用轻量代理模型加速复杂系统仿真,同时实现可解释性分析。
Surrogate Modeling and Explainable Artificial Intelligence for Complex Systems: A Workflow for Automated Simulation Exploration
- 用少量实验数据训练轻量代理模型,快速逼近昂贵仿真结果。
- 可在秒级完成大规模探索,发现非线性关系与关键决策变量。
- 适合工程设计与社会环境模拟,提升模型透明度与可信度。
复杂系统日益依赖融合物理模型与经验模型的仿真驱动工程流程,但面临两大挑战:(1)高计算成本,精确探索需大量昂贵的仿真运行;(2)依赖黑箱组件时缺乏透明性与可靠性。本文提出一种工作流,通过在紧凑实验设计上训练轻量级代理模型,实现(i)对昂贵仿真器的快速低延迟近似,(ii)严格的不确定性量化,(iii)支持全局与局部可解释人工智能(XAI)分析。该工作流统一整合从工程设计到社会环境代理模型的各类仿真分析工具。本文提出对比方法与实用建议,支持连续与分类输入,结合全局效应与不确定性分析、局部归因,并评估不同代理模型间解释的一致性,从而诊断代理模型有效性并指导数据补充或模型优化。在两个对比案例中验证:混合电推进飞机多学科设计分析,以及城市隔离的代理模型。结果表明,代理模型与XAI结合可在秒级完成大规模探索,揭示非线性交互与涌现行为,识别关键设计与政策杠杆,并提示代理模型需更多数据或新架构的区域。
原文摘要 · Abstract (English)
Complex systems are increasingly explored through simulation-driven engineering workflows that combine physics-based and empirical models with optimization and analytics. Despite their power, these workflows face two central obstacles: (1) high computational cost, since accurate exploration requires many expensive simulator runs; and (2) limited transparency and reliability when decisions rely on opaque blackbox components. We propose a workflow that addresses both challenges by training lightweight emulators on compact designs of experiments that (i) provide fast, low-latency approximations of expensive simulators, (ii) enable rigorous uncertainty quantification, and (iii) are adapted for global and local Explainable Artificial Intelligence (XAI) analyses. This workflow unifies every simulation-based complex-system analysis tool, ranging from engineering design to agent-based models for socio-environmental understanding. In this paper, we proposea comparative methodology and practical recommendations for using surrogate-based explainability tools within the proposed workflow. The methodology supports continuous and categorical inputs, combines global-effect and uncertainty analyses with local attribution, and evaluates the consistency of explanations across surrogate models, thereby diagnosing surrogate adequacy and guiding further data collection or model refinement. We demonstrate the approach on two contrasting case studies: a multidisciplinary design analysis of a hybrid-electric aircraft and an agent-based model of urban segregation. Results show that the surrogate model and XAI coupling enables large-scale exploration in seconds, uncovers nonlinear interactions and emergent behaviors, identifies key design and policy levers, and signals regions where surrogates require more data or alternative architectures.
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