LLM-Guided Heuristic Design from Simulation Traces: A Case Study in Dynamic Production and AGV Scheduling
Authors: Jinbo Li, Chuanhao Li
Organizations: Department of Industrial Engineering, Tsinghua University
Abstract
Simulation-based optimization (SBO) evaluates executable policies under stochastic dynamics, but most methods treat the simulator as a black box: aggregate scores rank candidates without revealing why they fail or which policy logic should change. We present an LLM-guided heuristic design framework that uses repeated simulation for selection and event-level traces for diagnosis. Each incumbent is assessed through multiple replications, while replaying its lowest-scoring one produces a queryable trace. A manager agent formulates bottleneck hypotheses from this evidence, and editing agents implement parallel code-level revisions. After execution checks and repeated evaluation, best-so-far selection retains only improvements. LLM revision occurs between evaluation batches, while a fixed policy controls each simulation run. We evaluate the framework in a discrete-event simulation of dynamic production and automated guided vehicle (AGV) scheduling. Across five independent optimization runs with Gemini-3.1-Pro, final mean scores averaged 77.51 on the simulator's 0-100 scale. In the highest-scoring run, trace-based diagnoses motivated proactive charging, distance-aware AGV assignment, and rebalanced dispatch priorities, raising the best-so-far mean score from 62.49 to 78.61. On 100 matched seeds, the best final policy outscored representative rolling-MILP, rule-based, and metaheuristic policies on every seed and retained its advantage under random faults without re-optimization. After separate re-optimization for a longer horizon and variable order interarrival times, the resulting policies again outscored all baselines. Ablations with two LLM backbones showed that removing either parallel candidate generation or trace-database access reduced final mean scores. These results show that simulation traces can guide targeted code-level policy improvement in complex simulation-based scheduling.
LLM-based automatic heuristic design has shown promise for generating executable heuristics for combinatorial optimization, but existing methods mainly rely on delayed endpoint performance. We propose a \emph{teacher-aware evolutionary framework} that uses independently trained learned optimization policies as behavioral teachers. Instead of deploying or imitating the teacher, our method queries it on states visited by candidate heuristic programs and uses its action preferences as local feedback for evolution. The resulting search discovers static executable heuristics guided by both task performance and teacher-derived behavioral signals. Experiments on scheduling, routing, and graph optimization benchmarks show that our method improves over performance-driven LLM heuristic evolution baselines while requiring no neural inference at deployment. These results suggest that learned optimization policies can be repurposed as behavioral feedback sources for automatic heuristic discovery.
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. The code and data of SOCIA-EVO are available here: https://github.com/cruiseresearchgroup/SOCIA/tree/evo.
Scalable AI agents training relies on interactive environments that faithfully simulate the consequences of agent actions. Manually crafted environments are expensive to build, brittle to extend, and fundamentally limited in diversity. A promising direction is to replace manually crafted environments with LLM-simulated counterparts. However, this paradigm hinges on an unexamined core assumption: LLMs can accurately simulate environmental feedback. In practice, LLM-simulated environments suffer from hallucinations, logical inconsistencies, and silent state drift failures that corrupt agent reward signals and compound the construction costs that the paradigm was designed to eliminate. To address this gap, we propose EnvSimBench with four contributions: 1) We provide the first formal definition and operationalization of Environment Simulation Ability (EnvSim Ability) as a quantifiable research objective. 2) We construct EnvSimBench, a rigorous benchmark covering 400 samples across 167 diverse environments, equipped with verifiable labels and fine-grained difficulty stratification along three axes. 3) Systematic evaluations reveal that all state-of-the-art language models suffer from a universal state change cliff: they achieve near-perfect accuracy on tasks when the environment state remains invariant, yet fail catastrophically when multiple states need simultaneous updates. This finding exposes EnvSim Ability as a critical yet largely unaddressed capability gap. 4) We design a constraint-driven simulation pipeline that substantially reduces hallucination, boosts environment synthesis yield by 6.8%, and cuts costs by over 90%. Overall, EnvSimBench serves as both a diagnostic framework and a practical optimization path for reliable LLM-based environment simulation, establishing a foundation for scalable agent training. Code and data are available at https://github.com/cookieApril/EnvSimBench