Generative Models as Adaptive Trust Regions for Discrete Bayesian Optimisation

Bayesian optimization (BO) over discrete spaces is challenging due to missing gradients and the sparsity of valid solutions. Latent-space BO sidesteps both issues by fitting a surrogate in the latent space of a generative model, which however substantially complicates the direct incorporation of domain knowledge that is naturally expressed in the original discrete space. In this work, we instead combine a pretrained generative model with a surrogate defined directly in data space, where inductive biases such as domain-specific kernels can be readily incorporated. Rather than maximizing the acquisition function over the discrete design space, our method samples candidates from the generative model under a distribution tilted by the acquisition function. To recover useful gradients for sampling, we embed this tilted distribution into a diffusion bridge that yields a smooth, posterior-averaged acquisition function. This leads to acquisition function guided generation (AFGG), which we instantiate with a categorical diffusion model and an autoregressive normalizing flow. Across a broad suite of molecular benchmarks, the diffusion model variant performs on par with leading BO methods, while the flow model variant outperforms state-of-the-art methods in most cases and remains highly competitive otherwise. Our implementation is available at https://anonymous.4open.science/r/afgg.

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.

Traffic simulation and digital-twin calibration is a challenging optimization problem with a limited simulation budget. Each trial requires an expensive simulation run, and the relationship between calibration inputs and model error is often nonconvex, and noisy. The problem becomes more difficult as the number of calibration parameters increases. We compare a commonly used automatic calibration method, a genetic algorithm (GA), with Bayesian optimization methods (BOMs): classical Bayesian optimization (BO), Trust-Region BO (TuRBO), Multi-TuRBO, and a proposed Memory-Guided TuRBO (MG-TuRBO) method. We compare performance on 2 real-world traffic simulation calibration problems with 14 and 84 decision variables, representing lower- and higher-dimensional (14D and 84D) settings. For BOMs, we study two acquisition strategies, Thompson sampling and a novel adaptive strategy. We evaluate performance using final calibration quality, convergence behavior, and consistency across runs. The results show that BOMs reach good calibration targets much faster than GA in the lower-D problem. MG-TuRBO performs comparably in our 14D setting, it demonstrates noticeable advantages in the 84D problem, particularly when paired with our adaptive strategy. Our results suggest that MG-TuRBO is especially useful for high-D traffic simulation calibration and potentially for high-D problems in general.