Covariance-aware sampling for Diffusion Models

We theoretically study the hallucination phenomena in two canonical diffusion samplers: the stochastic Denoising Diffusion Probabilistic Model (DDPM) and the deterministic Denoising Diffusion Implicit Model (DDIM). We analyze the reverse ODE (DDIM) and SDE (DDPM) for a Gaussian mixture target, proving that after a critical time $τ$, (a) DDIM can become stuck on the segment connecting the two nearest modes and (b) DDPM stochasticity helps it become unstuck from this region, thus avoiding hallucination. Our empirical validation verifies that DDPM has a significantly lower hallucination rate than DDIM when this region is entered. Building on our observations, we exhibit how using additional stochastic steps can help DDIM avoid hallucinations and offer new insights on how to design improved samplers.

This paper investigates how diffusion generative models leverage (unknown) low-dimensional structure to accelerate sampling. Focusing on two mainstream samplers -- the denoising diffusion implicit model (DDIM) and the denoising diffusion probabilistic model (DDPM), we prove that their iteration complexities under exact score functions are at most the order of $k/\varepsilon$ (up to log factor), where $\varepsilon$ is the precision in total variation distance and $k$ is some intrinsic dimension of the target distribution. We further extend these convergence guarantees to the setting in which the score functions are learned from data rather than known exactly, showing that the convergence performance degrades gracefully under suitable score estimation assumptions. We then show that these assumptions are attainable via kernel-based score estimators with finite-sample guarantees that also adapt to the low-dimensional structure. Our results apply to a broad family of target distributions without requiring smoothness or log-concavity. Our findings provide the first rigorous evidence for the adaptivity of the DDIM-type samplers to unknown low-dimensional structure, and improve over the state-of-the-art DDPM theory regarding total variation convergence.

A central error measure in Gaussian DDPMs is the path-space KL divergence between the exact reverse chain and the learned Gaussian reverse process. This quantity is especially relevant for procedures such as classifier guidance, which perturb the entire reverse trajectory rather than only the terminal sample. Prior analyses show that standard isotropic reverse covariances suffer an unavoidable $Ω(1/T)$ path-KL error as the number of denoising steps $T$ grows. We show that matching the full posterior covariance breaks this barrier, yielding an order-wise improvement that reduces the path KL to $O(1/T^2)$. To make full covariance matching practical, we introduce the Lanczos Gaussian sampler (LGS), a training-free, matrix-free method for sampling from the optimal reverse covariance using only covariance-vector products, which are available through Jacobian-vector products of the posterior mean. LGS avoids dense covariance storage and auxiliary covariance models. We prove that LGS approximation error decays exponentially in the number of Lanczos steps, where each Lanczos step requires a single Jacobian-vector product. Empirically, using only just three such steps improves sample quality over strong diagonal-covariance baselines, including OCM-DDPM, across standard image benchmarks. This identifies full covariance matching as both theoretically valuable and practically accessible for fast DDPM sampling.