Black-Box Optimization From Small Offline Datasets via Meta Learning with Synthetic Tasks

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.

Black-Box Optimization (BBO) has broad applications, while traditional algorithms such as evolutionary algorithms and Bayesian optimization face efficiency challenges as real-world BBO problems grow increasingly complex. Data-driven optimization has been the most popular paradigm to improve the efficiency of BBO, by learning from data. Offline data-driven optimization seeks high-quality solutions using only a fixed set of previous evaluations, attracting substantial attention because it requires no additional online evaluations. Many offline optimization methods have been proposed, but a fundamental question remains unanswered: what learnability is sufficient for offline optimization? Prior theoretical studies show that Probably Approximately Correct (PAC) learnability is insufficient, as the optimal region may remain poorly learned even when most regions are well learned. In this paper, we propose algorithm-dependent learnability, which requires accuracy only on the optimizer's trajectory. We prove that its value-query form is sufficient for representative discrete settings, including greedy and local search for submodular maximization, while its first-order analogue is sufficient for projected gradient descent on convex minimization. Motivated by this notion, we formalize a trajectory-learning framework comprising trajectory construction, trajectory modeling, and candidate generation, and analyze existing trajectory-based methods under it. We further propose Uncertainty-aware Gradient-guided Trajectory Learning (UGTL), which constructs locally coherent improvement trajectories reflecting plausible search paths, models them with conditional diffusion, and selects a diverse candidate set. Our experiments show that UGTL achieves the best average rank, 3.1/25, among 25 methods on Design-Bench tasks, and confirm that our trajectory construction plays a significant role in the improvement.

Offline model-based optimization (MBO) seeks to discover high-performing designs using only a fixed dataset of past evaluations. Most existing methods rely on learning a surrogate model via regression and implicitly assume that good predictive accuracy leads to good optimization performance. In this work, we challenge this assumption and study offline MBO from a learnability perspective. We argue that offline optimization is fundamentally a problem of ranking high-quality designs rather than accurate value prediction. Specifically, we introduce an optimization-oriented risk based on ranking between near-optimal and suboptimal designs, and develop a unified theoretical framework that connects surrogate learning to final optimization. We prove the theoretical advantages of ranking over regression, and identify distributional mismatch between the training data and near-optimal designs as the dominant error. Inspired by this, we design a distribution-aware ranking method to reduce this mismatch. Empirical results across various tasks show that our approach outperforms twenty existing methods, validating our theoretical findings. Additionally, both theoretical and empirical results reveal intrinsic limitations in offline MBO, showing a regime in which no offline method can avoid over-optimistic extrapolation.