Are LLM Agents Behaviorally Coherent? A Latent Profiling Approach for Social Simulation

Large language models (LLMs) are increasingly used as agents in simulations of social systems, yet it remains unclear when their behavior can be interpreted as a faithful proxy for human decision-making. Here we test LLM agents against a direct empirical benchmark: a large-scale networked Prisoner's Dilemma experiment with human participants. Using the same interaction protocol, payoff structure, and network topologies, we compare nine open-weight LLMs with the human data. The selected model reproduces several macro-level features of cooperation dynamics, including the early decline and later stabilization of cooperation. This aggregate agreement, however, does not extend uniformly to finer levels of behavior. LLM populations underestimate individual-level heterogeneity and generate conditional cooperation patterns that differ from those observed in humans. Adding a fraction of random agents improves some aspects of micro-level agreement, but does not remove the mismatch in decision rules. These findings reveal a macro--micro dissociation in LLM-based social agents: collective outcomes can appear human-like even when the underlying behavioral distributions and mechanisms are not. They suggest that validating LLM agents as human surrogates requires comparisons across aggregate dynamics, individual heterogeneity, and context-dependent decision rules, rather than outcome-level agreement alone.

Machine learning can predict human behavior well when substantial structured data are available for well-defined outcomes. Such models are typically outcome-specific, however, requiring training data for each target outcome, limiting their applicability to new domains. We test whether large language models (LLMs) can relax these requirements by using self-report data to build attitudinal and behavioral simulations, or "generative agents," that can predict responses across outcomes without outcome-specific training data. Using data from a diverse national sample of 1,052 Americans, we built agents from (i) two-hour, semi-structured interviews elicited using the American Voices Project interview schedule, (ii) structured surveys including General Social Survey items and the Big Five personality inventory, or (iii) both sources combined. On held-out General Social Survey items, interview-only, survey-only, and combined agents achieved accuracies equal to 83%, 82%, and 86% of participants' own two-week test-retest consistency benchmark, respectively, compared with 74% for demographics-only agents. Combining interviews and surveys produced the highest accuracy, though gains over either source alone were modest, suggesting that predictive benefits from data begin to asymptote once the model has observed sufficient evidence within a domain. We find that these agents also predict personality traits, economic-game behavior, and experimental responses, while reducing accuracy disparities across racial and ideological groups relative to demographics-only agents. Together, these results show that LLM agents grounded in qualitative or quantitative self-reports can support general-purpose simulation of individuals across outcomes, without requiring task-specific training data.

Anticipating LLM behavioral tendencies from low-cost psychometric probes is critical for safe deployment, but only if self-reports (SR) reliably predict behavior. Recent work documented substantial SR-behavior dissociation in LLMs, but relied on broad personality traits (Big 5) that predict specific behaviors weakly, even in humans. Furthermore, the isolation of conversational sessions combined with weak context matching left open whether LLMs truly lack coherence or whether the conditions needed to detect such coherence were not met. We contrast Big 5 with the Theory of Planned Behavior (TPB), which measures intention targeted to a specific behavior and predicts human behavior substantially better than broad traits. We run experiments across four behavioral tasks and 11 frontier LLMs, while also varying session context and identity induction. We find that SR-behavior coherence exists but is selective. 1) Within a shared conversation, the Theory of Planned Behavior reaches human-level coherence; Big 5 does not. 2) Across separate conversations, coherence survives only for behaviors anchored outside the immediate prompt, such as implicit bias shaped by training, and collapses when behavior is strongly primed by context, as with sycophancy. 3) Persona prompting makes self-reports more consistent across conversations, but does not bring behavior into alignment. These findings suggest that coarse personality frameworks, such as Big 5 may not be the best tools for testing deployment behavior. More task- and behavior-specific instruments are needed, and even these must be evaluated across tasks and contexts.