Information Theoretic Bayesian Optimization over the Probability Simplex

We study Bayesian optimization (BO) through the lens of information geometry. Pulling back the Fisher information metric through the surrogate posterior map yields a local sensitivity tensor on the input space, which leads to an upper bound on the gradient of reparameterizable acquisition functions. This view explains vanishing-gradient behavior in high-dimensional BO and provides a common interpretation of heuristics such as RAASP and dimension-scaled lengthscales. Building on this analysis, we propose FITR, a trust-region-based BO method that replaces lengthscale-based scaling by local pullback-Fisher weights. FITR is not restricted to GP kernels with explicit lengthscales. On GP benchmarks with an SE kernel, experiments show competitive performance using FITR. The proposed method also easily generalizes to non-isotropic surrogates, although the gains are more task-dependent in that setting.

Optimizing expensive black-box objectives over mixed search spaces is a common challenge across the natural sciences. Bayesian optimization (BO) offers sample-efficient strategies through probabilistic surrogate models and acquisition functions. However, its effectiveness diminishes in mixed or high-cardinality discrete spaces, where gradients are unavailable and optimizing the acquisition function becomes computationally demanding. In this work, we generalize the probabilistic reparameterization (PR) approach of Daulton et al. to handle non-equidistant discrete variables, enabling gradient-based optimization in fully mixed-variable settings with Gaussian process (GP) surrogates. With real-world scientific optimization tasks in mind, we conduct systematic benchmarks on synthetic and experimental objectives to obtain an optimized kernel formulations and demonstrate the robustness of our generalized PR method. We additionally show that, when combined with a modified BO workflow, our approach can efficiently optimize highly discontinuous and discretized objective landscapes. This work establishes a practical BO framework for addressing fully mixed optimization problems in the natural sciences, and is particularly well suited to autonomous laboratory settings where noise, discretization, and limited data are inherent.

Bayesian optimization (BO) of expensive black-box functions is traditionally addressed with Gaussian processes (GPs), which scale cubically with observations, or Bayesian neural networks (BNNs), which incur costly posterior sampling and inner-loop acquisition optimization. We propose VBO-MI (Variational Bayesian Optimization with Mutual Information), a fully gradient-based BO framework that requires no explicit GP prior or fixed parametric posterior family over objective function and treats it as a strict black box. An actor-critic architecture pairs an action-net with a variational critic that estimates information gain, eliminating the acquisition optimization bottleneck and achieving up to $10^{2}\times$ fewer FLOPs than BNN-BO baselines. A lightweight surrogate network further reduces real function queries to one batch per iteration. We establish consistency guarantees and evaluate VBO-MI on synthetic benchmarks (Ackley, Levy, Griewank) and real-world tasks (Rover Trajectory, Lunar Lander, Pest Control), demonstrating competitive or superior performance over the baselines.