Deploying Frontier Agentic Technology in MOOSEnger, a Multiphysics-Capable AI Assistant

MOOSEnger is a modeling and simulation AI agent framework for the Multiphysics Object-Oriented Simulation Environment (MOOSE) ecosystem, built around a simulation-aware harness that combines an interchangeable reasoning model with grounded domain knowledge, revised simulation artifacts, MOOSE-specific validation, and executable solver feedback. This surrounding system addresses a central limitation of one-shot large language model generation: small syntax, schema, reference, or solver-configuration errors can prevent a plausible input from executing, while successful execution alone does not establish scientific correctness. MOOSEnger's simulation-aware harness integrates MOOSE knowledge retrieval, Hierarchical Input Text (HIT)-aware parsing, syntax metadata, language-server diagnostics, revision-controlled authoring, and local or MCP-backed validation and execution in a generate-check-repair-run workflow that binds evidence to each input revision and guides bounded repair before acceptance. Across 200 prompts spanning eight simulation families, the MOOSEnger harness increases executable success from 10/200 (5%) to 179/200 (89.5%) with GPT 5.2 API and from 0/200 to 153/200 (76.5%) with Gemma 4 31B. A complementary ten-case Method of Manufactured Solutions benchmark moves beyond executability: all ten generated inputs satisfy the semantic-alignment criterion, and eight execute successfully while meeting the prescribed single-mesh numerical-accuracy criterion. These results show that executable reliability depends on the complete agent system rather than on the reasoning model alone, and that simulation-aware harnessing provides a path toward physics-informed verification and future full application-level and engineering verification and validation implementation.

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.

Metal-organic frameworks (MOFs) offer a vast design space, and as such, computational simulations play a critical role in predicting their structural and physicochemical properties. However, MOF simulations remain difficult to access because reliable analysis require expert decisions for workflow construction, parameter selection, tool interoperability, and the preparation of computational ready structures. Here, we introduce SimMOF, a large language model based multi agent framework that automates end-to-end MOF simulation workflows from natural language queries. SimMOF translates user requests into dependency aware plans, generates runnable inputs, orchestrates multiple agents to execute simulations, and summarizes results with analysis aligned to the user query. Through representative case studies, we show that SimMOF enables adaptive and cognitively autonomous workflows that reflect the iterative and decision driven behavior of human researchers and as such provides a scalable foundation for data driven MOF research.