Mechanism Plausibility in Generative Agent-Based Modeling

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.

Agent-based models (ABMs) rely on simple, explicit and reproducible rules for individual decision making, while complex collective behavior emerges from interactions among agents. Recent advances in large language models (LLMs) make it tempting to replace, enrich, or perturb these rules with LLM-based agentic capabilities. However, this raises a methodological question: how does introducing LLM-driven decisions affect the reliability, computational cost, and behavior of ABM simulations? We investigate this for Mesa ABM models, a popular Python library for ABMs, analyzed by statistical model checking. Building on Mesa's integration with the statistical model checker MultiVeStA, we extend the classical Schelling segregation model with a hybrid population: ordinary agents classify neighbors using the standard symbolic rule, while one agent delegates this task to an LLM through tool calls. The LLM-enabled agent receives natural-language descriptions of neighboring agents and invokes tools that increment counters of similar/different neighbors; these counters determine its happiness according to the original Schelling dynamics. This provides a minimal but controlled setting where the semantic, operational, and computational behavior of LLM-based decisions can be studied inside an otherwise standard ABM. We report preliminary experiments with locally served LLMs of different sizes, showing that smaller models may fail simple semantic classification experiments or become operationally unusable during repeated tool-call generation, while larger tested models pass these preliminary checks. We discuss how statistical model checking can estimate classical ABM observables and quantify the impact of introducing agentic LLM components into simulation models.

Large Language Models (LLMs) can generate natural language explanations that rationalize their own decisions, a phenomenon commonly referred to as self-explanations. Such explanations have emerged as a promising direction for explainable artificial intelligence (XAI), particularly for interpreting LLM behavior. However, while self-explanations often appear plausible, whether they faithfully reflect a model's underlying reasoning process remains an open question. In this opinion paper, we argue that self-explanations can be highly plausible, questionably faithful, and yet highly actionable. From a traditional XAI perspective, we identify the limitations of standard evaluation protocols for LLM-generated self-explanations and propose practical guidelines for assessing their plausibility and faithfulness.Moreover, we argue that evaluation should extend beyond these criteria to actionability, highlighting applications of LLM rationalization capabilities that support informed decision-making and appropriate action across diverse stakeholders.