Simulating group-level user behavior enables scalable counterfactual evaluation of merchant strategies without costly online experiments. However, building a trustworthy simulator faces two structural challenges. First, information incompleteness causes reasoning-based simulators to over-rationalize when unobserved factors such as offline context and implicit habits are missing. Second, mechanism duality requires capturing both interpretable preferences and implicit statistical regularities, which no single paradigm achieves alone. We propose Policy-Guided Hybrid Simulation (PGHS), a dual-process framework that mines transferable decision policies from behavioral trajectories and uses them as a shared alignment layer. This layer anchors an LLM-based reasoning branch that prevents over-rationalization and an ML-based fitting branch that absorbs implicit regularities. Group-level predictions from both branches are fused for complementary correction. We deploy PGHS on Meituan with 101 merchants and over 26,000 trajectories. PGHS achieves a group simulation error of 8.80%, improving over the best reasoning-based and fitting-based baselines by 45.8% and 40.9% respectively.
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.
Large Language Model (LLM) agents are increasingly deployed in settings where they interact with a wide variety of people, including users who are unclear, impatient, or reluctant to share information. However, collecting real interaction data at scale remains expensive. The field has turned to LLM-based user simulators as stand-ins, but these simulators inherit the behavior of their underlying models: cooperative and homogeneous. As a result, agents that appear strong in simulation often fail under the unseen, diverse communication patterns of real users. To narrow this gap, we introduce Persona Policies (PPol), a plug-and-play control layer that induces realistic behavioral variation in user simulators while preserving the original task goals. Rather than hand-crafting personas, we cast persona generation as an LLM-driven evolutionary program search that optimizes a Python generator to discover behaviors and translate them into task-preserving roleplay policies. Candidate generators are guided by a multi-objective fitness score combining human-likeness with broad coverage of human behavioral patterns. Once optimized, the generator produces a diverse population of human-like personas for any task in the domain. Across tau^2-bench retail and airline domains, evolved PPol programs yield 33-62% absolute gains in fitness score over the baseline simulator. In a blinded evaluation, annotators rated PPol-conditioned users as human 80.4% of the time, close to real human traces and nearly twice as frequently as baseline simulators. Agents trained with PPol are more robust to challenging, out-of-distribution behaviors, improving task success by +17% relative to training only on existing simulated interactions. This offers a novel approach to strengthen simulator-based evaluation and training without changing tasks or rewards.
Using offline datasets to evaluate conversational agents often fails to cover rare scenarios or to support testing new policies. This has motivated the use of controllable user simulators for targeted, counterfactual evaluation, typically implemented by prompting or fine-tuning large language models. In this work, we formalize controllable simulation as a causal inference problem. By bridging natural language evaluation with off-policy evaluation methodology, we show that the standard practice of training simulators via supervised fine-tuning on post-hoc trajectory labels yields a structurally biased model. Specifically, these labels are inextricably coupled to the data-generating behavior policy, injecting a look-ahead bias that breaks causal consistency. Furthermore, we prove that under policy shift this failure causes the variance of evaluation metrics to explode geometrically, a phenomenon we term controllability collapse. To restore causal consistency, we establish theoretical conditions for accurate simulation and propose practical training mitigations: a priori controls, step-wise dynamic controls, and direct policy-conditioned learning. Empirical evaluation confirms that while standard global controls distort conversational distributions and collapse behavioral diversity, our causally grounded simulators eliminate look-ahead bias, preserve natural variance, and exhibit robust zero-shot generalization to unseen agent behaviors.