Artificial Intelligence for Modeling & Simulation in Digital Twins

Artificial intelligence (AI) and Modeling & Simulation (M&S) are increasingly intertwined, reflecting converging research needs across both communities, rapid technological advances such as the rise of generative AI, and the growing availability of data and computational resources. This report provides a structured overview of the intersections of AI and M&S. The relationship goes both ways: AI can support, augment, or even replace components of simulation studies, while simulations can serve as data generators, training environments, and evaluation platforms for AI. We organize this landscape along the stages of M&S from model specification and input modeling to execution, experimentation, verification and validation, and output analysis. Selected studies at each stage illustrates how techniques such as Large Language Models have reshaped simulation practices, while highlighting limitations and open challenges. This report also provides a conceptual roadmap that helps readers navigate a rapidly changing ecosystem.

This book chapter covers the evolution of social simulation from classical agent-based models, in which agents interact according to explicitly defined behavioral rules, to AI-enhanced simulations based on Large Language Models and, ultimately, Social Digital Twins: high-fidelity, data-driven representations of real-world socio-technical systems. Along this trajectory, we discuss the main methodological foundations, applications, advantages, and limitations of each paradigm, highlighting the progressive shift from abstract models designed to investigate general social mechanisms toward increasingly realistic computational representations of specific social systems.

The development of a digital twin brings together many stakeholders and technical components. We have previously investigated the reporting of the conceptual architecture for these digital twins as an artifact for discussion. However, we find that the activity of modeling the digital twin for visualization and consensus-building can be quite tedious and time-consuming. In this article, we explore the automation of model generation using large language models, targeting the model required for digital twin reporting. Our approach is designed to ingest digital twin documents and output both the conceptual architecture visualization and a reporting page for that digital twin. We first extract from the input the key details aligning with our twenty-one-characteristic Digital Twin Description Framework described in previous work. Then, we generate a description model in the Ontological Modeling Language, representing the digital twin as a constellation of models, data, enablers, and services. We utilize refinement loops with large language models acting as judges and ontological reasoning to increase artifact quality as measured by our metrics. We investigate how architectural and parameter choices affect artifact quality, such as how refinement loops enable local large language models to produce sufficiently high-quality results comparable to larger models. We also detail insights and lessons learned useful for practitioners, such that they can integrate our techniques to accelerate their digital twin reporting or for other model generation tasks. These insights include the use of medium-sized local models (around 20 billion parameters), the avoidance of large language models as judges and clustering for characteristic extraction, and the recommendation of at least two reasoner loops for Ontological Modeling Language refinement.