PAC-Bayes Beyond Parameter Space: Behavioral Equivalence, Z-Information, and Exact Complexity Decomposition

PAC-Bayes theory provides generalization guarantees by controlling the Kullback--Leibler (KL) divergence between posterior and prior distributions over a chosen hypothesis representation. However, predictive risk depends only on the predictive behavior induced by a hypothesis, not on the particular internal realization that implements that behavior. In over-parameterized systems, many distinct configurations induce identical predictive behavior, yet the classical PAC-Bayes KL divergence does not distinguish uncertainty over predictive behavior from variation among behaviorally equivalent realizations. We show that this distinction induces an exact structural decomposition of classical PAC-Bayes complexity. We formalize behavioral equivalence through a measurable behavior map and use measure disintegration to decompose probability measures on the configuration space into a distribution over predictive behaviors and conditional distributions over behavioral fibers. This yields an exact decomposition of the classical PAC-Bayes KL divergence into a behavior-selection term and a realization-level term given by an expected conditional KL within fibers. We define Z-information as the negative of this realization-level contribution: the exact gap between the KL divergence and the complexity of uncertainty over predictive behavior alone. We further show that the behavior-selection term admits an exact variational characterization: it is the minimum KL divergence among all posteriors inducing the same distribution over predictive behaviors, attained by a canonical fiber-symmetrized representative. Finally, we show that symmetry, behavior-preserving directions, fiber geometry, and invariance under fiber-preserving perturbations arise naturally from the same behavior-map structure. Together, these results identify predictive behavior as the natural object of PAC-Bayes complexity.

A Unified Kullback--Leibler Divergence Analysis of Generative Diffusion Models via Entropy Production Rate

We introduce a unified framework for the error analysis of generative models based on the entropy production rate of the forward-reverse diffusion process pair. For a pair of continuity equation flows, the rate admits a closed velocity form identity whose time integral decomposes the terminal Kullback--Leibler (KL) divergence into the sum of an initialization error, a score approximation error, and a time-discretization error. By analyzing the entropy production at the level of marginal distributions, rather than in path space, our framework yields a sharp convergence rate of $\mathcal{O}(h^2)$ for the Euler-Maruyama sampler, where $h$ is the step size. This improves upon the $\mathcal{O}(h)$ rates typically obtained from Girsanov's path-space analyses. Furthermore, our framework unifies the analysis of score-based SDEs, probability-flow ODEs, and stochastic interpolants by varying diffusion coefficients within a single inequality, revealing the trade-off between deterministic and stochastic sampling. Numerical experiments confirm the predicted scaling with step size and terminal time.

From Score Approximation to Distribution Approximation in Score-Based Diffusion Models

Score-based diffusion models have achieved remarkable empirical success in generative modeling, yet their approximation-theoretic foundations remain incomplete. In particular, although classical universal approximation theorems guarantee that neural networks can approximate score functions, it remains unclear whether such approximation guarantees translate into approximation of the probability distributions generated by reverse diffusion processes. In this paper, we establish a rigorous quantitative connection between these two notions. Specifically, we prove that if a neural network approximates the true score function sufficiently accurately, then the probability distribution generated by the corresponding reverse diffusion model is close to the target data distribution in Kullback-Leibler (KL) divergence, up to an irreducible mismatch between the terminal distribution of the forward diffusion process and the prior used to initialize the reverse process. More precisely, we derive an explicit upper bound on the distribution approximation error in terms of the score approximation error, the diffusion noise schedule, and the terminal prior mismatch. Our analysis combines Hornik's universal approximation theorem, Girsanov's theorem on path space, and the data processing inequality for relative entropy. Complementary to recent work that studies score approximation under finite-sample statistical settings and structural assumptions on the data distribution, our work develops an approximation-theoretic analysis based on classical neural network approximation theory. The resulting theorem provides a simple and explicit guarantee linking neural network approximation of score functions to approximation of the probability distributions generated by reverse diffusion models.