Automated simulator construction requires distributional fidelity, distinguishing it from generic code generation. We identify two failure modes in long-horizon LLM agents: contextual drift and optimization instability arising from conflating structural and parametric errors. We propose SOCIA-EVO, a dual-anchored evolutionary framework. SOCIA-EVO introduces: (1) a static blueprint to enforce empirical constraints; (2) a bi-level optimization to decouple structural refinement from parameter calibration; and (3) a self-curating Strategy Playbook that manages remedial hypotheses via Bayesian-weighted retrieval. By falsifying ineffective strategies through execution feedback, SOCIA-EVO achieves robust convergence, generating simulators that are statistically consistent with observational data. SOCIA-EVO’s code and data are available here: https://github.com/cruiseresearchgroup/SOCIA/tree/evo.

Natural language interaction has long served as the primary medium through which humans exchange ideas. A key enabler of this communication is the human capacity for Theory of Mind (ToM)—the ability to infer and align with the mental states of others. ToM is usually modeled as components of desires, beliefs, and intentions. Research in linguistics and psychology has shown that people oftentimes reveal their ToM through pragmatic aspects of language. Considering the advancements in natural language generation and perception that Large Language Models (LLMs) have made in recent years, a critical question arises in relation to ToM: can LLM-powered agents develop similar abilities for inferring mental states during natural language communication? This study investigates the extent to which open-source LLaMA models can represent and retain ToM-related constructs, and whether these internal representations contribute to a coherent mental state modeling in a given conversation. Additionally, we explore the potential for manipulating ToM-related information to generate more aligned responses. Empirical evaluations of LLaMA-3 models (3B and 8B) demonstrate that ToM-informed alignment improves response quality, achieving win rates of 63% and 67%, respectively. These findings suggest that integrating ToM principles can enhance alignment in LLM-based conversational agents. For further details, refer to the [code repository](https://github.com/cruiseresearchgroup/ToM_and_Alignment).