Cross-Centaur: Modeling Individual Decision-Making Across Psychological Tasks with Language Models

Large language models (LLMs) are increasingly used as surrogates for human participants, but it remains unclear which models best capture human behavior and why. To address this, we introduce Psych-201, a novel dataset that enables us to measure behavioral alignment at scale. We find that post-training -- the stage that turns base models into useful assistants -- consistently reduces alignment with human behavior across model families, sizes, and objectives. Moreover, this misalignment widens in newer model generations even as base models continue to improve. Finally, we find that persona-induction -- a popular technique for eliciting human-like behavior by conditioning models on participant-specific information -- does not improve predictions at the level of individuals. Taken together, our results suggest that the very processes that are currently employed to turn LLMs into useful assistants also make them less accurate models of human behavior.

Large language models fine-tuned on human behavioural data have emerged as general-purpose cognitive proxies, but the scale this requires, and whether these models process task structure or exploit statistical shortcuts, remain open questions. We train fourteen models from 135M to 14B parameters across four architecture families on Psych-101, a dataset of 10.7 million trial-level choices from 160 experiments. For in-distribution simulations, scale barely matters. The models fall within a narrow band, as though against a ceiling, and 0.6B to 1B parameters suffice to match a 70B baseline on held-out participants. Out-of-distribution, that band opens into a markedly steeper scaling gradient, with larger models clearly advantaged in generalisation to novel task structure. To determine what information these models use, we run two diagnostics. We progressively strip four prompt channels -- task instructions, experimental stimuli, outcome feedback, and choice history -- across 27 experiments, and permute trial order. Masking the content of stimuli and feedback destroys 75.7% of learned information and pushes models below chance, demonstrating that choice history alone does not account for performance. Permutation reveals invariance on tasks with independent trials but sensitivity where trial order is determined by prior responses. Small cognitively fine-tuned models therefore show promise as noise ceiling estimators for psychological experiments, though their scope remains bounded by the paradigms seen in training.

While Large Language Models (LLMs) can convincingly simulate personas in explicit self-reports, they often deviate in implicit behavioral decisions, revealing a substantial Knowledge-Decision Gap ($G_{\mathrm{KD}}$). Existing benchmarks struggle to measure this discrepancy due to limited construct validity, multidimensional entanglement, and distributional biases in LLM-based evaluation. To address these issues, we propose ActTraitBench, a human-grounded evaluation framework for measuring personality consistency in LLMs. Grounded in empirical human data, ActTraitBench establishes one-to-one mappings between psychometric facets and behavioral paradigms and applies Distributional Calibration via Quantile Mapping to reduce distributional mismatch between LLM-judge scores and human responses. Experiments on 14 mainstream LLMs reveal substantial knowledge-decision gaps and show that assigned personas are reflected more consistently in self-reports than in behavioral decisions for most evaluated models. To mitigate this gap, we further introduce the Chain of Cognitive Alignment (CoCA), an inference-time intervention that reduces $G_{\mathrm{KD}}$ for 12 of the 13 models with paired results. Code and resources are available at https://github.com/Selina233/ActTraitBench.