Do LLMs Understand Sequential Structure? A Controlled Study of Inference and Generation

Large language models (LLMs) are increasingly deployed as decision-making agents in high-stakes domains and as imitators of human behavior in the social and behavioral sciences. Yet how closely LLMs mirror human decision-making remains poorly understood. This gap is critical: misalignment could produce harmful outcomes in practice, while failure to replicate human behavior renders LLMs ineffective as social simulators. Here, we address this gap by replicating large-scale game-theoretic experiments and by introducing a systematic prompting and probing framework for machine-behavioral evaluation. We test three open models typically used to power agents (Llama, Mistral, and Qwen). Across 121 dyadic games spanning four classical game types, Llama reproduces human cooperation patterns with high fidelity, while Qwen aligns closely with Nash equilibrium predictions. Characterizing models through behavioral phenotyping, we find that humans and Llama share an envious decision profile, while Qwen and Mistral exhibit different profiles. An attention-based analysis of payoff salience reveals Llama processes payoff information in a structured, layer-dependent manner absent in Qwen and Mistral, suggesting a mechanistic basis for its closer alignment with human behavior. Population-level behavioral replication is achieved without persona-based prompting, simplifying the simulation process. Extending the experimental parameter space beyond the original human-tested games, we generate and preregister testable hypotheses for novel game configurations. Our findings demonstrate appropriately configured LLMs can replicate aggregate human behavioral patterns, exhibit human-like decision phenotypes, and enable systematic exploration of unexplored experimental spaces, offering a complementary approach to traditional behavioral research that generates new empirical predictions about human social decision-making.

Large language models (LLMs) are increasingly tasked with strategic decision-making under incomplete information, such as in negotiation and policymaking. While LLMs can excel at many such tasks, they also fail in ways that are poorly understood. We shed light on these failures by uncovering two fundamental gaps in the internal mechanisms underlying the decision-making of LLMs in incomplete-information games, supported by experiments with open-weight models Llama 3.1, Qwen3, and gpt-oss. First, an observation-belief gap: LLMs encode internal beliefs about latent game states that are substantially more accurate than their own verbal reports, yet these beliefs are brittle. In particular, the belief accuracy degrades with multi-hop reasoning, exhibits primacy and recency biases, and drifts away from Bayesian coherence over extended interactions. Second, a belief-action gap: The implicit conversion of internal beliefs into actions is weaker than that of the beliefs externalized in the prompt, yet neither belief-conditioning consistently achieves higher game payoffs. These results show how analyzing LLMs' internal processes can expose systematic vulnerabilities that warrant caution before deploying LLMs in strategic domains without robust guardrails.

This paper examines the reasoning capabilities of Large Language Models (LLMs) from a novel perspective, focusing on their ability to operate within formally specified, rule-governed environments. We evaluate four LLMs (Gemini 2.5 Pro and Flash variants, Llama 3.3 70B and GPT-OSS 120B) on a suite of forward-simulation tasks-including next / multistep state formulation, and legal action generation-across a diverse set of reasoning problems illustrated through General Game Playing (GGP) game instances. Beyond reporting instance-level performance, we characterize games based on 40 structural features and analyze correlations between these features and LLM performance. Furthermore, we investigate the effects of various game obfuscations to assess the role of linguistic semantics in game definitions and the impact of potential prior exposure of LLMs to specific games during training. The main results indicate that three of the evaluated models generally perform well across most experimental settings, with performance degradation observed as the evaluation horizon increases (i.e., with a higher number of game steps). Detailed case-based analysis of the LLM performance provides novel insights into common reasoning errors in the considered logic-based problem formulation, including hallucinated rules, redundant state facts, or syntactic errors. Overall, the paper reports clear progress in formal reasoning capabilities of contemporary models.