Gaussian process-based Bayesian optimization (BO) is a popular approach for expensive black-box optimization, but its performance often degrades on complex multimodal or high-dimensional problems. Trust region-based BO mitigates this issue by focusing on local regions, and recent studies suggest that selecting an effective region can be formulated as a multi-armed bandit problem. We propose a trajectory-aware framework that integrates best-arm identification (BAI) with trust region-based BO to efficiently solve multimodal optimization problems. Our method extrapolates the optimization trajectories of multiple locally initialized optimizers to predict their final performance and progressively eliminates suboptimal candidates via BAI. We theoretically show that the proposed BAI-guided BO converges faster to the global optimum than conventional BO under mild assumptions, and demonstrate its effectiveness through extensive experiments on synthetic and real-world benchmarks.
Trust Region Bayesian Optimization (TuRBO) is an effective strategy for alleviating the curse of dimensionality in high-dimensional black-box optimization. However, inappropriate lengthscale design can cause the local Gaussian process (GP) model within the trust region to degenerate, leading to suboptimal performance in high dimensions. In this work, we show that TuRBO's local GP may remain either excessively complex or overly simple as the dimension D and trust region side length L vary. To address this issue, we propose a straightforward variant, AdaScale-TuRBO, which scales the GP lengthscale with both the problem dimension and trust region size, thereby preserving kernel geometry and maintaining consistent prior complexity. Empirically, we show that AdaScale-TuRBO can robustly outperform standard TuRBO and other popular high-dimensional BO methods on synthetic benchmarks and real-world trajectory planning tasks.
Bayesian optimization (BO) is a popular and effective approach for tuning expensive, noisy experiments, but requires the formulation of an explicit objective function. Preferential BO (PBO) removes this requirement by learning from pairwise human feedback, yet existing methods struggle to efficiently optimize beyond low- and medium-dimensional problems due to their global search approaches. We address this limitation by developing a family of local PBO methods that transfer key ideas from high-dimensional BO to the preferential setting. In particular, we introduce local PBO methods which adapt trust-region and derivative-informed local search to pairwise preference feedback, where the latter exploits first- and second-order derivatives of the Laplace-approximated GP posterior. Our benchmark on GP sample paths, standard optimization benchmark functions, and policy-search tasks shows that local PBO methods are especially effective in high-dimensional and complex landscapes with steep optima. Compared with global preference-based baselines, they can substantially reduce cumulative regret, making them particularly useful for real-world preference-based optimization tasks such as policy search.
Identifying Pareto optimal solutions is critical to support multi-objective decision-making. We introduce the first anytime Multi-Objective Multi-Armed Bandit algorithm for the Pareto Set Identification problem, taking a Bayesian approach: Top-Two Pareto Front Thompson Sampling (TTPFTS). We benchmark TTPFTS against state-of-the-art fixed-budget Pareto Set Identification algorithms on synthetic environments. Next, we demonstrate its practical utility in a challenging multi-objective molecular discovery setting by efficiently exploring an ultra-large synthesis-on-demand molecular library. Furthermore, we introduce a novel uncertainty quantification metric that estimates our algorithm's confidence in the predicted Pareto set. We demonstrate that this metric effectively proxies true performance, yielding a robust methodology for monitoring learning progress in complex settings. Finally, we complement these empirical findings with a theoretical proof of the algorithm's asymptotic correctness.