AI Agents Alone Are Not (Yet) Sufficient for Social Simulation

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.

Studies attempting to simulate human behavior with $\textit{Silicon Societies}$ grow in numbers while LLM-only social networks have started appearing outside of controlled settings. However, the design space of these networks remains under-studied, which contributes to a gap in validating model realism. To enable future works to make more informed design decisions, we perform a systematic analysis of the consequences and interactions of key design choices in simulated social networks, including the choice of base model used to model individual agents, and how they are connected to each other. Using surveys as a proxy for agent opinions, our findings suggest that the geometry of the design space is non-trivial, with some parameters behaving in additive ways while others display more complex interactions. In particular, the choice of the base LLM is the most important variable impacting the simulation outcomes.

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.