The Butterfly Effect in LLM Social Simulations: From Architecture Sensitivity to Robustness Audits

The scientific claims drawn from LLM social simulations should be no stronger than the robustness audits that support them. Generative agents bring new expressive power to agent-based modeling, enabling simulations of collective social processes like cooperation, polarization, and norm formation. Yet they also introduce complexity through additional architectural choices, such as agent specification, memory representation, interaction protocols, and environment design. Small perturbations that appear minor to researchers can cascade into macro-level outcomes through repeated interaction, creating a "butterfly effect." Consequently, scientific claims drawn from LLM social simulations may reflect implementation artifacts rather than the social mechanisms being modeled. We support this position with two case studies: a repeated Prisoner's Dilemma and a social media echo chamber simulation. Across multiple models, minor perturbations in persona format and game-instruction framing shift cooperation rates by up to 76 percentage points, while network homophily and hub assignment produce significant and consistent shifts in polarization metrics. We also find that sensitivity is unevenly distributed across both architectural choices and model families: the same perturbation that produces the 76 pp shift in one frontier model only shifts another by 1 pp. Robustness is therefore a property that should be measured per claim and per model, not assumed. To address this validation gap, we introduce TRAILS (Taxonomy for Robustness Audits In LLM Simulations), a robustness-audit taxonomy spanning three levels of simulation design: agent (micro-level), interaction (meso-level), and system (macro-level). We call for robustness to become a first-order validation requirement before LLM social simulations are used to explain mechanisms, evaluate interventions, or inform decisions.

The integration of Large Language Models (LLMs) into social simulation has generated enthusiasm but also raises methodological and epistemological challenges. This critical review examines LLMs as cognitive or decision-making components of simulated agents from a computational social science perspective. We argue that their behavioral and epistemic limitations can become systemic vulnerabilities when scaled to multi-agent societies. We map the evolving landscape of LLM-driven platforms, from narrative sandboxes to population-scale simulations, and develop a framework for analyzing the Micro-to-Macro Validity Gap: the propagation, amplification, or contraction of micro-level limitations-including hallucinations, stochastic inconsistency, representational biases, and alignment effects-into agent-level distortions (e.g., persona convergence) and macro-level risks (e.g., artificial consensus and behavioral homogenization). We also highlight evaluative vulnerabilities such as the Fluency Fallacy and automation bias. We identify contexts where LLM-based agents offer operational value, including serious games, participatory environments, and exploratory modeling, distinguishing these uses from confirmatory research with unconstrained models and precise social forecasting. Finally, we examine theory-driven hybrid architectures embedding LLMs in explicit, mechanistic, and reproducible Agent-Based Modeling (ABM) frameworks. While promising, these architectures do not guarantee epistemic control: validity requires multi-level evaluation of environmental dynamics, individual behavior, cross-level interactions, and aggregate outcomes. They also remain vulnerable to physics washing.

Large language models (LLMs) are increasingly used to simulate human collective behavior, yet claims that such simulations are human-like remain largely untested. We conducted a systematic audit (pre-registered on OSF) of LLM-based social simulations across four databases (Scopus, IEEE Xplore, ACM Digital Library, and arXiv). Across 576 studies reported in 350 recent papers, we applied six methodological evaluations: agent Profile, Interaction, Memory, Minimal-Control, Unawareness, and Realism (PIMMUR). Coding every study against pre-specified rules, we revealed that PIM were met more often than MUR. Frontier LLMs correctly identified the underlying social experiment in 65.2% of cases, and 50.6% of prompts imposed constraints that pre-determined the outcome. These compliance rates are upper bounds, because incomplete methodological reporting (for example, unreleased prompts) limits the available evidence. Reproducing five representative experiments (e.g., opinion dynamics), we found that reported collective phenomena often vanish or reverse once PIMMUR principles are enforced, indicating that many "emergent" behaviors are methodological artifacts rather than genuine social dynamics. Current LLM simulations may therefore capture model-specific biases rather than universal features of human social behavior, raising concerns about their use as scientific proxies for human society.