When Do Local Score Models Extrapolate Across Size? A Diagnostic Theory and Benchmark

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.

The remarkable success of score-based diffusion models has spurred significant efforts to establish their theoretical foundations. However, existing complexity bounds for score approximation rely heavily on restrictive assumptions like Lipschitz continuous densities or smooth manifold supports, which are routinely violated by the singularities, sharp boundaries, and disjoint clusters inherent to real-world perceptual data. This work establishes a universal score approximation theorem that works for any distribution supported on any compact set of upper Minkowski dimension $d$. Using a novel discrete-mixture formulation, we prove that the score function can be approximated with a ReLU network whose complexity grows exponentially only with $d$, thus breaking the exponential curse of ambient dimensionality. Combined with existing theories on accurately solving the backward diffusion SDE for arbitrary compact distributions, our work shows that diffusion models readily adapt to irregular, non-smooth data structures, explaining their competence in real-world generative tasks.

Benign overfitting and double descent have come to shape our understanding of generalization in deep learning, establishing that overfitting is not only compatible with good generalization but can actively benefit it. Diffusion models share much of the machinery of standard deep learning, so it is natural to assume that they also exhibit these properties. In this work, we show that this assumption is largely incorrect. We first establish fundamental impossibility results showing that, unless the sample size grows exponentially with the data dimension, overfitting and good generalization cannot occur simultaneously. Consequently, the population loss follows a classical U-shaped curve in model complexity rather than exhibiting double descent. Analyzing a simplified setting, we identify a key difference between regression and score matching: regression benefits from an alignment between the target and the empirical covariance; score matching admits no such alignment, leaving overfitting irreparably harmful. We further identify implicit regularization stemming from time-smoothness of the score and early stopping during training as mechanisms that prevent such overfitting and verify our findings with high-dimensional image generation experiments. Our results reveal that generalization in diffusion models is governed by mechanisms distinct from those of traditional regression, motivating the development of new theory.