Causal Bayesian Optimization: Foundations, Methods, and Applications

Bayesian optimization is a popular way to optimize expensive systems, where every experiment, simulation, or intervention costs time or money. In its standard form, it treats the variables we control as plain inputs to a black box and cannot tell apart mere correlation from a real cause and effect. Causal Bayesian optimization closes part of this gap by using a known causal graph together with observational data to decide which variables are worth intervening on. Existing methods, however, learn the effect of each possible intervention almost in isolation, even though in a causal system these effects usually share the same underlying mechanisms. We propose graph-coupled causal Bayesian optimization, which ties the different intervention effects together through the uncertainty we have about a small set of shared causal parameters. The result is a causal kernel that lets evidence collected from one intervention improve our estimate of related interventions. For identifiable linear Gaussian causal models, we show that this kernel has low rank, bounded by the number of shared parameters rather than by the size of the intervention menu. This in turn yields an information-gain bound that grows only logarithmically in the optimization horizon, and a regret bound that cleanly separates three sources of error: optimization, causal estimation, and the choice of which intervention sets to consider. We also describe nonlinear and adaptive extensions. Across theory-aligned Gaussian systems, shared-mechanism stress tests, and standard causal optimization benchmarks, the method keeps the benefits of causal Bayesian optimization while transferring information across related interventions, with the clearest gains when direct interventions on the target's parents are unavailable and sparse interventional data must be reused across a large family of candidate interventions.

Causal bandits exploit structural relationships among variables to share information across interventions and accelerate the identification of high-reward decisions. In many applications, however, some variables cannot be directly manipulated, even though they influence the reward and provide useful information about the underlying causal system. We study contextual causal bandits with non-manipulable variables, where context variables are observed before action selection and additional variables are observed after each intervention. Assuming a known causal graph without latent confounding, we adopt a Bayesian formulation in which the conditional probability tables of the observational distribution constitute the unknown parameter. This representation allows observations collected under one intervention to update reward estimates for other interventions through their shared causal mechanisms. We develop causal variants of Thompson Sampling and Information-Directed Sampling (IDS) for this setting. For Thompson Sampling, we establish an entropy-dependent sublinear Bayesian regret bound. For IDS, we derive an entropy-dependent regret bound that explicitly quantifies the additional error introduced by Monte Carlo approximation of the expected regret and information gain; when these quantities are available exactly, the bound recovers the standard sublinear IDS rate. The dependence of these guarantees on the action-set size is worst-case: our model contains the standard multi-armed bandit as a special case. We further provide high-probability confidence bounds for the Monte Carlo estimates. Experiments on synthetic causal bandit tasks show that the proposed methods outperform causal and non-causal baselines by effectively exploiting information shared across interventions.

Causal discovery is a cornerstone of scientific reasoning, yet whether large language models can perform it reliably remains an open question. Recent benchmarks show that even fine-tuned models plateau on simple causal graphs and degrade as complexity grows, but why they fail has not been established. We prove the failure is fundamental: supervised fine-tuning, direct preference optimization, and in-context learning all produce predictors that cannot distinguish between causal graphs generating similar observational data, and any attempt to do so requires the model's internal representations to grow unboundedly, violating the very conditions under which these methods work. We formalize this as a kernel obstruction theorem, establishing that the limitation is intrinsic to the learning paradigm, \emph{not any particular model or dataset}. We propose Agentic Causal Bayesian Optimization (A-CBO), wherein a frozen language model serves as an interventional oracle answering targeted queries about intervention effects, while an external Bayesian loop concentrates beliefs over candidate graphs in logarithmically many rounds. Because the decision operates outside the space where the obstruction applies, A-CBO provably converges while the underlying model remains unchanged. On Corr2Cause, A-CBO matches fine-tuned baselines without any training. On Extended Corr2Cause, a new benchmark scaling to 24 variables with 18K test samples, A-CBO significantly outperforms both fine-tuning and preference optimization, with the advantage growing