Guided-diffusion black-box optimization (BO) has shown strong empirical performance on structured design problems such as molecules and crystals, but its regret behavior remains poorly understood. Existing BO regret analyses typically rely on maximum information gain, non-pretrained surrogate models, or exact acquisition maximization -- assumptions that break down in modern diffusion -- BO pipelines, where pretrained diffusion models serve as powerful priors over valid structures and acquisition maximization is replaced by approximate sampling over astronomically large discrete spaces. We develop a first certificate-based expected simple-regret framework for guided-diffusion BO that avoids maximum-information-gain bounds, RKHS assumptions, and exact acquisition maximization. The central quantity in our analysis is mass lift: the increase in probability mass assigned to near-optimal designs relative to the pretrained generator. This view explains how exponential-looking finite-budget convergence and polynomial acceleration can all arise from the same mechanism. We also give practical diagnostics for estimating search exponents from finite candidate pools and a proposal-corrected resampling construction that provides a fully certified sampler instance.
Bayesian optimization (BO) is a widely used approach for black-box optimization that uses a Gaussian process (GP) as a surrogate and guides sequential evaluations via an acquisition function, with the ultimate goal of locating the global optimum x⋆. To align with this goal, information-based acquisition functions such as Predictive Entropy Search (PES) model x⋆ as a random variable and reduce the entropy of its distribution, but approximating this distribution via traditional GP posterior sampling is computationally expensive. To address this limitation, we leverage Conditional Diffusion Models (CDMs) to efficiently approximate the distribution of x⋆ and develop BO-inherent training strategies for CDMs. Motivated by the structural properties of the CDM-learned distribution, we further develop an acquisition strategy termed Diffusion-based Mode Seeking (DMS) to guide the sequential evaluation. We establish a sub-optimality guarantee for the CDM-learned distribution and demonstrate through extensive experiments that DMS outperforms standard BO baselines.
Offline black-box optimization aims to discover novel designs with high property scores using only a static dataset, a task fundamentally challenged by the out-of-distribution (OOD) extrapolation problem. Existing approaches typically bifurcate into inverse methods, which struggle with the ill-posed nature of mapping scores to designs, and forward methods, which often lack the distributional expressivity to quantify uncertainty effectively. In this work, we propose SPADE (Support-Proximity Augmented Diffusion Estimation), a novel framework that reimagines forward surrogate modeling through the lens of conditional generative modeling. SPADE models the forward likelihood p(y|x) using a diffusion model, but with two critical enhancements to tailor it for optimization: (1) a Calibrated Diffusion Estimation module that enforces global consistency in statistical moments and pairwise rankings, and (2) a Support-Proximity Regularization mechanism that implicitly internalizes the data manifold constraint p(x) via kNN-based density estimation. Theoretically, we prove that our regularization is first-order equivalent to maximizing a Bayesian posterior with a valid design prior. Empirically, SPADE achieves state-of-the-art performance across Design-Bench tasks and an LLM data mixture optimization benchmark.
Reward guidance algorithms steer a learned generative process toward the reward-tilted measure at inference time. While empirically powerful, these methods are prone to reward hacking: the guided model over-optimizes the reward at the cost of fidelity to the learned distribution. Prior work has attributed this to the complexity of neural reward functions or implicit biases in diffusion training, but its fundamental origins remain poorly understood. We show that reward hacking arises from an approximation made in most practical implementations of reward-guided diffusion -- finite-particle plug-in estimation of the Doob h-function -- even in the simplest non-trivial settings of Gaussian and Gaussian mixture targets with quadratic rewards. In closed form, we isolate two distinct failure modes of the plug-in estimator: it leads to reward hacking within each mode and it cannot select high-reward modes. We propose a closed-form reward damping schedule that corrects the within-mode bias with no additional compute, and clarify the role of best-of-n sampling in compensating for the mode selection failure. Experiments on Gaussian mixture targets, a 2D checkerboard, and FLUX.1 text-to-image generation confirm that our theoretical insights carry over to practical settings.