Human Adults and LLMs as Scientists: Who Benefits from Active Exploration?

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.

Extracting abstract causal structures and applying them to novel situations is a hallmark of human intelligence. While Large Language Models (LLMs) and Vision Language Models (VLMs) have shown strong performance on a wide range of reasoning tasks, their capacity for interactive causal learning -- inducing latent structures through sequential exploration and transferring them across contexts -- remains uncharacterized. Human learners accomplish such transfer after minimal exposure, whereas classical Reinforcement Learning (RL) agents fail catastrophically. Whether state-of-the-art Artificial Intelligence (AI) models possess human-like mechanisms for abstract causal structure transfer is an open question. Using the OpenLock paradigm requiring sequential discovery of Common Cause (CC) and Common Effect (CE) structures, here we show that models exhibit fundamentally delayed or absent transfer: even successful models require initial environmental-specific mapping -- what we term environmental grounding -- before efficiency gains emerge, whereas humans leverage prior structural knowledge from the very first solution attempt. In the text-only condition, models matched or exceeded human discovery efficiency. In contrast, visual information -- in both the image-only and text-and-image conditions -- overall degraded rather than enhanced performance, revealing a broad reliance on symbolic processing rather than integrated multimodal reasoning. Models further exhibited systematic CC/CE asymmetries absent in humans, suggesting heuristic biases rather than direction-neutral causal abstraction. These findings reveal that large-scale statistical learning does not produce the decontextualized causal schemas underpinning human analogical reasoning, establishing grounding-dependent transfer as a fundamental limitation of current LLMs and VLMs.