Geometry-Aware Discretization Error of Diffusion Models

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.

We develop a principled framework for analyzing and designing noise schedules in diffusion models. We show that one can recast this design problem as an optimal control problem, whose state is the Fisher information of the diffusion process which evolves according to an ODE and the control input is the noise schedule. The objective of the optimal control problem is a functional involving the Fisher information, which is shown to be an upper bound on the Kullback-Leibler sampling error. By solving this optimal control problem, we obtain sufficient conditions on noise schedules under which state-of-the-art $\tilde{\mathcal{O}} (d/n)$ sampling error is achievable, where $d$ is the data dimension and $n$ is the number of discretization steps. While existing theoretical work also prove that $\tilde{\mathcal{O}}(d/n)$ sampling error bounds are achievable, these results hold for specific noise schedules, which do not include the schedules used in practice. Under a further parametric assumption on the data distribution, we show that one can obtain closed-form expressions for the noise schedules. These noise schedules generalize standard empirical schedules such as exponential and sigmoid schedules by allowing additional parameters that can be tuned. Systematically tuning the parameters of these schedules yields new schedules that achieve superior FID scores on image generation benchmarks.

Despite the empirical success of score-based diffusion models, a complete theoretical understanding of how finite-sample learning, network parameterization, and numerical discretization jointly dictate generative quality remains underdeveloped. Existing sampling analyses often evaluate the generative performance conditional on an oracle score or a pre-specified error threshold. In this work, we establish a unified convergence and generalization framework for score-based diffusion models parameterized by practical ResNet-type architectures. We analyze the generalization and convergence properties from the practical finite-sample, discrete-time learning problem of the score function to the ideal continuous-time, population-level objective. Based on the generalization result of the learning problem of score function, we analyze the sampling process induced by the learned score function and provide an end-to-end total variation distance estimate for the generated terminal distribution. This estimate explicitly decomposes the overall generative error into four interpretable components: the truncation error of the forward process, the reverse-time discretization error, the generalization error incorporating both finite data and forward-time discretization, and the training optimization gap. Our results quantitatively characterize how the training sample size, temporal discretization grids, and optimization accuracy jointly control the final fidelity of samples generated by diffusion models.