AutoMOOSE: An Agentic AI for Autonomous Phase-Field Simulation

Abstract

Phase-field modeling links thermodynamics and kinetics to microstructural evolution, but multiphysics frameworks such as MOOSE require expertise to construct inputs, manage campaigns, diagnose failures, and validate results. We introduce AutoMOOSE, an open-source multi-agent framework that orchestrates the simulation lifecycle from a single natural-language prompt. Six specialized agents--Architect, Input Writer, Runner, Reviewer, Visualization, and a physics-grounded Skeptic--generate, execute, analyze, and adversarially test simulations against conservation laws, asymptotic limits, and scaling relations. We validate AutoMOOSE in two domains: non-conserved copper grain growth governed by Allen-Cahn dynamics and conserved Fe-Cr spinodal decomposition governed by Cahn-Hilliard dynamics. On a prospectively specified 25-task grain-growth benchmark spanning temperature, grain count, resolution, and model formulation, AutoMOOSE generates valid inputs for all 25 tasks, completes 19 simulations with measurable coarsening, and delivers 15 results that satisfy Burke-Turnbull kinetics ($R^2 \geq 0.90$) and survive Skeptic falsification. The failures trace to two identifiable generator defects. An ensemble of 1000 simulations recovers the prescribed activation energy to within 1% after finite-size extrapolation ($Q_\infty = 0.228$ eV versus $0.230$ eV). In the conserved domain, an agent-generated CALPHAD-based Fe-Cr simulation limits relative mass drift to $6.3 \times 10^{-6}$, dissipates free energy to a stable plateau, and evolves toward the equilibrium tie-line. Controlled ablations show that the full pipeline converts stochastic raw generation--3-7 successful tasks out of 8 across repeated trials--into consistent success on all 8 tasks. AutoMOOSE therefore provides a practical route from natural-language specification to reproducible, physics-validated phase-field simulation campaigns.