Prediction Bottlenecks Don't Discover Causal Structure (But Here's What They Actually Do)

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

We introduce CausaLab, a scalable environment for evaluating interactive causal discovery by LLM agents. Unlike prior evaluations, CausaLab evaluates both whether an agent can solve a problem using causal evidence and whether its answer is grounded in a faithful recovered causal mechanism. Each episode places an agent in a synthetic laboratory: it receives prior measurement records, intervenes on a manipulator crystal, and predicts the resonance frequency of a held-out reactor crystal governed by the same mechanism. The hidden data-generating process is a randomly sampled structural causal model (SCM), so success requires recovering both a causal graph and structural equations rather than recalling prior knowledge. Experiments show a persistent gap between prediction and mechanism recovery: in the purely observational 6-node setting, GPT-5.2-high reaches 92% task accuracy but only 0.471 all-edge $F_1$. Mixed observation-intervention strategies improve structural fidelity, while pure intervention remains difficult even for strong agents. We identify premature stopping as a major weakness and show that consistency verification mitigates it. CausaLab therefore separates predictive success from causal understanding and exposes current LLM agents' limits as experimental causal reasoners.

Most causal benchmarks for language models score local answers or graph structure. We introduce ReplaySCM, a 1,300 item benchmark for executable causal mechanism induction from finite interventional evidence. Each item contains binary worlds generated by a latent fully observed acyclic Boolean structural causal model (SCM). A system must output a mechanism map in a restricted Boolean DSL; the submission is parsed, checked for legality and acyclicity, and replayed on training and held-out intervention worlds. Scoring uses replay behavior rather than formula strings, so syntactically different mechanisms receive credit when they behave correctly. ReplaySCM varies the structural information disclosed to the model through Ordered, Block-order, Hidden-order, and Hidden-roots settings, and includes Alternative-SCM tasks that supply a valid reference SCM and ask for a semantically distinct alternative that fits the training worlds, together with a separating intervention and witness. Frontier LLMs infer parts of the functional-parent structure, but held-out replay drops sharply when order or root structure is hidden. We also evaluate a matched support-audit ladder: Original, Extra Worlds, and Counterexample Audit (CEx), that raises mean local predecessor-pattern coverage from 0.8949 to 0.9815 to 1.0; under the audited searches, no discovered semantic alternative remains consistent with the training worlds. The Ordered/Hidden-order gap persists under this stronger evidence. ReplaySCM complements answer-level causal reasoning and graph-discovery benchmarks by evaluating executable replay generalization from finite interventional evidence, without claiming unique identification of the latent SCM.