Score Mismatch and Set-Constrained Sampling in Zero-Shot Conditional Discrete Diffusion

We establish finite-sample guarantees for conditional diffusion models learned from data and implemented with finitely many denoising steps. Our approach aligns the score-training objective with the sampling grid, allowing statistical estimation and numerical discretization errors to be analyzed together. Under a smooth conditional density model, we derive high-probability bounds on the generated distribution's error and quantify the required number of score evaluations. For every smoothness index $β>0$, a suitable grid yields averaged conditional Kullback--Leibler (KL) divergence $\widetilde O_p(n^{-2β/(d_x+d_y+2β)})$ relative to the original target with or without early stopping. Both the full and early-stopped samplers attain average target total-variation (TV) error $\widetilde O_p(n^{-β/(d_x+d_y+2β)})$. Here $n$ is the sample size, $d_x,d_y$ are the data and conditioning dimensions, and errors are averaged over the conditioning variable. The total-variation bound matches the rate established in existing conditional distribution-estimation theory, up to logarithmic factors.

Score Entropy Discrete Diffusion (SEDD) parameterizes discrete reverse processes with unconstrained positive score ratios. While positivity guarantees nonnegative reverse jump rates, it does not ensure Bayes realizability: ratios at a noisy state need not be jointly induced by any clean-token posterior under the forward kernel. The score-entropy loss has the correct population optimum but does not enforce this constraint away from it. In a trained pure-uniform SEDD checkpoint, roughly one quarter of complete score vectors violate the coordinate box, while more than half lie inside it yet remain materially incompatible with any valid posterior. Such violations can produce negative pre-normalization weights in finite-step sampling. Projecting raw scores onto the bridge polytope removes all observed negative weights and improves external generative PPL from $203.6$ to $175.1$ without changing the sampler. We introduce mean-to-score (M2S), which predicts a clean-token posterior mean and converts it to the score through an exact kernel-dependent linear map. The construction applies to any known coordinate-wise continuous-time Markov chain (CTMC) satisfying a mild support condition. For uniform corruption, it maps the probability simplex onto the bridge polytope; for absorbing-mask corruption, the resulting objective recovers MD4 exactly. In a controlled 28.4M-parameter CIFAR-10 comparison, M2S lowers test BPD from $3.173$ to $3.129$ and FID-50k from $\CifarSEDDFID$ to $\CifarMtwoSFID$. A 170M-parameter M2S model trained on about 262B OpenWebText token slots outperforms the evaluated pure-uniform SEDD, GIDD, and Neural CTMC checkpoints at every tested sampling budget, reaching generative PPL $143.3$ at 128 steps versus $183.6$ for the strongest pure-uniform baseline.

Diffusion models over discrete spaces have recently shown striking empirical success, yet their theoretical foundations remain incomplete. In this paper, we study the sampling efficiency of score-based discrete diffusion models under a continuous-time Markov chain (CTMC) formulation, with a focus on $τ$-leaping-based samplers. We establish sharp convergence guarantees for attaining $\varepsilon$ accuracy in Kullback-Leibler (KL) divergence for both uniform and masking noising processes. For uniform discrete diffusion, we show that the $τ$-leaping algorithm achieves an iteration complexity of order $\tilde O(d/\varepsilon)$, with $d$ the ambient dimension of the target distribution, eliminating linear dependence on the vocabulary size $S$ and improving existing bounds by a factor of $d$; moreover, we establish a matching algorithmic lower bound showing that linear dependence on the ambient dimension is unavoidable in general. For masking discrete diffusion, we introduce a modified $τ$-leaping sampler whose convergence rate is governed by an intrinsic information-theoretic quantity, termed the effective total correlation, which is bounded by $d \log S$ but can be sublinear or even constant for structured data. As a consequence, the sampler provably adapts to low-dimensional structure without prior knowledge or algorithmic modification, yielding sublinear convergence rates for various practical examples (such as hidden Markov models, image data, and random graphs). Our analysis requires no boundedness or smoothness assumptions on the score estimator beyond control of the score entropy loss.