Benoit Gaudou

Pramudita Satria Palar, Paul Saves, Muhammad Daffa Robani et al.

The simulation of complex systems increasingly relies on sophisticated but fundamentally opaque computational black-box simulators. Surrogate models play a central role in reducing the computational cost of complex systems simulations across a wide range of scientific and engineering domains. Notwithstanding, they inevitably inherit and often exacerbate this black-box nature, obscuring how input variables drive physical responses. Conversely, Explainable Artificial Intelligence (XAI) offers powerful tools to unpack these models. Yet, XAI methods struggle with engineering-specific constraints, such as highly correlated inputs, dynamical systems, and rigorous reliability requirements. Consequently, surrogate modeling and XAI have largely evolved as distinct fields of research, despite their strong complementarity. To reconnect these approaches, this state-of-the-art survey provides a structured perspective that maps existing XAI techniques onto the various stages of surrogate modeling workflows for design and exploration. To ground this synthesis, we draw upon illustrative applications across both equation-based simulations and agent-based modeling. We survey a broad spectrum of techniques, highlighting their strengths for revealing interactions and supporting human comprehension. Finally, we identify pressing open challenges, including the explainability of dynamical systems and the handling of mixed-variable systems, and propose a research agenda to make explainability a core, embedded element of simulation-driven workflows from model construction through decision-making. By transforming opaque emulators into explainable tools, this agenda empowers practitioners to move beyond accelerating simulations to extracting actionable insights from complex system behaviors.

Paul Saves, Matthieu Mastio, Nicolas Verstaevel et al.

Systematic exploration of Agent-Based Models (ABMs) is challenged by the curse of dimensionality and their inherent stochasticity. We present a multi-stage pipeline integrating the systematic design of experiments with machine learning surrogates. Using a predator-prey case study, our methodology proceeds in two steps. First, an automated model-based screening identifies dominant variables, assesses outcome variability, and segments the parameter space. Second, we train Machine Learning models to map the remaining nonlinear interaction effects. This approach automates the discovery of unstable regions where system outcomes are highly dependent on nonlinear interactions between many variables. Thus, this work provides modelers with a rigorous, hands-off framework for sensitivity analysis and policy testing, even when dealing with high-dimensional stochastic simulators.

Jordan Levy, Paul Saves, Moncef Garouani et al.

Unsupervised anomaly detection is a challenging problem due to the diversity of data distributions and the lack of labels. Ensemble methods are often adopted to mitigate these challenges by combining multiple detectors, which can reduce individual biases and increase robustness. Yet building an ensemble that is genuinely complementary remains challenging, since many detectors rely on similar decision cues and end up producing redundant anomaly scores. As a result, the potential of ensemble learning is often limited by the difficulty of identifying models that truly capture different types of irregularities. To address this, we propose a methodology for characterizing anomaly detectors through their decision mechanisms. Using SHapley Additive exPlanations, we quantify how each model attributes importance to input features, and we use these attribution profiles to measure similarity between detectors. We show that detectors with similar explanations tend to produce correlated anomaly scores and identify largely overlapping anomalies. Conversely, explanation divergence reliably indicates complementary detection behavior. Our results demonstrate that explanation-driven metrics offer a different criterion than raw outputs for selecting models in an ensemble. However, we also demonstrate that diversity alone is insufficient; high individual model performance remains a prerequisite for effective ensembles. By explicitly targeting explanation diversity while maintaining model quality, we are able to construct ensembles that are more diverse, more complementary, and ultimately more effective for unsupervised anomaly detection.

Matthieu Mastio, Paul Saves, Benoit Gaudou et al.

Industrial symbiosis fosters circularity by enabling firms to repurpose residual resources, yet its emergence is constrained by socio-spatial frictions that shape costs, matching opportunities, and market efficiency. Existing models often overlook the interaction between spatial structure, market design, and adaptive firm behavior, limiting our understanding of where and how symbiosis arises. We develop an agent-based model where heterogeneous firms trade byproducts through a spatially embedded double-auction market, with prices and quantities emerging endogenously from local interactions. Leveraging reinforcement learning, firms adapt their bidding strategies to maximize profit while accounting for transport costs, disposal penalties, and resource scarcity. Simulation experiments reveal the economic and spatial conditions under which decentralized exchanges converge toward stable and efficient outcomes. Counterfactual regret analysis shows that sellers' strategies approach a near Nash equilibrium, while sensitivity analysis highlights how spatial structures and market parameters jointly govern circularity. Our model provides a basis for exploring policy interventions that seek to align firm incentives with sustainability goals, and more broadly demonstrates how decentralized coordination can emerge from adaptive agents in spatially constrained markets.

Patrick Taillandier, Jean Daniel Zucker, Arnaud Grignard et al.

This position paper examines the use of Large Language Models (LLMs) in social simulation, analyzing both their potential and their limitations from a computational social science perspective. The first part reviews recent findings on the ability of LLMs to replicate key aspects of human cognition, including Theory of Mind reasoning and social inference, while also highlighting significant limitations such as cognitive biases, lack of true understanding, and inconsistencies in behavior. The second part surveys emerging applications of LLMs in multi-agent simulation frameworks, focusing on system architectures, scale, and validation strategies. Notable projects such as Generative Agents (Smallville) and AgentSociety are discussed in terms of their design choices, empirical grounding, and methodological innovations. Particular attention is given to the challenges of behavioral fidelity, calibration, and reproducibility in large-scale LLM-driven simulations. The final section distinguishes between contexts where LLMs, like other black-box systems, offer direct value-such as interactive simulations and serious games-and those where their use is more problematic, notably in explanatory or predictive modeling. The paper concludes by advocating for hybrid approaches that integrate LLMs into traditional agent-based modeling platforms (GAMA, Netlogo, etc), enabling modelers to combine the expressive flexibility of language-based reasoning with the transparency and analytical rigor of classical rule-based systems.

Paul Saves, Pramudita Satria Palar, Muhammad Daffa Robani et al.

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.

Trung-Dung Vu, Benoit Gaudou, Kamaldeep Singh Oberoi

Modeling realistic human behaviour to understand people's mode choices in order to propose personalised mobility solutions remains challenging. This paper presents an architecture for modeling realistic human mobility behavior in complex multimodal transport systems, demonstrated through a case study in Toulouse, France. We apply Large Language Models (LLMs) within an agent-based simulation to capture decision-making in a real urban setting. The framework integrates the GAMA simulation platform with an LLM-based generative agent, along with General Transit Feed Specification (GTFS) data for public transport, and OpenTripPlanner for multimodal routing. GAMA platform models the interactive transport environment, providing visualization and dynamic agent interactions while eliminating the need to construct the simulation environment from scratch. This design enables a stronger focus on developing generative agents and evaluating their performance in transport decision-making processes. Over a simulated month, results show that agents not only make context-aware transport decisions but also form habits over time. We conclude that combining LLMs with agent-based simulation offers a promising direction for advancing intelligent transportation systems and personalised multimodal mobility solutions. We also discuss some limitations of this approach and outline future work on scaling to larger regions, integrating real-time data, and refining memory models.