AutoMOOSE: An Agentic AI for Autonomous Phase-Field Simulation

Multiphysics simulation frameworks such as MOOSE provide rigorous engines for phase-field materials modeling, yet adoption is constrained by the expertise required to construct valid input files, coordinate parameter sweeps, diagnose failures, and extract quantitative results. We introduce AutoMOOSE, an open-source agentic framework that orchestrates the full simulation lifecycle from a single natural-language prompt. AutoMOOSE deploys a five-agent pipeline in which the Input Writer coordinates six sub-agents and the Reviewer autonomously corrects runtime failures without user intervention. A modular plugin architecture enables new phase-field formulations without modifying the core framework, and a Model Context Protocol (MCP) server exposes the workflow as ten structured tools for interoperability with any MCP-compatible client. Validated on a four-temperature copper grain growth benchmark, AutoMOOSE generates MOOSE input files with 6 of 12 structural blocks matching a human expert reference exactly and 4 functionally equivalent, executes all runs in parallel with a 1.8x speedup, and performs an end-to-end physical consistency check spanning intent, finite-element execution, and Arrhenius kinetics with no human verification. Grain coarsening kinetics are recovered with R^2 = 0.90-0.95 at T >= 600 K; the recovered activation energy Q_fit = 0.296 eV is consistent with a human-written reference (Q_fit = 0.267 eV) under identical parameters. Three runtime failure classes were diagnosed and resolved autonomously within a single correction cycle, and every run produces a provenance record satisfying FAIR data principles. These results show that the gap between knowing the physics and executing a validated simulation campaign can be bridged by a lightweight multi-agent orchestration layer, providing a pathway toward AI-driven materials discovery and self-driving laboratories.

Physics-Informed Tree Search for High-Dimensional Computational Design

High-dimensional design spaces underpin a wide range of physics-based modeling and computational design tasks in science and engineering. These problems are commonly formulated as constrained black-box searches over rugged objective landscapes, where function evaluations are expensive, and gradients are unavailable or unreliable. Conventional global search engines and optimizers struggle in such settings due to the exponential scaling of design spaces, the presence of multiple local basins, and the absence of physical guidance in sampling. We present a physics-informed Monte Carlo Tree Search (MCTS) framework that extends policy-driven tree-based reinforcement concepts to continuous, high-dimensional scientific optimization. Our method integrates population-level decision trees with surrogate-guided directional sampling, reward shaping, and hierarchical switching between global exploration and local exploitation. These ingredients allow efficient traversal of non-convex, multimodal landscapes where physically meaningful optima are sparse. We benchmark our approach against standard global optimization baselines on a suite of canonical test functions, demonstrating superior or comparable performance in terms of convergence, robustness, and generalization. Beyond synthetic tests, we demonstrate physics-consistent applicability to (i) crystal structure optimization from clusters to bulk, (ii) fitting of classical interatomic potentials, and (iii) constrained engineering design problems. Across all cases, the method converges with high fidelity and evaluation efficiency while preserving physical constraints. Overall, our work establishes physics-informed tree search as a scalable and interpretable paradigm for computational design and high-dimensional scientific optimization, bridging discrete decision-making frameworks with continuous search in scientific design workflows.