This paper introduces a modular framework for Mixed-variable and Combinatorial Bayesian Optimization (MCBO) to address the lack of systematic benchmarking and standardized evaluation in the field. Current MCBO papers often introduce non-diverse or non-standard benchmarks to evaluate their methods, impeding the proper assessment of different MCBO primitives and their combinations. Additionally, papers introducing a solution for a single MCBO primitive often omit benchmarking against baselines that utilize the same methods for the remaining primitives. This omission is primarily due to the significant implementation overhead involved, resulting in a lack of controlled assessments and an inability to showcase the merits of a contribution effectively.To overcome these challenges, our proposed framework enables an effortless combination of Bayesian Optimization components, and provides a diverse set of synthetic and real-world benchmarking tasks. Leveraging this flexibility, we implement 47 novel MCBO algorithms and benchmark them against seven existing MCBO solvers and five standard black-box optimization algorithms on ten tasks, conducting over 4000 experiments. Our findings reveal a superior combination of MCBO primitives outperforming existing approaches and illustrate the significance of model fit and the use of a trust region.

This paper introduces a modular framework for Mixed-variable and Combinatorial Bayesian Optimization (MCBO) to address the lack of systematic benchmarking and standardized evaluation in the field. Current MCBO papers often introduce non-diverse or non-standard benchmarks to evaluate their methods, impeding the proper assessment of different MCBO primitives and their combinations. Additionally, papers introducing a solution for a single MCBO primitive often omit benchmarking against baselines that utilize the same methods for the remaining primitives. This omission is primarily due to the significant implementation overhead involved, resulting in a lack of controlled assessments and an inability to showcase the merits of a contribution effectively.To overcome these challenges, our proposed framework enables an effortless combination of Bayesian Optimization components, and provides a diverse set of synthetic and real-world benchmarking tasks. Leveraging this flexibility, we implement 47 novel MCBO algorithms and benchmark them against seven existing MCBO solvers and five standard black-box optimization algorithms on ten tasks, conducting over 4000 experiments.

We consider the problem of optimising an expensive-to-evaluate grey-box objective function, within a finite budget, where known side-information exists in the form of the causal structure between the design variables. Standard black-box optimisation ignores the causal structure, often making it inefficient and expensive. The few existing methods that consider the causal structure are myopic and do not fully accommodate the observation-intervention trade-off that emerges when estimating causal effects. In this paper, we show that the observation-intervention trade-off can be formulated as a non-myopic optimal stopping problem which permits an efficient solution. We give theoretical results detailing the structure of the optimal stopping times and demonstrate the generality of our approach by showing that it can be integrated with existing causal Bayesian optimisation algorithms. Experimental results show that our formulation can enhance existing algorithms on real and synthetic benchmarks.

We propose functional causal Bayesian optimization (fCBO), a method for finding interventions that optimize a target variable in a known causal graph. fCBO extends the CBO family of methods to enable functional interventions, which set a variable to be a deterministic function of other variables in the graph. fCBO models the unknown objectives with Gaussian processes whose inputs are defined in a reproducing kernel Hilbert space, thus allowing to compute distances among vector-valued functions. In turn, this enables to sequentially select functions to explore by maximizing an expected improvement acquisition functional while keeping the typical computational tractability of standard BO settings. We introduce graphical criteria that establish when considering functional interventions allows attaining better target effects, and conditions under which selected interventions are also optimal for conditional target effects. We demonstrate the benefits of the method in a synthetic and in a real-world causal graph.

How should we intervene on an unknown structural equation model to maximize a downstream variable of interest? This setting, also known as causal Bayesian optimization (CBO), has important applications in medicine, ecology, and manufacturing. Standard Bayesian optimization algorithms fail to effectively leverage the underlying causal structure. Existing CBO approaches assume noiseless measurements and do not come with guarantees. We propose the model-based causal Bayesian optimization algorithm (MCBO) that learns a full system model instead of only modeling intervention-reward pairs. MCBO propagates epistemic uncertainty about the causal mechanisms through the graph and trades off exploration and exploitation via the optimism principle. We bound its cumulative regret, and obtain the first non-asymptotic bounds for CBO. Unlike in standard Bayesian optimization, our acquisition function cannot be evaluated in closed form, so we show how the reparameterization trick can be used to apply gradient-based optimizers. The resulting practical implementation of MCBO compares favorably with state-of-the-art approaches empirically.