Computational models of complex systems meet AI agents

Ciro Cattuto & Alessandro Vespignani 
npj Complexity (2026)

Complex systems have structural properties that make them a promising domain for scientific workflows driven by AI agents— systems that combine large language models with tool use and iterative execution. However, most complex systems simulators and libraries do not expose their control points and outputs in a form that text-based AI agents can readily use. Realizing the potential of agent-driven workflows requires equipping complex systems models with agent-friendly interfaces.

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