLMA, an innovative permutation learning framework. PLMA features an efficient warm-started MCMC finetuning procedure to enhance deployment-time performance, leveraging short Markov chains to anchor the adaptation to the promising regions previously explored. For rapid exploration via MCMC over the permutation space, we design an additive energy-based model (EBM) that enables an $O(1)$-time 2-swap Metropolis-Hastings sampling step. Moreover, the neural network used to parameterize the EBM incorporates a scalable and flexible cross-graph attention mechanism to model interactions between facilities and locations in the QAP. Extensive experiments demonstrate that PLMA consistently outperforms state-of-the-art baselines across various benchmarks. In particular, PLMA achieves a near-zero average optimality gap on QAPLIB, exhibits remarkably superior robustness on the notoriously difficult Taixxeyy instances, and also serves as an effective QAP solver in bandwidth minimization.

Bayesian Deep Ensembles (BDEs) represent a powerful approach for uncertainty quantification in deep learning, combining the robustness of Deep Ensembles (DEs) with flexible multi-chain MCMC. While DEs are affordable in most deep learning settings, (long) sampling of Bayesian neural networks can be prohibitively costly. Yet, adding sampling after optimizing the DEs has been shown to yield significant improvements. This leaves a critical practical question: How long should the sequential sampling process continue to yield significant improvements over the initial optimized DE baseline? To tackle this question, we propose a stopping rule based on E-values. We formulate the ensemble construction as a sequential anytime-valid hypothesis test, providing a principled way to decide whether or not to reject the null hypothesis that MCMC offers no improvement over a strong baseline, to early stop the sampling. Empirically, we study this approach for diverse settings. Our results demonstrate the efficacy of our approach and reveal that only a fraction of the full-chain budget is often required.

Diffusion models (DMs) have recently shown remarkable performance on inverse problems (IPs). Optimization-based methods can fast solve IPs using DMs as powerful regularizers, but they are susceptible to local minima and noise overfitting. Although DMs can provide strong priors for Bayesian approaches, enforcing measurement consistency during the denoising process leads to manifold infeasibility issues. We propose Noise-space Hamiltonian Monte Carlo (N-HMC), a posterior sampling method that treats reverse diffusion as a deterministic mapping from initial noise to clean images. N-HMC enables comprehensive exploration of the solution space, avoiding local optima. By moving inference entirely into the initial-noise space, N-HMC keeps proposals on the learned data manifold. We provide a comprehensive theoretical analysis of our approach and extend the framework to a noise-adaptive variant (NA-NHMC) that effectively handles IPs with unknown noise type and level. Extensive experiments across four linear and three nonlinear inverse problems demonstrate that NA-NHMC achieves superior reconstruction quality with robust performance across different hyperparameters and initializations, significantly outperforming recent state-of-the-art methods. The code is available at https://github.com/NA-HMC/NA-HMC.

We study decentralized learning over networks where data are distributed across nodes without a central coordinator. Random walk learning is a token-based approach in which a single model is propagated across the network and updated at each visited node using local data, thereby incurring low communication and computational overheads. In weighted random-walk learning, the transition matrix is designed to achieve a desired sampling distribution, thereby speeding up convergence under data heterogeneity. We show that implementing weighted sampling via the Metropolis-Hastings algorithm can lead to a previously unexplored phenomenon we term entrapment. The random walk may become trapped in a small region of the network, resulting in highly correlated updates and severely degraded convergence. To address this issue, we propose Metropolis-Hastings with Levy jumps, which introduces occasional long-range transitions to restore exploration while respecting local information constraints. We establish a convergence rate that explicitly characterizes the roles of data heterogeneity, network spectral gap, and jump probability, and demonstrate through experiments that MHLJ effectively eliminates entrapment and significantly speeds up decentralized learning.

High-dimensional and complex discrete distributions often exhibit multimodal behavior due to inherent discontinuities, posing significant challenges for sampling. Gradient-based discrete samplers, while effective, frequently become trapped in local modes when confronted with rugged or disconnected energy landscapes. This limits their ability to achieve adequate mixing and convergence in high-dimensional multimodal discrete spaces. To address these challenges, we propose Hyperbolic Secant-squared Gibbs-Sampling (HiSS), a novel family of sampling algorithms that integrates a Metropolis-within-Gibbs framework to enhance mixing efficiency. HiSS leverages a logistic convolution kernel to couple the discrete sampling variable with the continuous auxiliary variable in a joint distribution. This design allows the auxiliary variable to encapsulate the true target distribution while facilitating easy transitions between distant and disconnected modes. We provide theoretical guarantees of convergence and demonstrate empirically that HiSS outperforms many popular alternatives on a wide variety of tasks, including Ising models, binary neural networks, and combinatorial optimization.

Dependency networks (Heckerman et al., 2000) provide a flexible framework for modeling complex systems with many variables by combining independently learned local conditional distributions through pseudo-Gibbs sampling. Despite their computational advantages over Bayesian and Markov networks, the theoretical foundations of dependency networks remain incomplete, primarily because their model distributions -- defined as stationary distributions of pseudo-Gibbs sampling -- lack closed-form expressions. This paper develops an information-geometric analysis of pseudo-Gibbs sampling, interpreting each sampling step as an m-projection onto a full conditional manifold. Building on this interpretation, we introduce the full conditional divergence and derive an upper bound that characterizes the location of the stationary distribution in the space of probability distributions. We then reformulate both structure and parameter learning as optimization problems that decompose into independent subproblems for each node, and prove that the learned model distribution converges to the true underlying distribution as the number of training samples grows to infinity. Experiments confirm that the proposed upper bound is tight in practice.

We show polylogarithmic mixing time bounds for the alternating-scan sampler for positively weighted restricted Boltzmann machines. This is done via analysing the same chain and the Glauber dynamics for ferromagnetic two-spin systems, where we obtain new mixing time bounds up to the critical thresholds.