Exploiting Separability in Multi-Scale Grey-Box Bayesian Optimization

Bayesian optimization is a sequential method for minimizing objective functions that are expensive to evaluate and about which few assumptions can be made. By using all gathered data to train a Gaussian process model for the function and adaptively employing a mixture of global exploration and local exploitation, this method has been used for optimization in many fields including machine learning, automotive engineering and reinforcement learning. However, the standard method suffers from two problems: 1) with cubic computational complexity in the training-set size it eventually becomes computationally infeasible to train the model, and 2) globally modeling the objective function is not necessarily optimal given the local nature of minimization. Using flexible and recursive binary partitioning of the search space, we adapt both the modeling and acquisitive aspects of standard Bayesian optimization to work harmoniously with the partitioning scheme, thereby ameliorating both standard shortcomings. We compare our method against a commonly used Bayesian optimization library on seven challenging test functions, ranging in dimensionality from $6$ to $124$, and show that our method achieves superior optimization performance in all tests. In addition our method has linear computational complexity.

Bayesian Optimization (BO) is widely adopted for data-efficient optimization in scientific and engineering applications, yet its computational cost is rarely evaluated alongside optimization performance. Here we present a systematic, compute-aware study of BO that evaluates surrogate models along two axes: optimization quality and computational frugality. Across eight benchmark functions and nine real-world datasets spanning materials science, mechanics, robotics, chemistry, and machine learning, we benchmark four surrogate models: Gaussian Processes, Random Forests, NGBoost, and Bayesian Adaptive Spline Surfaces. We show that Gaussian Process-based BO consistently incurs the highest time and memory overhead without delivering superior optimization or sample efficiency. In contrast, scalable alternatives achieve equal or better performance at a fraction of the computational cost. Motivated by these findings, we introduce a surrogate-recommendation framework that predicts the most suitable BO surrogate from inexpensive dataset characteristics. Together, these results establish FruBO as a reproducible, compute-aware baseline for Bayesian Optimization and provide practical guidance for surrogate selection under limited computational and experimental budgets.

Mixed categorical-continuous optimization arises in many practical domains, yet remains challenging. In the black-box setting, evolution strategy-based approaches have shown promise in extending the efficiency and robustness of the CMA-ES to mixed-variable spaces. However, these methods exhibit worsened performance when strong categorical-continuous interactions are present, as their underlying search distributions assume independence between categorical and continuous variables. To address this limitation, we propose a bilevel optimization framework that explicitly captures such interactions by optimizing over categorical variables in an outer loop, and over continuous variables conditioned on each categorical configuration in an inner loop. We formulate each level of the bilevel problem as a stochastic relaxation under information-geometric optimization. To mitigate the high computational cost inherent to bilevel optimization, we introduce a warm-starting strategy that accelerates the lower-level search by selecting the best among multiple cached configurations and updating the cache after each iteration. Experimental results on binary-continuous domain demonstrate that the proposed method outperforms existing state-of-the-art approaches in interaction-handling capability while also being more computationally efficient across benchmarks encompassing both previously reported and newly proposed types of interaction.