Diffusion Sampling

Uniform-state discrete diffusion models update all tokens in parallel while keeping every position revisable. Even when the commonly used top-$p$ rule leaves only one candidate at a position, that choice affects only the current reverse step and can be revised at the next sampling step. We ask what changes when selected hypotheses instead become persistent context for later predictions. We therefore propose committed reveal sampling (CRS), a training-free sampler that stores selected argmax tokens and inserts them into subsequent model inputs. Our analysis gives a rationale for selecting later and for keeping selected tokens visible. Under the exact forward process, the Bayes error of selecting a clean token cannot increase as noise decreases, while in a simple latent-mode model, keeping the selected token visible helps later parallel predictions agree on the same sequence-level choice. Empirically, paired experiments on Duo-distilled then separate this persistent effect from single-step top-$p$ restriction and scalar temperature scaling. Under the same finalization rule, CRS without top-$p$ truncation reaches lower generative perplexity (GenPPL) than fixed $p=0.95$ and $p=0.9$ baselines across budgets of 8--64 function evaluations (NFE). At 64 NFE, the comparison at matched unigram entropy also gives lower GenPPL for CRS, yielding a more favorable GenPPL--entropy tradeoff. Base Duo shows the same direction in a descriptive comparison, while other diversity and continuation metrics can rank these operating points differently. These results identify support restriction and persistent context as distinct controls of that tradeoff.

This work shows that diffusion models learned with standard denoising loss can provide effective global MCMC proposals for complex high-dimensional target densities. The method is motivated by the observation that sequentially applying a forward and reverse diffusion process defines a Markov chain with a target stationary distribution for an ideal denoiser trained on samples of the target distribution. This observation can be made exact for any denoiser by applying a Metropolis-Hastings step whose acceptance ratio includes the density of the forward and reverse paths of a discrete time SDE approximation. We therefore propose to train denoising diffusion models on locally convergent MALA samples to learn global MCMC proposals. We call the composition of the global denoiser-based path sampler and a local MALA sampler Denoising Diffusion Monte Carlo (DDMC). Experiments show that DDMC can provide global proposals with high acceptance across a variety of complex target densities. Our results offer preliminary evidence that the established scaling behavior of standard diffusion training transfers directly to exact sampling from high-dimensional unnormalized densities.

Robust estimation is a core computer vision task frequently tackled using sample consensus. However, traditional methods suffer from inefficient sampling as they struggle to identify effective minimum sets before hypothesis evaluation. To address these challenges, we propose a novel Diffusion-guided Sampling for Consensus-based Robust Estimation (DiffSAC) framework. DiffSAC introduces a diffusion model to learn the distribution of effective minimum sets. It refines the confidence for each data point, indicating whether it belongs to a good minimum set, rather than ranking the data points as in previous work. This significantly reduces the need to process numerous bad sets. To constrain the refinement direction, geometric features are incorporated as conditions within our diffusion model. Consequently, DiffSAC outputs a small number of high-quality minimum sets, enabling identification of the best hypothesis via consensus evaluation. Notably, compared to previous works requiring evaluating over ten thousand hypotheses, DiffSAC achieves state-of-the-art performance with only dozens, significantly boosting efficiency. Extensive experiments across five classic computer vision tasks demonstrate the superiority of DiffSAC. The diffusion model's sampling accelerators enable real-time operation, and DiffSAC can be used as a plug-and-play module to improve existing sample consensus methods.

We study masking diffusion for discrete sampling and introduce a path-resolved measure of data geometry called the \emph{unmasking growth complexity} ({\textsf{UGC}\xspace}). Its local increments directly control Kullback--Leibler (KL) discretization error, yielding a unified analysis of Bernoulli-subset and fixed-cardinality unmasking schemes. In log-reveal-odds coordinates, this structure yields optimized single-block and multi-block schedules, and quantifies the gains from adapting computational effort to data geometry. Crucially, we show how {\textsf{UGC}\xspace} increments can be estimated from samples via KL increments along coupled reveal trajectories. This leads to \emph{certified-optimal} samplers that achieve a prescribed KL error with high probability and iteration complexity within a constant factor of the corresponding oracle procedure. Collapsing the \ugc path yields the aggregate {\textsf{UGC}\xspace} mass, which connects to classical multivariate dependence measures and complexity measures from previous analyses of discrete diffusion. In the fine-partition limit, the squared integral of the square-root {\textsf{UGC}\xspace} density determines the sharp leading-order optimal Euler discretization error. Examples exhibit substantial dimension-dependent gains over coarse schedules, including $\widetildeΩ(\sqrt{d})$ improvements achievable with a constant number of adaptively placed blocks.

Diffusion models are increasingly used as controllable samplers, whose generations can be steered at inference time according to a chosen reward function. While such rewards are typically defined on individual samples, for many applications it is desirable to steer according to distribution-level rewards, for example to calibrate with population-level information or to encourage diversity. In both cases, simply incorporating the reward gradient into the dynamics, while often effective, comes with few theoretical guarantees on the sampled distribution. For pointwise rewards, recent work has therefore sought to develop a principled framework for targeting a prescribed tilted distribution using particle reweighting. However, an analogous theoretically-grounded approach for distributional rewards is currently lacking. In this work, we formulate inference-time distributional control as targeting a tilted measure under a mean-field framework, and derive a weighted interacting particle scheme to target it in a principled manner. Our framework recovers pointwise-reward steering as a special case, while providing a theoretical foundation for existing batch-level steering methods. Empirically, we verify that the procedure correctly targets the prescribed distribution in tractable low-dimensional settings, and investigate its behaviour in higher-dimensional protein conformation tasks.

Two central challenges in diffusion-based sampling are the theoretical one of understanding their remarkable effectiveness even in high-dimensional settings, and the practical one of designing algorithms with certified performance guarantees. We show that these questions are intimately connected via the \emph{denoising growth complexity} ($\mathsf{DGC}$). It is a geometric measure defined by a log-time weighted integral of the derivative of the denoising mean-squared error along the Gaussian heat flow. We show how the $\mathsf{DGC}$ increments lead to a simple and explicit bound on the KL error of an Euler scheme applied to the stochastic innovations representation. The bound is local along the path: each step is controlled by the corresponding $\mathsf{DGC}$ increment and its relative stepsize. This structure allows us to derive KL sampling guarantees for optimized stepsize schedules, both in a simpler single-block setting and in a more refined $K$-block setting. The $\mathsf{DGC}$ function has a natural martingale structure, which we exploit to develop fully data-certified versions of these algorithms. It also admits information-theoretic upper bounds in terms of covariance, rate distortion, metric entropy, and the Poincar'e constant, thereby recovering and sharpening a range of existing diffusion-sampling guarantees, as well as giving new results. In log heat-time, the fine partition limit is governed by an integral involving the square root of the $\mathsf{DGC}$ density, whereas a single-block schedule depends on its ordinary integral. This comparison precisely characterizes when adaptation to data geometry yields substantial computational gains, including logarithmic-to-constant separations for simple Gaussian mixture models.

Few-step distilled diffusion models generate high-quality images quickly, but often lose per-prompt diversity, producing near-identical samples across random seeds. Optimizing the initial noise at inference time offers an appealing way to recover this diversity, yet existing methods directly update the initial noise in an unconstrained Euclidean space, ignoring both the geometry of the Gaussian prior and the model's sensitivity to noise frequencies. They therefore introduce auxiliary quality-control objectives to maintain generation fidelity, adding compute and weighting hyperparameters while still requiring conservative updates to prevent degradation. In this work, we propose MoNO, a training-free method that performs Manifold-constrained Noise Optimization on a low-dimensional, quality-stabilizing noise manifold. MoNO sequentially optimizes each new initial noise so that its predicted visual feature complements previous generations, while Riemannian updates on an affine low-frequency sphere preserve prior likelihood and fix unstable high-frequency components by construction. This enables large geodesic steps, removes the need for auxiliary quality-control objectives, and converges in far fewer iterations than prior noise-optimization methods. Experiments with multiple distilled text-to-image diffusion models show that MoNO consistently improves per-prompt diversity while maintaining image quality.

Discovering rare safety-critical failures in autonomous and cyber-physical systems is a fundamental challenge in verification and validation. Existing falsification approaches rely on conditional sampling strategies that factor the joint distribution over environments and system executions, and therefore suffer from multiplicative rarity effects: the simultaneous scarcity of failure-inducing inputs and failure-inducing traces makes exhaustive search prohibitively expensive. This paper develops DiffTilt, a distributional framework that exponentially tilts a diffusion model-induced joint distribution over environments and executions. We show that diffusion-guided sampling admits an exact interpretation as importance sampling in the joint space, where guidance scores induce a KL-optimal reallocation of probability mass towards failure-relevant behaviors. We further show that tilting provably amplifies failure probability and strictly outperforms conditional sampling, which is limited by multiplicative rarity. In this framework, the joint generative model serves as a reusable prior over scenarios and need not faithfully represent the system under test. Expensive system simulations are instead limited to learning a scoring function that characterizes scenario quality, enabling their selective and adaptive use. We study DiffTilt on ARCH-COMP benchmarks, and we propose an additional tractor-trailer benchmark showing the behavior of several approaches when scenario generation is guided by a well-defined specification rather than a reward. The proposed method achieves competitive or improved falsification performance compared to state-of-the-art approaches, with larger gains when specification definition is not limited to STL formulas.

Diffusion-based methods have achieved remarkable empirical success in solving inverse problems. However, many existing posterior samplers either lack rigorous theoretical guarantees or incur substantial computational overhead. We propose a simple and efficient algorithm, called \pddim, for solving linear inverse problems with diffusion priors via a DDIM-type sampler. Our method requires only lightweight, coordinate-wise modifications to the standard DDIM update, while explicitly incorporating the measurement model. The key idea is to perform posterior sampling separately along each singular direction of the measurement operator: for each direction, the sampler follows the learned diffusion prior when the observation signal-to-noise ratio (SNR) is below the corresponding diffusion SNR, and switches to a calibrated measurement-based predictor otherwise. We prove that the proposed sampler converges to the Bayesian posterior conditioned on the measurements. Empirical results show that the proposed sampler performs favorably against existing diffusion-based posterior samplers across a range of image restoration tasks, achieving the best performance on the majority of evaluation metrics considered. Overall, our results convert posterior sampling for noisy linear inverse problems to simple coordinate-wise DDIM updates, yielding an efficient, easy-to-implement algorithm with provable posterior consistency.

Methods for discovering rare failures in autonomous systems have so far been demonstrated almost exclusively in simulations with simple, academic driving stacks, leaving open whether they generalize to the more robust planners used in commercial systems. We address this gap by applying two rare-event discovery algorithms to a commercial autonomous trucking stack. Adaptive stress testing (AST) uses reinforcement learning to search for the most likely noise trajectories leading to a simulated collision, while diffusion-based failure sampling (DiFS) trains a denoising diffusion model to sample a diverse set of failures. We show that both algorithms find simulated collisions during merge and cut-in maneuvers where traditional Monte Carlo simulation does not. To make these failures actionable, we introduce a statistical analysis based on principal component analysis (PCA) that classifies failures into common modes and identifies the timesteps that most influence the outcome. We cluster the principal components and invert the PCA transform to recover generalized noise trajectories, and show that these trajectories reproduce failures in identical and similar scenarios. This provides a path from failure discovery to systematic diagnosis of perception-level flaws.

Constrained generative models aim to produce samples that satisfy complex feasibility constraints while remaining faithful to the data distribution. Existing constrained generation methods typically enforce constraints either through training-time optimization or sampling-time correction. Training-time optimization approaches optimize on states induced by the training distribution, which can differ substantially from those encountered during sampling. Sampling-time correction methods instead modify the sampling process at inference, introducing distribution shift and requiring expensive tuning, particularly for few-step sampling. We propose a fine-tuning framework that incorporates constraint guidance obtained through online rollout into the training process, which aligns training with sampling by differentiating through the fixed noise schedule used to numerically integrate the denoising process. This exposes the model to violations that arise along the denoising trajectory and aligns diffusion learning with the sampling process. Experiments across multiple tasks show that our method improves constraint satisfaction while maintaining competitive sampling quality compared to prior methods.

Heavy-tailed data arise in many domains where rare events carry disproportionate importance, such as imbalanced image datasets, financial returns, and weather extremes. Standard diffusion and flow-matching models typically begin from Gaussian noise or Gaussian source distributions, which yield tractable training targets but provide a poor inductive match for heavy-tailed data. We propose Heavy-Tailed Flow Matching via Random Clocks (HTFM), a framework that portrays heavy-tailed sources as mixtures of clock-conditioned Gaussian sources. Conditioning on a given clock path, the source distribution and flow are Gaussian; marginalizing over the clock gives a Gaussian scale mixture covering Gaussian, $α$-stable, and Student-t families. To make the clock-conditioned vector field practical, we encode the path-valued clock using truncated logsignature features, allowing the velocity field to adapt to the realized conditional space with negligible overhead. Empirically, on 2D imbalanced $α$-stable mixtures, CIFAR10-LT, and HRRR weather fields, HTFM improves mode coverage, sample quality, and tail-statistic recovery over Gaussian flow matching and competitive heavy-tailed baselines, while retaining the low-NFE sampling advantage of flow matching. Moreover, the random-clock formulation further provides a practical tail-control interface: by varying only the clock law or tail parameter, the same architecture can calibrate the ``heaviness'' of generated tails across different distribution families.

Diffusion models faithfully reproduce their training distribution, but also inherit its imbalances and leave rare or under-represented modes hard to reach. A natural inference-time remedy is to sample from the high-temperature target $p^{(γ)}_0(x) \propto p_0(x)^γ$ for $0 < γ< 1$, which flattens dominant modes and lifts rare ones. However, naive score scaling while correctly reweighting modes also inflates the per-mode variance, breaking the reverse diffusion process and degrading sample quality. We introduce variance-corrective time shifting, a training-free fix that queries the network at a shifted timestep and scales the resulting score by $γ$, canceling the variance inflation while preserving the mode reweighting. The correction turns simple temperature sampling into a practical diversity knob for pretrained diffusion and flow-matching backbones with no retraining, and we demonstrate consistent gains at minimal cost to sample quality and condition fidelity across DiT, Stable Diffusion and Motion Diffusion models. We further show that the timing of the temperature intervention enables coarse-to-fine control: high-noise stages drive compositional diversity across modes, while low-noise stages drive local appearance variation under a fixed composition.

Score matching controls average error under the forward marginals, but a discretized reverse-time sampler evaluates the learned score along its own trajectory. We show that small forward-marginal error does not guarantee numerical stability. We construct a single smooth score field with arbitrarily small forward-marginal $L^2$ error. The learned reverse-time process is nonexplosive, has moments of every order, and can be arbitrarily close to the exact reverse-time process in path-space total variation. Yet its Euler--Maruyama discretizations converge in probability while every positive moment diverges. Thus weak convergence can hold even though every Wasserstein distance $W_p$, $p\ge1$, diverges. The same failure can occur within one fixed finite neural architecture. We construct a family of bounded, globally Lipschitz denoisers for which both the forward-marginal error and the path-space total variation distance tend to zero, while their Euler--Maruyama endpoints diverge in every $W_p$. For compactly supported data, we also give a simple positive result. Projecting the learned denoiser onto a known bounded closed convex set containing the support preserves pointwise accuracy, gives grid-uniform moment bounds, and yields Wasserstein convergence under mild local regularity. Experiments with a small fixed DiT-style network show large growth along rare numerical trajectories and its suppression by denoiser projection, while overall trajectory errors remain small.

Diffusion models offer a powerful framework for sampling from complex probability densities by learning to reverse a noising process. A common approach involves solving for the time-reversed stochastic differential equation (SDE), which requires the score function of the evolving sample distribution. The logarithm of this distribution's density is governed by a Hamilton-Jacobi-Bellman (HJB) type partial differential equation (PDE). However, current methods for solving this PDE, such as PINNs or trajectory-based techniques, often suffer from long training times and significant sensitivity to hyperparameter tuning. In this work, we introduce a novel and efficient solver for the underlying HJB equation based on the functional tensor train (FTT) format. The FTT representation leverages latent low-rank structures to efficiently approximate high-dimensional functions, enabling both model compression and rapid computation. By integrating this efficient representation with a backward-in-time iterative scheme derived from backward stochastic differential equations (BSDEs), we develop a fast, robust and accurate sampling method. Our approach overcomes primary bottlenecks of existing techniques, enabling high-fidelity sampling from challenging target distributions with improved efficiency.

We propose D2PO (Dynamic Direct Preference Optimization), a principled framework for optimizing diffusion sampling policies with respect to timestep schedules and classifier-free guidance (CFG) weights. Our work is motivated by a fundamental limitation of existing student-teacher regression frameworks; low-NFE student samplers are trained to mimic high-NFEteachers, often sacrificing high-frequency texture fidelity while preserving coarse global structures, thereby misaligning the sampler with perceptual quality. D2PO addresses this challenge by reformulating sampler optimization as a preference-based alignment problem, leveraging the Direct Preference Optimization (DPO) framework. To make DPO applicable to diffusion samplers, we model the sampling policy as an energy-based model (EBM), transforming preference comparisons into tractable energy differences. We further introduce a novel energy formulation derived directly from the pretrained score network, enabling preference evaluation in perturbed spaces that jointly capture structural consistency and fine-grained details. Moreover, we introduce dynamic preferences, where the preferred samples used for alignment progressively improve as the sampling policies are learned. This self-improving mechanism replaces rigid static teacher supervision with an iterative, preference-guided refinement process, providing progressively stronger alignment signals. Extensive experiments demonstrate that D2PO aligns diffusion samplers with perceptual quality more faithfully, unlocking the full potential of high-quality teachers and consistently outperforming conventional regression-based schedulers under low-NFE constraints.

Sequential Monte Carlo (SMC) methods are a natural tool for post-hoc conditioning of pretrained generative models, but in many applications the mutation kernels used by the particle system are biased approximations of an ideal Feynman--Kac flow. This paper develops a non-asymptotic error analysis for such SMC samplers. Under forward-smoothing forgetting conditions, we decompose the total error into a kernel bias, measuring the effect of replacing the ideal transition kernels by approximate ones, and a finite-particle Monte Carlo error. Our approach relies on extending local Doeblin-type conditions and Lyapunov drift arguments for Markov kernels to conditional distributions, thereby enabling a principled control of the bias. We then instantiate this general framework for conditional sampling with score-based diffusion models, and derive the first non-asymptotic error bound that jointly controls initialization error, time discretization, and score approximation in the reverse diffusion dynamics as well as finite-particle Monte Carlo error.

We study timestep allocation for score-based diffusion sampling, where a learned reverse-time dynamics is discretized on a finite grid. Uniform and hand-crafted schedules are standard choices, but they rely on fixed prescriptions and can therefore be suboptimal. To address this limitation, we propose Adaptive Reparameterized Time (ART), a continuous-time control formulation that learns a time change by treating the speed of the sampling clock as the control, so that a uniform grid on the learned clock induces adaptive timesteps in the original diffusion time. Based on a leading-order Euler error surrogate, ART provides a principled objective for allocating timesteps along the sampling trajectory. To solve this deterministic control problem, we introduce ART-RL, an auxiliary randomized formulation with Gaussian policies that turns schedule learning into a continuous-time reinforcement learning problem. We prove that the randomized ART-RL formulation is equivalent to ART at the optimizer level, in the sense that its optimal Gaussian policy recovers the optimal ART time-warping rate through its mean. We further establish policy evaluation and policy improvement characterizations and derive trajectory-based moment identities that yield implementable actor--critic updates for learning the schedule. Across experiments ranging from controlled low-dimensional settings to image generation, ART-RL can be plugged into existing diffusion samplers by changing only the timestep grid, consistently improving sample quality over strong baseline schedules at matched budgets while leaving the rest of the sampling pipeline unchanged. The learned schedules also exhibit broad generalization, transferring without retraining across sampling budgets, datasets, solvers, pipelines, and representation spaces.

These notes give a proof-oriented introduction to diffusion models from the viewpoint of sampling, tracing a single arc from classical sampling dynamics to modern diffusion samplers, their error analysis, and inference-time control. Throughout, the material is layered into core definitions and identities proved in full, representative estimates proved under simplifying assumptions, and research-level theorems stated with a proof roadmap. The intended audience is beginning graduate students with a background in probability but no prior exposure to stochastic differential equations, stochastic numerics, or diffusion models.

Discrete diffusion models are widely used for learning and generating discrete distributions. As the generation process is inherently sequential, the acceleration of sampling is of significant importance. In this work, we parallelize the mainstream $τ$-leaping algorithm for absorbing discrete diffusion in a Continuous-Time Markov Chain (CTMC) framework. By leveraging the continuous-time stochastic integral form of the $τ$-leaping algorithm and the Picard iteration method, we achieve parallel-in-time sampling acceleration and provide a proof of exponential-factorial convergence for our algorithm. We improve the overall time complexity of $τ$-leaping under absorbing settings from ${\mathcal{O}}(d \log S)$ to ${\mathcal{O}}(\log (d\log S)\cdot \log d)$ with respect to NFE. Empirically, our method shows consistent acceleration across synthetic and real-data settings. The new sampler achieves at most $7$--$9\times$ runtime speedup for synthetic distribution, and maintains the same quality with $50\%$ fewer NFE and $1.45$--$1.86\times$ runtime speedups in image/text tasks on a single GPU. Our research expands the potential of discrete diffusion models for efficient parallel inference, with broader implications for applications such as molecular structure and language generation.

We propose OTCache, a training-free framework for accelerating diffusion sampling via caching schedule prediction. Existing graph-based caching methods reduce redundant computation by optimizing shortest-path objectives, but rely on an additive independence assumption, which often breaks down in the low NFE regime. To address this issue, OTCache models caching schedules across inference budgets as a smooth evolution in policy space, inspired by Optimal Transport (OT). The framework consists of three stages: (1) obtaining a high-fidelity \textbf{reference schedule} using a graph-based caching method under a conservative budget; (2) performing a lightweight anchor search under an extreme low-budget setting via Optuna optimization with an end-to-end perceptual objective; and (3) predicting schedules for target budgets via quantile interpolation between the reference and anchor policies using continuous warping representations. Experiments on FLUX.1 [dev], Qwen-Image, and HunyuanVideo show that OTCache achieves 4.5x, 4.7x, and 3.66x acceleration, respectively, while consistently improving generation fidelity over state-of-the-art caching baselines. This work provides a new perspective on accelerating diffusion models through Optimal-Transport-inspired schedule modeling. Code:https://github.com/UnicomAI/OTCache

We introduce a novel technique for scalable sampling of spin-system states with continuous symmetries using diffusion models. By applying our approach to the XY model, a fundamental continuous-spin model in condensed matter physics, we show that our technique addresses the shortfalls of the Markov chain Monte Carlo (MCMC) in generalization to varying system sizes. More specifically, we show that training a temperature-conditioned diffusion model on smaller-size XY model lattices enables the generation of accurate samples in larger lattice sizes. By tracking physically important observables of the model, such as spin correlations, our experiments demonstrate that diffusion sampling followed by a few MCMC steps reduces the thermalization time by an order of magnitude relative to the standard MCMC with random initialization. Our study provides valuable insight as to how generative models can be used to study continuous-state condensed matter systems at scale.

Benefiting from the strong ability to capture data distributions, diffusion models have become powerful tools for solving image inverse problems. The key is to controllably steer the sampling trajectory toward the measurements while respecting the diffusion prior. In this work, we introduce Stochastic Optimal Control Sampling (SOCS), which models the denoising process as a dynamical system and injects control signals via SOC. Previous SOC-based approach addresses inverse problems by optimizing over the entire trajectory, which is computationally expensive. In contrast, we derive a closed-form control update and apply it at each sampling step, pulling the measurement-consistent clean prediction back onto the denoising flow. In SOCS, we can readily modulate the control strength to align with the diffusion model's native capabilities and thereby enhance perceptual quality. Our method is compatible with a variety of linear stochastic differential equation backbones. Extensive experiments across a broad spectrum of image inverse tasks demonstrate that SOCS achieves accurate measurement-aligned reconstructions with improved visual fidelity and stronger quantitative performance.

Diffusion posterior samplers for accelerated MRI can reconstruct accurately yet still disagree on the acquired k-space across samples, placing posterior variability on coefficients the scanner has already measured. We identify this measured-subspace leakage as a physical-admissibility failure. Under a hard-constraint model it violates the measurement constraint and inflates the reported uncertainty with disagreement about coefficients the scanner has already determined. To quantify this leakage, we introduce complementary measured- and unmeasured-subspace k-space dispersion metrics (MSD/USD). We then present Measured-Subspace Consistency (MSC), a training-free terminal correction that wraps any compatible image-space posterior sampler with a standard multi-coil consistency lock. The ideal lock follows classical range/null-space data consistency. Our contribution is to repurpose it as a black-box posterior audit and correction rather than a new reconstructor or learned sampler. Theoretically, we prove that the ideal transform confines pairwise sample differences to the MRI null space and bound the residual cross-subspace coupling left by practical sensitivity-weighted implementations. Across six base samplers and two MRI anatomies, including out-of-distribution transfer where a knee prior reconstructs brain, MSC substantially reduces measured-subspace dispersion for Soft samplers (a median 16.5x reduction for DPS across five brain contrasts, up to ~29x), while preserving unmeasured-subspace diversity and acting as a near-identity map for Consistent ones. Furthermore, MSC maintains or modestly improves PSNR/SSIM, with no retraining, retuning, or significant computational overhead.

The space $\mathcal{P}_2(\mathbb{R}^d$) of probability measures with finite second moment carries a natural geometry: the quadratic Wasserstein distance W_2 makes it a complete metric space and, following Otto, a (formal) Riemannian manifold whose geodesics are the optimal-transport interpolations. On this manifold, the gradient flow of the free energy F(rho) = KL(rho || π) is exactly the Fokker-Planck equation, and its implicit-Euler discretization is the JKO scheme. This is the geometry underlying diffusion models: the forward process descends the free energy, and each denoising step realizes one JKO step, which recovers DDPM, DDIM, NCSN/SMLD, and Energy Matching; this is one scheme, not separate theories. The same manifold supports a second variational principle. Its geodesics - the minimum-action curves of the Benamou-Brenier formula - are precisely the optimal-transport paths that Flow Matching learns. Fixing both endpoints and following the geodesic, generation becomes a deterministic ODE along a straight line, hence far fewer sampling steps. Placing both families of models on one manifold makes their relationship exact: diffusion follows a free-energy gradient flow, an initial-value problem; optimal-transport Flow Matching follows a Wasserstein geodesic, a boundary-value problem. The two reach the same endpoints along different paths.

Diffusion models are known to exploit unknown low-dimensional structure to accelerate sampling. However, existing convergence theory under low-dimensional data structure has largely focused on update rules with narrowly prescribed coefficient choices. This raises a fundamental question: is adaptation to low-dimensional structure sensitive to the precise choice of update coefficients? In this paper, we show that such adaptation is a robust property of diffusion models. For a broad class of update coefficients, we prove that $\widetilde{O}(k/\varepsilon)$ iterations suffice to generate an $\varepsilon$-accurate sample in total variation (TV) distance, independently of the ambient dimension. Our framework substantially broadens the class of diffusion samplers known to enjoy low dimensional adaptation and applies to several commonly used methods in practice. These results provide a theoretical justification for the empirical effectiveness of diffusion samplers across different coefficient choices when applied to structured, high-dimensional data.

Diffusion models are typically sampled independently, even when the downstream objective is to obtain a diverse set of candidates. We introduce a variance-weighted batch distribution that favours collections of samples with large empirical spread after a prescribed linear feature map. The target is specified explicitly, and the sampler is derived as the corresponding Doob $h$-transform of independent diffusion dynamics. The resulting correction has a compact form: an interaction term that repels posterior denoised means, together with a curvature term that moves particles to the region of higher feature variance. This yields an interacting-particle sampler with a transparent probabilistic target rather than a heuristic repulsive drift.

Reinforcement learning (RL) has become the dominant paradigm for improving the reasoning capabilities of large language models, but it requires expensive training, curated data, and reward signals. Recent work shows that sampling from sharpened base-model distributions at test time recovers much of the RL gain, yet existing methods rely solely on output-layer likelihoods and ignore the transformer's internal forward-pass dynamics. We introduce Depth-Entropy Guided Sampling (DEGS), a training-free, test-time method that exploits layer-wise entropy collapse as an intrinsic quality signal. We observe that stronger reasoners -- including RL-posttrained variants -- exhibit a distinctive "late collapse": logit-lens decoded entropy stays elevated until deeper layers before converging. We define a per-sequence collapse depth $D(\mathbf{x})$ and a joint objective $π(\mathbf{x}) \propto p(\mathbf{x})^α\exp(βD(\mathbf{x}))$ that combines sequence likelihood with this depth-entropy structure, instantiated inside an MCMC power-sampling framework (DEGS-MCMC). Across three open-weight models and four reasoning benchmarks, this near-chance per-candidate signal compounds over the sampling trajectory into state-of-the-art training-free accuracy, with gains largest out of domain and on the harder splits -- exactly where likelihood alone falls short -- at single-digit-percent wall-clock overhead. DEGS narrowly trails an in-house GRPO reference on the math splits GRPO was trained for, yet surpasses it out of domain on GPQA for all three models, without any training, reward model, or labeled data.

Variational inference (VI) is a powerful method for principled posterior inference for scientific inverse imaging. VI learns the posterior distribution, often with a flow-based network, which can cheaply generate posterior samples upon optimization, and can flexibly incorporate score-based or classic priors. However, its application to large-scale image reconstruction is severely hindered by the poor scalability of the flow-based networks. In this work, we introduce ShuffleFlow, a scalable VI framework to address this challenge. Our method breaks down the problem into three parts: a pixel-unshuffling-based image coordinate sampler, a neural field as feature encoder, and a conditional normalizing flow (CNF) as posterior estimator. Specifically, our framework partitions an image into a stack of sub-images with pixel-unshuffling and uses a shared CNF to model the joint distribution of the sub-image stack. We condition the CNF on the output of a neural field, which embeds feature vectors corresponding to pixel-unshuffling sample locations to capture spatial structures, and share the flow's latent variable across the channels to model their correlations. We demonstrate our method's effectiveness and efficiency on both linear and nonlinear imaging inverse problems, and show its ability to more rapidly generate a high-sample-count posterior than diffusion samplers.

We introduce the Noise-Tilted Reverse Kernel (NTRK), a reward-guided diffusion sampler that injects reward gradients through the noise term, leaving the pretrained reverse kernel unchanged and requiring only a single sample per step. Reward-guided sampling at inference time has greatly expanded the versatility of pretrained diffusion models. Yet existing methods face a trade-off. Gradient-based guidance shifts the reverse mean, steering generation but pushing intermediate states outside the region that the model was trained on and degrading quality. Search-based methods preserve quality but gain no gradient signal. No prior method achieves both. NTRK resolves this by keeping the reverse mean fixed and biasing the noise term toward high reward. This is enabled by a whitening operator, the central mechanism behind NTRK, which converts reward gradients into noise-compatible perturbations without losing their guiding signal. Across various reward alignment tasks, NTRK outperforms recent state-of-the-art baselines without losing sample quality. Remarkably, on aesthetic generation, NTRK surpasses the reward of the best baseline at 500 NFEs using only 25 NFEs, a 20 times reduction in compute.

This paper develops constrained diffusion models with primal-dual inference (PDI) to sample from optimal distributions of entropy-regularized optimization problems with \emph{average} constraints. We formalize constrained sampling in the Lagrangian dual domain, where the optimal distribution takes the form of a Gibbs distribution indexed by the optimal dual variable. Rather than estimating this dual multiplier before sampling and freezing it throughout generation, PDI jointly infers the optimal primal distribution and its parametrizing dual variable. Each reverse diffusion step denoises using the score field associated with the current multiplier and then updates the multiplier through dual ascent using the estimated constraint violation of the denoised samples. To enable this conditional score field, we train a single dual-conditioned score network over the family of Gibbs distributions induced by the dual variables encountered during inference. We prove that the time average of the dual variables generated along the inference trajectory converges to a neighborhood of the dual optimum and bound the effect of residual dual mismatch on the terminal distribution through schedule-dependent stability factors. We evaluate PDI on constrained sampling from a mixture of Gaussians, wireless resource allocation, and portfolio management.

Diffusion models have achieved impressive empirical success in generative tasks, and their convergence theory is now relatively well understood. Motivated by privacy and scalability, recent decentralized diffusion architectures replace a single global velocity field with multiple local experts and a routing mechanism, yielding a sampling dynamics with stochastic expert switching that falls outside standard diffusion convergence analyses. In this work, We study a decentralized diffusion framework with stochastic velocity fields and ODE-based sampling. We establish a convergence guarantee in Wasserstein-2 distance, showing that the distribution of the $N$-step discretization converges to the analytical solution at rate $\mathcal{O}(N^{-1/2}+\varepsilon)$ in $W_2$, where $\varepsilon$ captures the neural approximation errors. To our knowledge, this is the first $W_2$ convergence result for decentralized diffusion models with an ODE-based sampling scheme.

Latent diffusion is a promising framework for scalable 3D molecular generation, but it requires a latent space that remains smooth, valid, and navigable beyond posterior samples. Existing molecular VAEs, however, are typically learned through reconstruction-based objectives, which do not guarantee such a latent space. We show that this leads to dark areas: regions of latent space that are reachable during diffusion sampling but decode to disconnected or chemically invalid molecules. Unlike in image generation, molecular decoding requires strict structural and chemical precision, so even small latent perturbations can produce catastrophic failures. We therefore propose TopVAE, a topology-optimized VAE that reduces dark areas by making the decoder internalize structural and chemical constraints during training, eliminating the need for test-time chemical correction. TopVAE greatly improves off-posterior robustness, and when paired with a standard DiT, achieves $77\%$ lower FCD-3D on QM9, the highest V&C, $52\%$ lower FCD-3D on GEOM-Drugs, and $1.29{\times}$ more stable and connected molecules on zero-shot scaffold inpainting.

Diffusion models have emerged as state-of-the-art generative models for high-fidelity image synthesis, particularly in their classifier-free guided and classifier-guided forms. However, standard classifier guidance concentrates probability mass around high-density class mean, leading to poor coverage of rare samples in the tails of the class-conditional distributions. Recent work on diffusion-based tail sampling mitigates this by training an additional low-density-seeking classifier with a synthetic-vs-real discriminator, at the cost of additional networks and training. In parallel, a number of samplers and distillation techniques accelerate or refine diffusion sampling, but do not explicitly address long-tail coverage. We propose a purely sampling-time, density-aware extension of classifier-guided conditional diffusion model that targets low-density regions without any additional training. We have applied guidance at noisy images not on predicted noise like most diffusion models. Starting from a pretrained conditional diffusion model and classifier on ImageNet, we modify the guided reverse dynamics by steering trajectories toward low-confidence regions via the modified classifier gradient, and at each time step, we also guide the sampling process toward the predicted real image. 1st guidance helps explore low-probability samples, and 2nd guidance helps to generate samples to be close to the real data manifold. The proposed sampler consistently improves ADM model recall at 64x64 resolution while maintaining a comparable FID, and with a 256x256 ADM model, we showed the results visually with different combinations of both guidance. We also showed that standard ADM classifier guidance, combined with predicted real image guidance, helps generate high perceptual quality samples with a 256x256 ADM model on ImageNet.

Diffusion models provide expressive data-driven priors for Bayesian inverse problems, but many diffusion posterior samplers rely on heuristic guidance approximations that can fail for nonlinear operators and multimodal posteriors. In this work, we develop a stabilized path-space framework for diffusion-based posterior sampling. Starting from a base diffusion process whose terminal marginal represents the prior, we define a likelihood-weighted target measure on trajectories and cast posterior sampling as learning a controlled stochastic process whose path measure matches this target. This formulation connects diffusion posterior sampling to stochastic optimal control while preserving the Bayesian structure needed for uncertainty quantification. We introduce a time reparameterization that makes the path-space control problem well posed by removing the bias induced by the unknown initial value function, without auxiliary training. We then learn the control via a trust-region path-space optimization method with log-variance objectives. The path-space perspective also unifies our learned control approach with existing guidance-based samplers, quantifies the sampling error induced by approximate controls, and yields importance sampling corrections for asymptotically exact posterior expectations. We evaluate the proposed framework on a suite of benchmark inverse problems with analytically characterized or high-quality reference posteriors, enabling principled assessment of sampling accuracy and uncertainty quantification. These experiments provide insight into the behavior of diffusion-based posterior samplers and demonstrate improved accuracy and robustness over leading approaches.

Neural operator surrogates (NO) approximate PDE solutions orders of magnitude faster than numerical solvers, but suffer from spectral bias: high-frequency content is systematically attenuated, limiting reliability where fine-scale structure matters. Sparse sensor measurements of the field are often available too, offering pointwise accuracy without spectral distortion but covering only a small fraction of the domain. We address this by treating NO predictions as auxiliary observations in a diffusion posterior sampling framework. Our method, FreqNO-DPS (https://github.com/niccoloperrone/FreqNO-DPS), combines an unconditional score-based diffusion prior, trained on high-fidelity simulations, with diffusion posterior sampling (DPS) conditioned on sparse observations and guided by a frozen neural operator. Naive integration reintroduces the surrogate's spectral bias; we resolve this with a closed-form, spectrally shaped guidance score that weights the surrogate by its frequency-dependent accuracy and needs no denoiser backpropagation. A distribution-free analysis bounds the approximation error across the frequency-diffusion-time plane and shows the guidance's frequency dependence is preserved regardless of distributional assumptions. On 3D elastic wavefield prediction at 5% and 2% sensor coverage, the method reaches near-zero spectral bias across all bands, where both the surrogate and sensor-only DPS show systematic high-frequency attenuation. Isotropic guidance, the natural baseline, improves pointwise accuracy but carries the bias into the posterior nearly intact, confirming that frequency-dependent calibration is essential, not merely beneficial. The framework needs only paired surrogate/reference data and exploits no problem-specific structure beyond the residual's approximate spectral diagonality, verifiable for new surrogates via the coherence diagnostic we provide.

Bayesian inference provides a principled framework for modeling epistemic uncertainty in neural networks by treating predictions as distributions rather than deterministic values. Meanwhile, diffusion-based models for 3D molecular graph generation operate on fragile geometric structures governed by strict chemical constraints, making inference highly sensitive to uncertainty miscalibration. A largely overlooked issue is that epistemic uncertainty arising from the learned denoiser interacts with the aleatoric uncertainty intentionally injected during reverse diffusion, leading to systematic variance inflation and a mismatch between the true distribution and the simulated distribution. This effect is particularly detrimental for high-precision molecular generation, where even small deviations can violate chemical validity. In this work, we provide a theoretical and empirical analysis of how epistemic uncertainty propagates through diffusion inference and degrades sampling quality. Building on this investigation, we propose UCD (Uncertainty-Calibrated Diffusion), a simple yet effective method that calibrates the reverse diffusion process to account for epistemic uncertainty. Extensive experiments on standard 3D molecular benchmarks demonstrate that UCD consistently improves sampling quality across diverse baseline methods, establishing new state-of-the-art performance for 3D molecular diffusion. The code is available at https://github.com/jiuguaiwf/UCD.

Diffusion models achieve state-of-the-art image synthesis, with their generative trajectories fundamentally exhibiting a spectral bias, resolving low-frequency global structures early and high-frequency fine details later. Conventional stochastic differential equation (SDE) solvers fail to account for this dynamic, naively injecting uniform white noise throughout the entire process and misusing the finite energy budget. In this work, we establish a mathematical framework that reconsiders SDE inference as a targeted, frequency-decoupled energy transfer. Leveraging this framework, we introduce Colored Noise Sampling (CNS), a novel, training-free stochastic solver. Rather than injecting uniform white noise, CNS utilizes a dynamic, timestep- and frequency-dependent schedule that more efficiently allocates injected energy toward structurally unresolved frequency bands. By actively exploiting the model's inherent spectral bias, CNS systematically steers the generated distribution toward the true data manifold. Extensive experiments demonstrate that CNS significantly outperforms standard ODE and SDE baselines as a strictly plug-and-play, inference-time sampler substitution across diverse architectures (SiT, JiT, FLUX). Compared to standard sampling on ImageNet-256, CNS achieves substantial unguided FID reductions, improving from 8.26 to 6.27 on SiT-XL/2, 32.39 to 26.69 on JiT-B/16, and 11.88 to 8.31 on JiT-H/16, while yielding consistent relative FID improvements with Classifier-Free Guidance. Project page is available at https://hadardavidson.github.io/CNS/.

Diffusion posterior sampling conditions diffusion priors on measurements, but data-consistency updates are typically scaled by hand-tuned guidance weights and can destabilize sampling under stiff, operator-dependent curvature. We replace scalar guidance with a per-noise-level damped Gauss--Newton correction computed in diffusion-state coordinates. The correction pulls likelihood gradients back through the denoiser, uses a one-sided curvature model that avoids forward denoiser Jacobians, and applies diffusion-calibrated rank-one damping aligned with the denoiser residual. Each correction is solved with matrix-free GMRES using automatic differentiation, and sampling proceeds with a variance-preserving Langevin transition with a closed-form drift/noise split. On FFHQ and ImageNet across inverse problems, it achieves competitive PSNR/SSIM/LPIPS while running markedly faster than most of the compared baselines; on accelerated MRI reconstruction, it achieves the best PSNR/SSIM among the compared baselines.

Discrete diffusion models have achieved strong empirical performance in text and other symbolic domains, but, especially for uniform-rate models, they often require many steps to generate a single sample. Existing acceleration methods either rely on training additional quantities or suffer from slow mixing. In this work, we propose a novel Gibbs-based corrector for discrete diffusion models, termed Gibbs-Accelerated Discrete Diffusion (GADD). GADD leverages the structure of the concrete score function to construct Gibbs posterior likelihoods directly, without requiring any additional training beyond standard score estimation. We show that GADD achieves an overall sampling complexity of $\mathcal{O}(\mathrm{polylog} (\varepsilon^{-1}))$, yielding the first such rate for diffusion-based samplers for uniform-rate discrete diffusion models. We also conduct numerical experiments demonstrating the practical advantages of GADD across synthetic data, zero-shot text sampling, and zero-shot conditional music generation. These results corroborate the theory and show that GADD consistently improves sample quality and wall-clock efficiency over standard baselines, including vanilla Euler methods and CTMC correctors. Beyond this, our theoretical analysis introduces a novel framework for analyzing predictor-corrector methods in discrete diffusion models, which may be of independent interest. Unlike existing approaches that rely on the Girsanov change-of-measure technique, our method is based on an induction argument that tracks error propagation across predictor iterations while accounting for inaccuracies in the corrector updates.

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.

Discrete diffusion models achieve strong performance in text and image generation, but their inference remains slow and must inherently balance sampling efficiency and sample quality. In this work, we present a systematic study of how the \emph{degree of stochasticity} in Markov transitions governs the sampling tradeoff. We show that highly deterministic transitions converge rapidly but suffer from error accumulation, while more stochastic transitions converge more slowly yet can achieve higher final sample quality. Using an information-theoretic analysis, we identify the underlying mechanism as an error-correcting effect induced by \emph{redundant transitions} that symmetrically exchange mass between states, and show that these transitions can provably contract sampling errors. Motivated by this analysis, we propose \emph{Discrete Churn and Restart Sampling} (DCRS), a novel inference algorithm that injects controlled stochasticity by alternating between forward and reverse diffusion processes. Experiments on synthetic datasets and large-scale benchmarks show that DCRS improves the speed-quality tradeoff in the low number of function evaluations regime. On image datasets, DCRS achieves up to a $10\times$ reduction in sampling steps compared to standard samplers while maintaining competitive sample quality, whereas on language benchmarks, we observe more nuanced behavior depending on the corruption process and sampling procedure.

Generative posterior sampling using diffusion models has emerged as a dominant paradigm for solving inverse problems in imaging, which usually consists of three main components: data consistency (DC) guidance, classifier-free guidance (CFG) and stochasticity. While prior arts have focused on how to develop each or all components, less attention has given to how to schedule them, leading to heuristically fixed or partially adjusted suboptimal schedules. In this work, we argue that the interactions among all three components in terms of scheduling are crucial for significantly improved performance in solving inverse problems in imaging. Our analysis shows that aggressive CFG early in sampling conflict with DC guidance, while stochasticity brings the trajectory back to higher-probability regions. Based on these findings, we propose Triadic Dynamics Aware Posterior Sampling (TriPS), which reformulates posterior sampling as a time-varying control problem and optimizes schedules following a triadic trend of decreasing DC and stochasticity scales alongside increasing CFG scale. TriPS achieves this through two strategies: template-based search over functional priors for reliable baseline schedules, and Group Relative Policy Optimization (GRPO)-based reinforcement learning for more flexible temporal curves. Experiments demonstrate TriPS outperforms state-of-the-art baselines in data fidelity and perceptual realism.

Sampling-based algorithms for robot path planning offer probabilistic completeness and strong empirical convergence properties across environments with diverse obstacle configurations. However, in practice, these methods often require many iterations to obtain high-quality solutions. This paper proposes Convex-Neural RRT*, an enhanced RRT* variant that incorporates neural guidance to predict informative waypoint regions near high-quality paths. Convex candidate regions are extracted from these predictions, enabling the planner to concentrate exploration on geometrically relevant areas while preserving global exploration. The proposed algorithm is evaluated against Neural RRT*, Neural Informed RRT*, classical RRT*, and LTA* across three environment types and 18 benchmark maps. Experimental results show that Convex-Neural RRT* reduces computation time by 30-75% compared to neural-guided variants and up to 88-98% relative to LTA*, while achieving an average path length reduction of approximately 5% compared to classical RRT*, with larger improvements observed in complex environments. The method also maintains an overall success rate above 99% across varying obstacle densities. These findings indicate that convex-guided neural sampling provides an effective balance between computational efficiency and solution quality, supporting its applicability to time-sensitive robotic navigation tasks.

Minority sampling aims to generate low-density instances on a data manifold and is of central importance in applications such as medical diagnosis, anomaly detection, and creative AI. Existing approaches, however, define minority samples relative to generative priors learned from training data, confining rarity to model-specific notions that may poorly reflect real-world semantics. In this work, we propose a world-centric perspective on minority sampling, which defines rarity with respect to real-world priors rather than generator-induced densities. To this end, we introduce JEPA guidance, a diffusion sampling framework guided by a Joint-Embedding Predictive Architecture (JEPA) -- a class of world models that encode broad, semantically rich representations. JEPA guidance steers diffusion trajectories toward low-density regions under the implicit density induced by the JEPA, thereby aligning generated minorities with real-world semantic rarity. To make JEPA guidance computationally practical, we develop principled approximation strategies accompanied by theoretical error bounds, significantly reducing the overhead of guidance computation. Extensive experiments across unconditional, class-conditional, and text-to-image generation demonstrate that JEPA guidance consistently improves the fidelity and semantic validity of minority samples, outperforming generator-centric baselines in capturing real-world notions of rarity. Code is available at https://github.com/soobin-um/jepa-guidance.

Adapting pretrained diffusion models to downstream objectives such as inverse problems often requires expensive test-time guidance or optimization. We propose a principled framework for generating high-quality reward-aligned samples at substantially reduced inference cost. Our approach formulates test-time adaptation as a hierarchical variational model, where control is amortized into a lightweight yet expressive stochastic policy. This formulation naturally supports few-step diffusion sampling: large step sizes enable fast inference, while the learned policy maintains sample quality by providing structured per-step control. The resulting fully amortized sampler achieves a strong quality--speed tradeoff, matching or exceeding recent test-time scaling baselines while requiring significantly less compute. For example, on 4x super-resolution, our method achieves better perceptual quality with more than 5x faster inference compared to the best-performing baseline. We further extend our approach to a semi-amortized regime that combines cheap amortized proposals with limited test-time optimization, achieving state-of-the-art perceptual quality across several challenging inverse problems.

Deep generative models have emerged as state-of-the-art for solving inverse problems, but applying them to inverse problems for PDEs, like electrical impedance tomography (EIT) remains challenging. Because physical domains are naturally discretized as unstructured meshes rather than regular grids, standard convolutional architectures are often inadequate. In this paper, we propose a novel framework that extends diffusion posterior sampling (DPS) to graph-structured data. We develop an unconditional score-based diffusion model directly on a 2D triangular mesh to learn an accurate prior over the physical solution space. Furthermore, we introduce a regularized variant, RDPS, which incorporates explicit regularization terms, such as total variation and generalized Tikhonov, to complement the implicit diffusion prior and mitigate severe ill-posedness. Extensive experiments on synthetic and real 2D EIT datasets demonstrate that RDPS produces stable, physically plausible reconstructions. Our approach generalizes well to out-of-distribution inclusion geometries, is highly robust to measurement noise, and outperforms current state-of-the-art solvers (e.g., GPnP-BM3D, DP-SGS) in reconstruction accuracy and artifact reduction.

Generating stable molecular conformations typically forces a tradeoff between the physical realism of energy-based relaxation and the sampling efficiency of data-driven generative models. While machine learning force fields (MLFFs) can sample stable conformations by relaxing molecular geometries according to physical forces, they require costly ab-initio training data. Conversely, diffusion models (DMs) learn from equilibrium data alone but are dependent on noise schedules and time-step conditioning. In this work, we propose generative pseudo-force fields (GPFFs) to bridge these paradigms by training an MLFF on a quadratic pseudo-potential energy surface relative to reference equilibrium structures. Because no ab-initio calculations are required for the perturbed geometries, non-equilibrium training data can be generated on the fly by perturbing the equilibria with Gaussian noise. We show that GPFFs constitute a time-step-agnostic variant of variance exploding DMs: the score comes from the predicted pseudo-forces but because force magnitudes implicitly encode the noise level, no time-step conditioning is needed. Our GPFF can hence be used as a drop-in replacement in standard diffusion sampling (ancestral, Heun) but also facilitates more efficient, adaptive variants and an MLFF inspired direct denoising scheme. Our proposed sampling algorithms support arbitrary structural priors and geometric constraints. On QM9, GPFF has 100 % validity at 256 neural function evaluations (NFE) and over 50 % at just 6 NFE, outperforming diffusion baselines across all samplers. Combined with custom priors, we showcase the fast and accurate generation process of our method in a molecular editor for a drug design setting, where a molecule is generated in real time.

Data assimilation (DA) addresses the problem of sequentially estimating the state of a dynamical system from noisy and incomplete observations. In this work, we employ a diffusion model as a world model to simulate and predict the system's dynamics. Recently, score-based diffusion models have learned global diffusion priors that effectively model (stochastic) dynamics, revealing strong potential for data assimilation. In this paper, we investigate how information from noisy observations can be incorporated to enable continuous correction and refinement of the predicted system state when using a diffusion prior. Motivated by particle filtering methods, we represent the posterior distribution using a set of particles. After receiving noisy observations, the diffusion model is guided using the observation likelihood to steer the generation process toward observation-consistent states. Nevertheless, such guidance does not guarantee sampling from the true posterior. We therefore employ a Sequential Monte Carlo approach over the diffusion trajectory, viewed as a path measure, to reweight and resample particles, thereby correcting the generation process and ensuring convergence toward the desired posterior distribution. This leads to an unbiased particle filtering method that rigorously fuses observational data with diffusion model simulations.

The Föllmer process is a Brownian motion conditioned to have a pre-specified distribution at time 1. This process can be interpreted as an ``augmented'' time-compressed version of the reverse stochastic differential equation (SDE) corresponding to the denoising diffusion probabilistic model (DDPM). While this fact has been indirectly used to analyze DDPM sampling errors via discretization of the reverse SDE, the connection between direct discretization of the Föllmer process and the DDPM sampler has not yet been fully explored. This paper clarifies this point while surveying relevant results from the literature. We show that discretized Föllmer processes give natural hyper-parameter settings of the DDPM sampler while accommodating a broader class of variance schedules than discretized reverse SDEs. Moreover, this allows us to systematically recover state-of-the-art results on DDPM sampling error bounds, along with slight improvements.

iffusion-based generative models increasingly rely on inference-time guidance, adding a drift term or reweighting mixture of experts, to improve sample quality on task-specific objectives. However, most existing techniques require repeated score or gradient evaluations, introducing bias, high computational overhead, or both. We introduce \texttt{URGE}, Unbiased Resampling via Girsanov Estimation, a derivative-free inference-time scaling algorithm that performs path-wise importance reweighting via a Girsanov change of measure. Instead of computing gradient-based particle weights in previous work, \texttt{URGE} attaches a simple multiplicative weight to each simulated trajectory and periodically resamples. No score, no Hessian, and no PDE evaluation is required. We establish an equivalence between path-wise and particle-wise SMC: the Girsanov path weight admits a backward conditional expectation that recovers the previous particle-level weights, guaranteeing that both schemes produce the same unbiased terminal law. Empirically, \texttt{URGE} outperforms existing inference-time guidance baselines on synthetic tests and diffusion-model benchmarks, achieving better generation quality, while being significantly simpler to implement and fully gradient-free.

We develop a unified theoretical framework for data-free one-step sampling from unnormalized target distributions based on Wasserstein gradient flows. For a broad class of standard f-divergence objectives, we show that the induced velocity field admits the universal form $\mathbf{V}(x)=w(r(x))\,β(x)$, where $β(x)=\nabla \log (p(x)/q(x))$ is shared across objectives and $w$ is determined solely by the choice of divergence. This decomposition shows that standard f-divergence drifts share the same asymptotic target distribution $p$ and differ primarily in how they redistribute transient repair effort across under-covered regions. To formalize this distinction, we derive a one-step regional-response theory for a soft under-coverage functional and obtain a compression--elasticity identity that links divergence choice to the geometry of mass transport into under-covered regions. We further extend the framework beyond the f-divergence family to the Log-Variance (LV) divergence, analyze how the reference distribution alters the resulting drift structure, and motivate a practical LV-inspired surrogate for data-free training. Based on this theory, we instantiate the framework with a KDE-based implementation and describe a complementary normalizing-flow route, enabling one-step inference after training. Experiments on multimodal Gaussian-mixture benchmarks are consistent with the theoretical predictions and demonstrate effective one-step sampling on these targets.

Flow and diffusion models achieve high-fidelity, high-resolution image synthesis, but often require many function evaluations (NFEs) at sampling time. Existing acceleration methods either require additional training through distillation or rely on training-free high-order solvers, and both can degrade sample quality at low NFE budgets. We propose CAB (Corrected Adams-Bashforth), a training-free sampler that accelerates both flow and diffusion models. CAB first transforms the sampling dynamics to a common rectified coordinate system, and then applies a multistep Adams-Bashforth predictor augmented with a simple correction term based on past velocity evaluations and therefore incurs no additional NFEs. The resulting method is simple, has the same algorithmic form across model classes, and has at least third-order local truncation error and second-order global error. Experiments on pretrained flow and diffusion models, including class-conditional and large-scale text-to-image benchmarks, show that CAB improves quality-NFE trade-offs in the low-step regime of 6-20 NFEs. It also remains competitive with strong training-free samplers at higher step counts across most tested models. The official implementation is available at https://github.com/Anuska-Roy/CAB.

Obtaining stable diffusion-based samplers in high- and infinite-dimensional settings is challenging because errors can accumulate across high-frequency coordinates and make the dynamics unstable under refinement of the finite-dimensional approximation of the underlying function-space problem. Discretization is a typical source of such errors, and preconditioning with a suitable spectral decay is one way to control their accumulation. In this paper, we study this problem for preconditioned annealed Langevin dynamics (ALD) applied to Gaussian mixtures. We first show that Euler-Maruyama (EM) discretization, by treating the stiff linear part of the annealed score with a forward Euler step, imposes a stability constraint coupling the preconditioner with the annealed covariance scale. Together with the conditions ensuring dimension-uniform control of the annealed dynamics, this constraint forces the initial smoothed law to remain uniformly close to the target across dimensions. We then consider an exponential-integrator scheme that integrates the stiff linear part of the annealed score exactly. Under explicit spectral summability conditions coupling the smoothing covariance, the component covariance spectra, and the preconditioner, we prove a dimension-uniform Kullback-Leibler (KL) bound for this scheme. This bound can be made arbitrarily small, uniformly in dimension, by allowing enough time for annealing and then refining the time mesh accordingly. Importantly, these conditions allow regimes in which the KL divergence between the target and the initial smoothed law diverges with dimension, showing that the restrictions imposed by EM are scheme-dependent rather than intrinsic to ALD.

Stipple patterns, point sets whose local density tracks a target image, are traditionally produced by per-density iterative optimizers, which are slow, non-differentiable, and must be re-run from scratch for each new target. Learned alternatives have so far addressed only unconditional point generation; capacity-constrained, image-conditioned stippling has remained out of reach. We present the first diffusion-based sampler that simultaneously satisfies a learned local point-distribution prior and a continuous, image-defined capacity constraint at inference. The method is a ControlNet branch built on top of an optimal-transport-grid point-set diffusion baseline, conditioned on the target density map and a high-resolution image. Two design choices make the combination tractable: training and inference are restricted to the late-stage denoising regime, initialized from a density-weighted rejection sample, and the standard zero-convolution injection is replaced with a sigmoid-gated 1x1 projection that preserves the base model's blue-noise structure under hard density signals. A single trained checkpoint accepts arbitrary target densities at inference, generalizes to point budgets that were not seen during training, and produces stipples in time nearly independent of the output point count. On the Icons-50 benchmark, our learned sampler reaches parity with per-density-optimized baselines on every reported metric while remaining differentiable end-to-end.

Extreme precipitation causes severe societal and economic damage, and weather control has long been discussed as a potential mitigation strategy. However, to the best of our knowledge, perturbation-based interventions for weather control using data-driven weather forecasting models have not yet been explored. While adversarial attacks also generate perturbations that alter forecasts, they aim to exploit model artifacts and do not account for physical plausibility. In this paper, we propose a gradient-based guidance framework for precipitation-reduction interventions through diffusion sampling in diffusion-based weather forecasting models. Instead of directly perturbing atmospheric states, our method steers the diffusion sampling trajectory, enabling precipitation reduction while maintaining consistency with the atmospheric distribution. To assess physical plausibility, we evaluate from three perspectives: (i) vertical and variable-wise perturbation profiles, (ii) latent-space trajectory deviation, and (iii) cross-model transferability. Experiments on extreme precipitation events from WeatherBench2 demonstrate that our method achieves effective precipitation reduction while yielding more physically plausible interventions than adversarial perturbations.

Flow Language Models (FLMs) are a recently introduced class of language models which adapt continuous flow matching for one-hot encoded token sequences. Their denoisers have a special structure absent from generic continuous diffusion models: each block of the denoising mean is a posterior marginal distribution over the clean token at that position. Standard DDPM-style samplers collapse these marginals to a single conditional-mean endpoint and bridge toward this simplex-valued point, which is generally not a valid one-hot sequence. We argue that the natural sampler for an FLM is instead posterior-predictive. At each reverse step, we sample a clean one-hot endpoint from the factorized posterior defined by the FLM token marginals, and then sample the next continuous state from the analytic Ornstein--Uhlenbeck bridge conditioned on that endpoint. The method is training-free, uses the same model evaluations as standard sampling, and gives a principled interface for token-level decoding controls such as temperature scaling and nucleus truncation. We show that, under exact posterior marginals, the endpoint approximation error is exactly the conditional multi-information among token positions. The induced one-step bridge kernel preserves all token-wise posterior-predictive marginals and loses only the residual cross-position dependence. Finally, we prove a Girsanov path-space comparison showing that the marginal-conditioned bridge has a no-larger denoising-error term than the frozen conditional-mean bridge, with strict improvement whenever intermediate coordinate-wise bridge observations reveal additional information about the clean token. Experiments with FLMs show that the sampler improves the quality--diversity tradeoff. Code is available at: github.com/imbirik/mcb.

We present a covariance-aware sampler that improves the quality of pixel-space Diffusion Model (DM) sampling in the few-step regime. We hypothesize that in the few-step regime samplers fail because they rely solely on the predicted mean of the reverse distribution, while our solution explicitly models the reverse-process covariance. Our method combines Tweedie's formula to estimate the covariance with an efficient, structured Fourier-space decomposition of the covariance matrix. Implemented as an extension of DDIM, our method requires only a minimal overhead: one extra Jacobian-Vector Product (JVP) per step. We demonstrate that for pixel-based DMs, our method consistently produces superior samples compared to state-of-the-art second order samplers (Heun, DPM-Solver++) and the recent aDDIM sampler, at an identical number of function evaluations (NFE).

Diffusion-based posterior sampling (PS) is a leading framework for imaging inverse problems, combining learned priors with measurement constraints. Yet, its standard formulations rely on instantaneous data-consistent estimates, which induce temporal variability in the reverse dynamics. We reinterpret PS from a dynamical perspective, showing that the standard PS update corresponds to a first-order discretization of the diffusion dynamics plus a residual correction capturing the mismatch between the denoised prediction and the data-consistent estimate. A second-order discretization, however, naturally introduces a temporal correction based on the variation of consecutive estimates. Building on this, we propose LAMP, combining the second-order update with the residual correction characterizing a PS technique. LAMP thus inherits a lagged temporal correction, and it can be implemented as a modular plug-in over the PS backbone. We show that LAMP preserves the structure of a posterior sampler, and we perform a one-step risk analysis to characterize when LAMP improves the reverse transition via a bias-variance trade-off. Experiments across multiple imaging tasks demonstrate consistent improvements over strong baselines such as DiffPIR and DDRM, without increasing the number of denoising evaluations.

Diffusion models generate samples by iteratively denoising a Gaussian prior, traversing a sequence of noise levels that, in every published sampler, decreases monotonically. Six years of intensive work has refined nearly every aspect of this recipe, including the corruption operator, the training objective, the schedule shape, the architecture, and the ODE solver. Yet the assumption of monotonicity itself has never been systematically tested. Here we ask whether monotonic sampling is load-bearing or merely conventional. We design four families of structured nonmonotonic schedules and apply them to three architecturally distinct generative models, DDPM, EDM, and Flow Matching, across NFE budgets ranging from 10 to 200 function evaluations, plus a 42-cell hyperparameter ablation, on CIFAR-10. Across all 90 tested configurations, no tested nonmonotonic schedule improves on the monotonic baseline. The magnitude of the penalty, however, spans nearly three orders of magnitude: persistent and substantial in DDPM, intermediate in Flow Matching, and indistinguishable from zero in EDM. We show that this variation is not noise but a structural property of each trained denoiser, and we formalize it as the Schedule Sensitivity Coefficient, a cheap, architecture-agnostic diagnostic that provides evidence of non-convergence to the Bayes-optimal denoiser at the critical noise level. Our findings justify the field's tacit reliance on monotonic schedules and supply a new probe of diffusion model quality complementary to sample-quality metrics such as Frechet Inception Distance.