Score-Based Generative Modeling

Overview

Score-based generative modeling learns the gradient of a data distribution’s log density, often at multiple noise levels using denoising score matching. Generation then follows learned scores through reverse-time stochastic differential equations, probability-flow ordinary differential equations, or Langevin correctors; extensions handle manifolds, discrete data, and scientific inverse problems. Methods are evaluated on image-generation benchmarks and tasks such as MRI reconstruction, simulation-based inference, and data assimilation, where fidelity, calibration, and sampling cost all matter. A central challenge is connecting score-estimation accuracy to reliable samples: low-noise errors, discretization, initialization, and data geometry can all affect results, while stronger smoothing may reduce memorization but alter fidelity and diversity.

Latest papers

115 papers16 papers in the last four weeks, up 220% on the four weeks before. 0.1% of all new papers.

Mar 20, 2026

Adapting a Pre-trained Single-Cell Foundation Model to Spatial Gene Expression Generation from Histology Images

Spatial transcriptomics (ST) enables spot-level in situ expression profiling, but its high cost and limited throughput motivate predicting expression directly from HE-stained histology. Recent advances explore using score- or flow-based generative models to estimate the conditional distribution of gene expression from histology, offering a flexible alternative to deterministic regression approaches. However, most existing generative approaches omit explicit modeling of gene-gene dependencies, undermining biological coherence. Single-cell foundation models (sc-FMs), pre-trained across diverse cell populations, capture these critical gene relationships that histology alone cannot reveal. Yet, applying expression-only sc-FMs to histology-conditioned expression modeling is nontrivial due to the absence of a visual pathway, a mismatch between their pre-training and conditional ST objectives, and the scarcity of mixed-cell ST supervision. To address these challenges, we propose HINGE (HIstology-coNditioned GEneration), which retrofits a pre-trained sc-FM into a conditional expression generator while mostly preserving its learned gene relationships. We achieve this by introducing SoftAdaLN, a lightweight, identity-initialized modulation that injects layer-wise visual context into the backbone, coupled with an expression-space masked diffusion objective and a warm-start curriculum to ensure objective alignment and training stability. Evaluated on three ST datasets, ours outperforms state-of-the-art baselines on mean Pearson correlation and yields more accurate spatial marker expression patterns and higher pairwise co-expression consistency, establishing a practical route to adapt pre-trained sc-FMs for histology-conditioned spatial expression generation.
Mar 11, 2026

On the Robustness of Langevin Dynamics to Score Function Error

We consider the robustness of score-based generative modeling to errors in the estimate of the score function. In particular, we show that Langevin dynamics is not robust to the L2L^2 errors (more generally LpL^p errors) in the estimate of the score function. It is well-established that with small L2L^2 errors in the estimate of the score function, diffusion models can sample faithfully from the target distribution under fairly mild regularity assumptions in a polynomial time horizon. In contrast, our work shows that even for simple distributions in high dimensions, Langevin dynamics run for any polynomial time horizon will produce a distribution far from the target distribution in Total Variation (TV) distance, even when the L2L^2 error (more generally LpL^p) of the estimate of the score function is arbitrarily small. Considering such an error in the estimate of the score function is unavoidable in practice when learning the score function from data, our results provide further justification for diffusion models over Langevin dynamics and serve to caution against the use of Langevin dynamics with estimated scores.
Mar 10, 2026

Taming Score-Based Denoisers in ADMM: A Convergent Plug-and-Play Framework

While score-based generative models have emerged as powerful priors for solving inverse problems, directly integrating them into optimization algorithms such as ADMM remains nontrivial. Two central challenges arise: i) the mismatch between the noisy data manifolds used to train the score functions and the geometry of ADMM iterates, especially due to the influence of dual variables, and ii) the lack of convergence understanding when ADMM is equipped with score-based denoisers. To address the manifold mismatch issue, we propose ADMM plug-and-play (ADMM-PnP) with the AC-DC denoiser, a new framework that embeds a three-stage denoiser into ADMM: (1) auto-correction (AC) via additive Gaussian noise, (2) directional correction (DC) using conditional Langevin dynamics, and (3) score-based denoising. In terms of convergence, we establish two results: first, under proper denoiser parameters, each ADMM iteration is a weakly nonexpansive operator, ensuring high-probability fixed-point ball convergence\textit{ball convergence} using a constant step size; second, under more relaxed conditions, the AC-DC denoiser is a bounded denoiser, which leads to convergence under an adaptive step size schedule. Experiments on a range of inverse problems demonstrate that our method consistently improves solution quality over a variety of baselines.
Mar 8, 2026

A Unified View of Score-Based and Drifting Models

Drifting models train one-step generators by optimizing a kernel-induced mean-shift discrepancy between the data and model distributions, with Laplace kernels used by default in practice. At each point, this discrepancy compares the kernel-weighted displacement toward nearby data samples with the corresponding displacement toward nearby model samples, thereby defining a transport direction for generated samples. In this paper, we show that drifting is more closely connected to score-based generative modeling than it may first appear, establishing a precise link to the score-matching principle underlying diffusion models. For Gaussian kernels, the population mean-shift field exactly equals the difference between the scores (i.e., the gradient-log-densities) of the Gaussian-smoothed data and model distributions. This identity follows from Tweedie's formula, which links the score of a Gaussian-smoothed density to its conditional mean, and implies that Gaussian-kernel drifting is exactly a score-matching objective on smoothed distributions. More generally, we derive an exact decomposition for radial kernels in which mean shift equals a score-based field plus a residual term. For the practical Laplace kernel, we further show theoretically and empirically that this residual is negligible in high dimension, implying that the transport field used in practice is nearly score-based. Our results reveal a structural connection to diffusion models: both methods use score-mismatch transport directions, but drifting realizes the score nonparametrically through kernel-based estimates, whereas diffusion models learn it parametrically with neural networks.
Mar 6, 2026

3D CBCT Artefact Removal Using Perpendicular Score-Based Diffusion Models

Cone-beam computed tomography (CBCT) is a widely used 3D imaging technique in dentistry, offering high-resolution images while minimising radiation exposure for patients. However, CBCT is highly susceptible to artefacts arising from high-density objects such as dental implants, which can compromise image quality and diagnostic accuracy. To reduce artefacts, implant inpainting in the sequence of projections plays a crucial role in many artefact reduction approaches. Recently, diffusion models have achieved state-of-the-art results in image generation and have widely been applied to image inpainting tasks. However, to our knowledge, existing diffusion-based methods for implant inpainting operate on independent 2D projections. This approach neglects the correlations among individual projections, resulting in inconsistencies in the reconstructed images. To address this, we propose a 3D dental implant inpainting approach based on perpendicular score-based diffusion models, each trained in two different planes and operating in the projection domain. The 3D distribution of the projection series is modelled by combining the two 2D score-based diffusion models in the sampling scheme. Our results demonstrate the method's effectiveness in producing high-quality, artefact-reduced 3D CBCT images, making it a promising solution for improving clinical imaging.
Mar 5, 2026

Score-Guided Proximal Projection: A Unified Geometric Framework for Rectified Flow Editing

Rectified Flow (RF) models achieve state-of-the-art generation quality, yet controlling them for precise tasks -- such as semantic editing or blind image recovery -- remains a challenge. Current approaches bifurcate into inversion-based guidance, which suffers from "geometric locking" by rigidly adhering to the source trajectory, and posterior sampling approximations (e.g., DPS), which are computationally expensive and unstable. In this work, we propose Score-Guided Proximal Projection (SGPP), a unified framework that bridges the gap between deterministic optimization and stochastic sampling. We reformulate the recovery task as a proximal optimization problem, defining an energy landscape that balances fidelity to the input with realism from the pre-trained score field. We theoretically prove that this objective induces a normal contraction property, geometrically guaranteeing that out-of-distribution inputs are snapped onto the data manifold, and it effectively reaches the posterior mode constrained to the manifold. Crucially, we demonstrate that SGPP generalizes state-of-the-art editing methods: RF-inversion is effectively a limiting case of our framework. By relaxing the proximal variance, SGPP enables "soft guidance," offering a continuous, training-free trade-off between strict identity preservation and generative freedom.
Mar 4, 2026

Generalization Properties of Score-matching Diffusion Models for Intrinsically Low-dimensional Data

Despite the remarkable empirical success of score-based diffusion models, their statistical guarantees remain underdeveloped. Existing analyses often provide pessimistic convergence rates that do not reflect the intrinsic low-dimensional structure common in real data, such as that arising in natural images. In this work, we study the statistical convergence of score-based diffusion models for learning an unknown distribution μμ from finitely many samples. Under mild regularity conditions on the forward diffusion process and the data distribution, we derive finite-sample error bounds on the learned generative distribution, measured in the Wasserstein-pp distance. Unlike prior results, our guarantees hold for all p≥1p \ge 1 and require only a finite-moment assumption on μμ, without compact-support, manifold, or smooth-density conditions. Specifically, given nn i.i.d.\ samples from μμ with finite qq-th moment and appropriately chosen network architectures, hyperparameters, and discretization schemes, we show that the expected Wasserstein-pp error between the learned distribution μ^\hatμ and μμ scales as E Wp(μ^,μ)=O~ ⁣(n−1/dp,q∗(μ)),\mathbb{E}\, \mathbb{W}_p(\hatμ,μ) = \widetilde{O}\!\left(n^{-1 / d^\ast_{p,q}(μ)}\right), where dp,q∗(μ)d^\ast_{p,q}(μ) is the (p,q)(p,q)-Wasserstein dimension of μμ. Our results demonstrate that diffusion models naturally adapt to the intrinsic geometry of data and mitigate the curse of dimensionality, since the convergence rate depends on dp,q∗(μ)d^\ast_{p,q}(μ) rather than the ambient dimension. Moreover, our theory conceptually bridges the analysis of diffusion models with that of GANs and the sharp minimax rates established in optimal transport. The proposed (p,q)(p,q)-Wasserstein dimension also extends the notion of classical Wasserstein dimension to distributions with unbounded support, which may be of independent theoretical interest.
Mar 2, 2026

Manifold Aware Denoising Score Matching (MAD)

A major focus in designing methods for learning distributions defined on manifolds is to alleviate the need to implicitly learn the manifold so that learning can concentrate on the data distribution within the manifold. However, accomplishing this often leads to compute-intensive solutions. In this work, we propose a simple modification to denoising score-matching in the ambient space to implicitly account for the manifold, thereby reducing the burden of learning the manifold while maintaining computational efficiency. Specifically, we propose a simple decomposition of the score function into a known component sbases^{base} and a remainder component s−sbases-s^{base} (the learning target), with the former implicitly including information on where the data manifold resides. We derive known components sbases^{base} in analytical form for several important cases, including distributions over rotation matrices and discrete distributions, and use them to demonstrate the utility of this approach in those cases.
Feb 28, 2026

Generalizing Score-based generative models for Heavy-tailed Distributions

Score-based generative models (SGMs) have achieved remarkable empirical success, motivating their application to a broad range of data distributions. However, extending them to heavy-tailed targets remains a largely open problem. Although dedicated models for heavy-tailed distributions have been proposed, their generative fidelity remains unclear and they lack solid theoretical foundations, leaving important questions open in this regime. In this paper, we address this gap through two theoretical contributions. First, we show that combining early stopping with a suitable initialization is sufficient to extend the diffusion framework to any target distribution; in particular, we establish the well-posedness of the backward process and prove convergence of the approximated diffusion in KL divergence. Second, we derive novel theoretical guarantees for generation with normalizing flows, obtaining convergence results that hold under mild conditions on the flow family and without any assumption on the tail behavior of the target distribution. Building on these results, we propose a unified generative framework for heavy-tailed distributions: a normalizing flow is first trained to capture the tail behavior and is then used as an initialization prior for an SGM, which refines the samples by recovering fine-grained structural details. This design leverages the complementary strengths of the two model classes within a theoretically principled pipeline, overcoming the limitations of existing approaches.
Feb 18, 2026

Quantifying Error Propagation and Model Collapse in Diffusion Models

Machine learning models are increasingly trained or fine-tuned on synthetic data. Recursively training on such data has been observed to significantly degrade performance in a wide range of tasks, often characterized by a progressive drift away from the target distribution. In this work, we theoretically analyze this phenomenon in the setting of score-based diffusion models. For a realistic pipeline where each training round uses a combination of synthetic data and fresh samples from the target distribution, we obtain upper and lower bounds on the accumulated divergence between the generated and target distributions. Notably, to the best of our knowledge, this is the first lower bound on the divergence between the learned and target distributions, even for standard diffusion models. Our results allow us to characterize different regimes of drift, depending on the score estimation error and the proportion of fresh data used in each generation. In a certain regime, the accumulated divergence after several retraining rounds can be expressed as a discounted sum of score estimation errors made at each generation. We also provide empirical results on synthetic data and images to illustrate the theory.
Feb 3, 2026

Score-based diffusion models for severely ill-posed problems in diffuse optical tomography

Score-based diffusion models are a recently developed framework for posterior sampling in Bayesian inverse problems, enabling high-quality reconstructions in inverse problems by leveraging expressive prior distributions learned from empirical data. Despite their strong empirical performance and growing interest within the machine learning community, their behaviour in realistic, severely ill-posed inverse problems with experimental measurement data remains under-explored. Diffuse optical tomography (DOT) is an inverse boundary value problem that uses boundary measurements of near-infrared light to recover spatially varying absorption and scattering parameters in biological tissue. The problem is highly ill-posed and particularly sensitive to both measurement noise and modelling errors. We introduce a regularization strategy by constructing a mixed score consisting of a learned component and a model-based component. We show that the resulting mixed score approximates the score of a corresponding mixture distribution locally and in the small diffusion-time regime, providing a theoretical justification for the approach. We compare four approaches for difference imaging in DOT: a classical model-based method, an approximate score-based diffusion method (DPS), an exact posterior sampling method (UCoS) and a novel, regularized version of UCoS. We show that both the model-based approach and approximate diffusion-based sampling degrade significantly in the presence of limited-view geometry and real experimental data, whereas UCoS yields more accurate reconstructions.
Jan 27, 2026

Smoothing the Score Function to Enhance Generalization in Diffusion Models

Diffusion models achieve remarkable generation quality, yet face a fundamental challenge known as memorization, where generated samples can replicate training samples exactly. We develop a theoretical framework to explain this phenomenon by showing that the empirical score function (the score function corresponding to the empirical distribution) is a weighted sum of the score functions of Gaussian distributions, in which the weights are sharp softmax functions. This structure causes individual training samples to dominate the score function, resulting in sampling collapse. In practice, approximating the empirical score function with a neural network can partially alleviate this issue and improve generalization. Our theoretical framework explains why: In training, the neural network learns a smoother approximation of the weighted sum, allowing the sampling process to be influenced by local manifolds rather than single points. Leveraging this insight, we propose two novel methods to further enhance generalization: (1) Noise Unconditioning enables each training sample to adaptively determine its score function weight to increase the effect of more training samples, thereby preventing single-point dominance and mitigating collapse. (2) Temperature Smoothing introduces an explicit parameter to control the smoothness. By increasing the temperature in the softmax weights, we naturally reduce the dominance of any single training sample and mitigate memorization. Experiments across multiple datasets validate our theoretical analysis and demonstrate the effectiveness of the proposed methods in improving generalization while maintaining high generation quality.
Dec 30, 2025

Fast Score-Based Sampling via Log-Concave Reductions

Sampling based on score diffusions has led to striking empirical results, and has attracted considerable attention from various research communities. It depends on availability of (approximate) Stein score functions for various levels of additive noise. We show how in some generality, the availability of scores allows the general problem to be ``reduced'' to sampling from an adaptively constructed sequence of KK strongly log-concave (SLC) sub-problems. The reduction is simple, constructive and algorithm-independent, so that any SLC sampler can be used as a subroutine. Various bounds on score-based sampling complexity follow directly: for instance, high-accuracy SLC samplers yield O~(Kdpolylog⁡(1/ε))\tilde{\mathcal{O}}(K \sqrt{d} \operatorname{polylog}(1/\varepsilon)) guarantees for accuracy ε\varepsilon in dimension dd, where randomized midpoint SLC schemes yield O~(Kd1/3poly⁡(1/ε))\tilde{\mathcal{O}}(K d^{1/3} \operatorname{poly}(1/\varepsilon)) guarantees. When the original distribution itself is SLC, we prove that K≤1+log⁡2(κ)K \leq 1 + \log_2(κ), thereby obtaining the first efficient procedure with logarithmic dependence on condition number κκ; for general distributions, the quantity KK depends on the geometry of score Hessian across the trajectory. Our analysis is direct and simple, involving techniques and insights complementary to those in standard analyses of discretized diffusions.
Dec 23, 2025

Control Variate Score Matching for Diffusion Models

Sampling from unnormalized probability densities is a pervasive challenge across the computational and physical sciences. Diffusion models provide a powerful generative framework for this task, but their success relies on accurately estimating the score of the perturbed target distribution. Current approaches face a dichotomy between two standard estimation methods: the Denoising Score Identity (DSI) requires data samples and exhibits high variance at low noise levels, whereas the Target Score Identity (TSI) relies on the energy function and suffers from diverging variance at high noise levels. In this work, we reconcile both approaches by introducing the Control Variate Score Identity (CVSI), an unbiased estimator with an analytically optimal, state- and time-dependent control coefficient that theoretically minimizes variance over the entire diffusion process. CVSI serves as a robust plug-in estimator that significantly enhances performance and efficiency in data-free sampler learning and training-free diffusion sampling. These gains scale to complex, high-dimensional energy-based models.
Dec 22, 2025

Diffusion Models in Simulation-Based Inference: A Tutorial Review

Diffusion models have recently emerged as powerful learners for simulation-based inference (SBI), enabling fast and accurate estimation of latent parameters from simulated and real data. Their score-based formulation offers a flexible way to learn conditional or joint distributions over parameters and observations, thereby providing a versatile solution to various modeling problems. In this tutorial review, we synthesize recent developments on diffusion models for SBI, covering design choices for training, inference, and evaluation. We highlight opportunities created by various concepts such as guidance, score composition, flow matching, consistency models, and joint modeling. Furthermore, we discuss how efficiency and statistical accuracy are affected by noise schedules, parameterizations, and samplers. Finally, we illustrate these concepts with case studies across parameter dimensionalities, simulation budgets, and model types, and outline open questions for future research.
Dec 7, 2025

Latent Nonlinear Denoising Score Matching for Enhanced Learning of Structured Distributions

Score-based generative models commonly employ linear forward diffusions with Gaussian reference distributions, limiting their ability to directly incorporate structural information into the noising dynamics. We introduce latent nonlinear denoising score matching (LNDSM), which combines nonlinear, structure-informed latent diffusions with the variational autoencoder (VAE) training framework. In our construction, the forward diffusion is designed to admit a prescribed reference distribution, such as a Gaussian mixture model, that reflects qualitative features of the latent data distribution. We derive a computable approximation to a cross-entropy upper bound in the VAE objective using Euler-Maruyama discretization and the resulting Gaussian conditional transitions. To stabilize training, we remove two zero-mean control variates whose variances become large for small time steps. The resulting objective enables joint training of the encoder, decoder, and latent score network. Numerical experiments on benchmark image datasets demonstrate the effectiveness of LNDSM in learning structured distributions, outperforming conventional latent score-based generative modeling in sample quality and mode balance across several settings, while achieving improved training efficiency. These results highlight the potential of nonlinear, structure-informed latent diffusions for generative modeling.
Nov 8, 2025

A PDE Perspective on Generative Diffusion Models

Score-based diffusion models have emerged as a powerful class of generative methods, with successful applications across diverse domains. Despite their empirical success, their mathematical foundations remain only partially understood, particularly regarding the stability and consistency of the stochastic and partial differential equations underlying their dynamics. In this work, we develop a partial differential equation (PDE) framework for score-based diffusion processes associated with the heat flow of a compactly supported data measure. After establishing weak well-posedness on positive-time intervals, we derive a sharp one-sided divergence bound for the score and use it to obtain sharp uniform LpL^p-stability estimates for the generative Fokker--Planck equation. This bound is the Euclidean form of the Li--Yau differential inequality. Through entropy stability methods, we prove that the generated laws converge in the 22-Wasserstein distance at rate t\sqrt t as t→0+t\to0^+ to a probability measure supported on the data support. This holds for both deterministic and stochastic generation, for positive terminal densities with finite absolute entropy and second moment. In the deterministic case, almost every trajectory converges to a point of the data support; for empirical data, we further obtain a trajectory-wise square-root rate. These results clarify how exact-score dynamics concentrate on the data support without necessarily recovering the data distribution. An explicitly solvable case identifies the limiting weights and their dependence on Gaussian initialization, while a relative-entropy estimate quantifies the effect of score approximation. Together, these findings connect the stability and concentration mechanisms with score learning and early stopping, providing a mathematical perspective on the balance between imitation fidelity and generative diversity.
Jun 23, 2025

Local Learning Rules for Out-of-Equilibrium Physical Generative Models

We show that the out-of-equilibrium driving protocol of score-based generative models (SGMs) can be learned via local learning rules. The gradient with respect to the parameters of the driving protocol is computed directly from force measurements or from observed system dynamics. As a demonstration, we implement an SGM in a network of driven, nonlinear, overdamped oscillators coupled to a thermal bath. We first apply it to the problem of sampling from a mixture of two Gaussians in 2D. Finally, we train an oscillator network on the MNIST dataset to generate images of handwritten digits 0 and 1.
Jun 13, 2025

The Effect of Stochasticity in Score-Based Diffusion Sampling: a KL Divergence Analysis

Sampling in score-based diffusion models can be performed by solving either a reverse-time stochastic differential equation (SDE) parameterized by an arbitrary stochasticity function or a probability flow ODE, corresponding to setting this stochasticity function to zero. In this work, we investigate the effect of this stochasticity on the generation process through the evolution of Kullback-Leibler (KL) divergences, obtaining general KL divergence bounds and a novel analysis of the impact of the time-profile of the score error on model performance. For exact score functions, stochasticity has a contractive effect, decreasing KL divergence along the sampling trajectory. For approximate scores, however, a trade-off arises between correcting accumulated errors and amplifying current score errors, meaning stochasticity can either improve or degrade generation performance. Theoretical considerations indicate that the gain from stochasticity depends on the time-localization of the trained model error. We test this in experiments on both toy and benchmark data sets, also comparing the KL divergence evolution with the obtained bounds. We also present a fully analytical example, where all the relevant quantities can be computed, and the optimal stochasticity function can be characterized via an optimal control analysis.
Jun 11, 2025

ScoreMix: Synthetic Data Generation by Score Composition in Diffusion Models Improves Recognition

Synthetic data generation is increasingly used in machine learning for training and data augmentation. Yet, current strategies often rely on external foundation models or datasets, whose usage is restricted in many scenarios due to policy or legal constraints. We propose ScoreMix, a self-contained synthetic generation method to produce hard synthetic samples for recognition tasks by leveraging the score compositionality of diffusion models. The approach mixes class-conditioned scores along reverse diffusion trajectories, yielding domain-specific data augmentation without external resources. We systematically study class-selection strategies and find that mixing classes distant in the discriminator's embedding space yields larger gains, providing up to 3% additional average improvement, compared to selection based on proximity. Interestingly, we observe that condition and embedding spaces are largely uncorrelated under standard alignment metrics, and the generator's condition space has a negligible effect on downstream performance. Across 8 public face recognition benchmarks, ScoreMix improves accuracy by up to 7 percentage points, without hyperparameter search, highlighting both robustness and practicality. Our method provides a simple yet effective way to maximize discriminator performance using only the available dataset, without reliance on third-party resources. Paper website: https://parsa-ra.github.io/scoremix/.
May 19, 2025

Score-Based Training for Energy-Based TTS Models

Noise contrastive estimation (NCE) is a popular method for training energy-based models (EBM) with intractable normalisation terms. The key idea of NCE is to learn by comparing unnormalised log-likelihoods of the reference and noisy samples, thus avoiding explicitly computing normalisation terms. However, NCE critically relies on the quality of noisy samples. Recently, sliced score matching (SSM) has been popularised by closely related diffusion models (DM). Unlike NCE, SSM learns a gradient of log-likelihood, or score, by learning distribution of its projections on randomly chosen directions. However, both NCE and SSM disregard the form of log-likelihood function, which is problematic given that EBMs and DMs make use of first-order optimisation during inference. This paper proposes a new criterion that learns scores more suitable for first-order schemes. Experiments contrasts these approaches for training EBMs.
May 7, 2025

Localized Diffusion Models

Diffusion models are state-of-the-art tools for various generative tasks. Yet training these models involves estimating high-dimensional score functions, a task that in principle suffers from the curse of dimensionality. It is therefore important to understand how low-dimensional structure in the target distribution can be exploited in these models. Here we consider locality structure, which describes certain sparse conditional dependencies among the target random variables. Given some locality structure, the score function is effectively low-dimensional, so that it can be estimated by a localized neural network with significantly reduced sample complexity. This observation motivates the localized diffusion model, where a localized score matching loss is used to train the score function within a localized hypothesis space. We prove that such localization enables diffusion models to circumvent the curse of dimensionality with dimension-independent error bounds, at the price of additional localization error. Under realistic sample size scaling, we then show both theoretically and numerically that a moderate localization radius can balance the statistical and localization errors, yielding better overall performance. Locality structure also facilitates parallel training, making localized diffusion models potentially more efficient for large-scale applications.
May 7, 2025

Riemannian Denoising Diffusion Probabilistic Models

We propose Riemannian Denoising Diffusion Probabilistic Models (RDDPMs) for learning distributions on submanifolds of Euclidean space that are level sets of functions, including most of the manifolds relevant to applications. Existing methods for generative modeling on manifolds rely on substantial geometric information such as geodesic curves or eigenfunctions of the Laplace-Beltrami operator and, as a result, they are limited to manifolds where such information is available. In contrast, our method, built on a projection scheme, can be applied to more general manifolds, as it only requires being able to evaluate the value and the first order derivatives of the function that defines the submanifold. We provide a theoretical analysis of our method in the continuous-time limit, which elucidates the connection between our RDDPMs and score-based generative models on manifolds. The capability of our method is demonstrated on datasets from previous studies and on new datasets sampled from two high-dimensional manifolds, i.e. SO(10)\mathrm{SO}(10) and the configuration space of molecular system alanine dipeptide with fixed dihedral angle.
Oct 2, 2024

Robustness and Structure Preservation in Flow-Based Generative Models via Wasserstein Path-Space Divergences

We introduce a novel Wasserstein-1 (W1W_1) path-space divergence for stochastic and deterministic dynamics and establish a Wasserstein Uncertainty Propagation (WUP) theorem that bounds the W1W_1 distance between terminal distributions by the proposed divergence, equivalently characterized by a weighted L2L^2 discrepancy between the underlying drifts and the W1W_1 distance between their initial measures. A key ingredient is a probabilistic framework combining adjoint Feynman-Kac representations with synchronous coupling (and reflection coupling on bounded domains), yielding Wasserstein stability estimates beyond existing PDE- and Girsanov-based approaches. The framework accommodates time-varying and possibly degenerate diffusion coefficients, empirical and singular measures, and remains valid in the deterministic limit of flow matching. Unlike KL-based uncertainty quantification bounds, it does not require absolute continuity of path measures and therefore remains well-defined in singular settings. As consequences of the WUP theorem, we derive W1W_1 robustness and generalization bounds for score-based generative models and flow matching at both population and finite-sample levels. We further specialize the framework to group-symmetric targets, providing the first error analysis of equivariant flow-based models and the first quantitative comparison between data augmentation and equivariant inductive bias. Our analysis identifies a symmetry-aware Wasserstein path-space divergence that quantifies the model-form error induced by non-equivariant parametrizations. We prove that this error cannot be removed by additional data or training and vanishes only under equivariant architectures, establishing a precise theoretical advantage of equivariant inductive bias over data augmentation. Numerical experiments on group-symmetric Gaussian mixtures corroborate the theory.
May 22, 2024

Adaptive Momentum Benefits Score-based Generative Models

Score-based Generative Models (SGMs) have achieved remarkable success in generation tasks by establishing a diffusion process that gradually perturbs real data into Gaussian noise and then learning a reverse process to reconstruct the data from noise. However, conventional denoising methods, such as Langevin dynamics and numerical stochastic differential equation solvers, rely on randomness but suffer from slow generation speeds due to the high number of score function evaluations. To address this, we propose a plug-and-play Markov adaptive momentum sampling method, inspired by the strong connection between the SGMs' sampling process and stochastic gradient descent optimization. Our approach accelerates the transformation process without introducing additional hyperparameters. Theoretically, we establish a rigorous foundation by analyzing the relationship between the distribution of samples generated by our method and the original data distribution. This provides a novel perspective on the analysis of sampling distributions. Empirically, our method demonstrates superior efficiency, generating high-quality images/graphs in significantly fewer sampling steps, achieving a speedup of 2x to 5x while maintaining or surpassing baseline performance on various image and graph generation benchmarks. These results underscore the effectiveness of adaptive momentum in enhancing the efficiency of SGMs.