Active Causal Discovery Benchmark: Evaluating LLM Agents Under Budgeted Interventions

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.

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, 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

LLM agents can now run causal discovery algorithms on a dataset and report what comes out. Whether they do more than that, such as noticing where an algorithm went wrong and fixing it with further tests, is hard to tell from current benchmarks. Most of them give the variables meaningful names, and an LLM shown only the names of the Tübingen cause-effect pairs already gets 99% of the directions right. With the names removed, the data are usually clean enough that picking a better algorithm than PC closes most of the gap. We introduce Heuresis, a benchmark of anonymous simulated datasets whose mechanisms range from linear Gaussian to heavy-tailed. For each family of datasets it separates what a better existing algorithm can gain from what only a closer look at the data can gain, and it traces every edge an agent changes. Every family leaves a gap that none of the algorithms, the router and the two causal-discovery foundation models we ran can close, so a score above the best chosen algorithm has to come from using the data. We instantiate the benchmark with an agent harness and three LLMs, GPT-6.1 Sol, Claude Opus 5.5 and Qwen 3.8 Flash. GPT-6.1 Sol surpasses the best chosen algorithm on all six families, by 14% adjacency F1 on the most difficult one, and Claude Opus 5.5 does so by 7.4% there. A third of the true edges the two agents restore on the two hardest families appear in no algorithm's output. The code and data will be publicly released to facilitate future work.