Limitations of Automated Simulatability: LLM Simulators Can Bypass Explanations

Natural-language explanations are often treated as a unified interface for understanding model behavior, but different explanation sources may support simulation in different ways. This paper compares two families of explanations for question answering models: verbalized feature attributions and self-generated rationales. We evaluate them under a shared counterfactual simulation setting, using an LLM judge as predictor and measuring whether it can better predict a model's answers to follow-up questions when given its explanation. Across multiple instruction-tuned models, we analyze how explanation source, verbalization strategy, and feature granularity affect the simulatability of explanations. Our results show that explanation format and granularity affect simulatability: attribution-based explanations and self-generated rationales differ in how much they improve counterfactual prediction, with effects that vary across models and formats.

Large language models are increasingly used as social simulators, including as synthetic survey respondents. Most evaluations ask whether simulated outcomes resemble human outcomes. We argue that this is necessary but too weak: a simulator can match the final answer while using the wrong rationale-derived reason pattern. We study this problem through a 94-person sunscreen concept test in which each respondent evaluated three product concepts and wrote open-ended rationales. We map those rationales into signed reason states $Z$, where positive signs support adoption and negative signs block it. This gives a practical audit: holding respondent descriptors $D$, category context $K$, and concept treatment $X$ fixed, do human rationale-derived reasons help predict behavior $Y$, and can an LLM simulate the same reason state without seeing the human rationale or outcome? Human rationale-derived reasons substantially improve held-out prediction of purchase intent. LLM-simulated reasons are more brittle: they often sound plausible, but frequently echo the concept board rather than recover the respondent's acceptance or rejection path. The paper contributes an evaluation framework for social simulators. Reason states do not identify natural causal effects by themselves, but they provide an interpretable test of whether a simulator's stated reasons align with human evidence.

Scientific simulators are increasingly being integrated into LLM-driven systems for high-stakes simulation-driven decision-making. However, existing frameworks primarily use LLMs to generate, calibrate, or execute simulators, treating them as black-box interfaces rather than as structured mechanistic systems that can be reasoned about. As a result, current approaches lack the ability to identify, represent, and reason about the assumptions and mechanisms underlying simulator behavior, limiting transparency, auditability, and decision justification. We introduce MechSim, a mechanism-grounded neuro-symbolic reasoning framework for executable scientific simulators. Unlike prior neuro-symbolic approaches that primarily reason over static symbolic structures, MechSim enables LLM agents to reason about the mechanisms, assumptions, and execution behavior of scientific simulators. Our framework represents simulators through a shared structured schema capturing assumptions, variables, mechanism dependencies, and execution traces. On top of this representation, LLM agents operate as constrained reasoning engines that generate structured, evidence-grounded explanations linking simulator outcomes to their underlying mechanisms. We evaluate our approach across multiple high-stakes domains and show that it improves mechanism-level explanation quality, simulator analysis, and downstream decision-making reliability.