Score-Based Generative Modeling

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.

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 $K$ 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 $\tilde{\mathcal{O}}(K \sqrt{d} \operatorname{polylog}(1/\varepsilon))$ guarantees for accuracy $\varepsilon$ in dimension $d$, where randomized midpoint SLC schemes yield $\tilde{\mathcal{O}}(K d^{1/3} \operatorname{poly}(1/\varepsilon))$ guarantees. When the original distribution itself is SLC, we prove that $K \leq 1 + \log_2(κ)$, thereby obtaining the first efficient procedure with logarithmic dependence on condition number $κ$; for general distributions, the quantity $K$ 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.

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.

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.

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.

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.

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/.

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.

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. $\mathrm{SO}(10)$ and the configuration space of molecular system alanine dipeptide with fixed dihedral angle.

We introduce a novel Wasserstein-1 ($W_1$) path-space divergence for stochastic and deterministic dynamics and establish a Wasserstein Uncertainty Propagation (WUP) theorem that bounds the $W_1$ distance between terminal distributions by the proposed divergence, equivalently characterized by a weighted $L^2$ discrepancy between the underlying drifts and the $W_1$ 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 $W_1$ 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.

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.