Rethinking Learnability in Offline Data-driven Optimization
Authors: Chao Qian, Chen-Guang Wang, Rong-Xi Tan, Ke Xue
Organizations: State Key Laboratory of Novel Software Technology, Nanjing University, Nanjing 210023, China · School of Artificial Intelligence, Nanjing University, Nanjing 210023, China
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.
We propose Dynamic Constraint Learning (DCL), a data-driven framework for constrained optimization when constraint functions are unknown and cannot be queried during optimization. At each iteration, the method learns a local surrogate from nearby data and solves a subproblem within a data-supported trust region. Compared with offline global constraint learning, the approach uses local surrogates that adapt to the data distribution during optimization and can achieve solution quality comparable to that of global models while using simpler local models and smaller optimization subproblems. We demonstrate the performance of DCL on a synthetic test problem and two case studies from the literature.
Most black-box optimization methods require extensive hyperparameter tuning, often limiting their ability to generalize across different optimization domains. Foundation models for black-box optimization that learn optimization principles from a large collection of optimization trajectories offer a promising alternative, with the potential to outperform manually designed methods across diverse problem classes. However, prior work has either relied on non-public datasets or on purely synthetic data, limiting reproducibility and generalization to real-world problems. As a result, progress in this area has been constrained by the lack of large-scale, real-world, publicly available pre-training data. We introduce BBO-Pile, the first open-source dataset comprising over 500K optimization trajectories evaluated across 3095 different black-boxes for different optimizers, which represents by far the largest public dataset for this task. Using this dataset, we train a family of foundation models at multiple scales, ranging from 2M to 80M parameters and from 200M to 2B training tokens, and study their scaling behavior with respect to compute. Our results demonstrate that large-scale pre-training is a viable and effective approach to imitate black-box optimization methods, paving the way for future research in this direction.
We study optimization under performative prediction, where deploying a model affects the future data distribution. For this setting, several gradient-based approaches have been proposed. However, they typically assume specific data distributions or loss functions, which limit their practical applicability. To overcome these limitations, we propose a gradient-based optimization method with convergence guarantees under substantially weaker assumptions. Our method explicitly estimates the induced distribution shift through finite differences. It enables higher-dimensional optimization across broader classes of loss functions and data distributions. We also propose a practical variant that reduces the number of samples required. Numerical experiments demonstrate that our proposed algorithms converge faster and more consistently than existing ones.