Multiphysics Simulation

We present Torch-DPhys, a Torch-native framework implemented in PyTorch for differentiable physics simulation and hybrid physics-machine learning. It implements selected thermal-hydraulic modeling concepts and discretizations from MOOSE's Thermal Hydraulics Module and the System Analysis Module (SAM), with a preliminary extension to continuum mechanics. Native tensor residuals support CPU and GPU execution, compilation of selected numerical kernels, and sparse direct linear solves. Sensitivities are obtained by differentiating executed numerical operations or through discrete adjoints of converged residual equations. Verification combines analytical solutions, reference-code comparisons, and derivative checks. Demonstrations cover plane-strain elasticity, one- and two-loop thermal-hydraulic transients, and an axisymmetric molten-salt fast reactor. For the reactor, comparison with SAM-Lite gives a maximum normalized field discrepancy of 1.13 x 10^-5 over 200 adaptive time steps, demonstrating agreement between the tested discrete implementations. Selected transient sensitivities are assessed using tangent-linear calculations and finite differences on fixed time schedules. Two applications illustrate the framework's connection between simulation and optimization. A residual-adjoint parameter-identification calculation recovers nominal pump head and heating power with relative errors below 0.06% from noiseless synthetic MOOSE observations. A separate three-loop plant demonstration uses solver-in-the-loop training of a predictive controller by differentiating trajectory-level objectives through the thermal-hydraulic simulation. These examples illustrate a foundation for gradient-based inference, control, and coupled physics-machine learning models in nuclear engineering.

Multiphysics continuum models are powerful tools for studying electrochemical devices, enabling in silico reactor design and resolution of local pH, potential, and concentration fields that govern device performance but are difficult to measure experimentally. However, constructing such models requires substantial numerical expertise or reliance on proprietary software. Here, we show that frontier large language model agents can remove this implementation burden while keeping the underlying physics under researcher control. Using one-dimensional electrochemical CO2 reduction to CO in a porous gas diffusion electrode as a test case, we develop a machine-readable, human-specified modeling harness containing governing equations, parameters, numerical methods, logical build stages, and human-verifiable checkpoints. From this specification, the agent reproducibly constructs complete multiphysics models in open-source Julia. Independently built models, including fully autonomous agent-built models, agree with an equivalent COMSOL implementation to within 0.7% of the peak CO partial current density, and with one another to within 0.04%. Systematically planted errors demonstrate the importance of explicit specifications for reproducibility and reveal the agent's capabilities and limitations in debugging model physics. This framework establishes a more transparent approach to multiphysics modeling in which physical descriptions and governing equations, rather than specialized code, become the primary inputs for computational model development.

Physical reasoning from video requires inferring latent physical properties and dynamics beyond direct observation. Direct VLM inference remains unreliable on complex physical tasks without explicit modeling and validation, while predefined tool pipelines rely on task- and domain-specific priors that limit generalization across materials, dynamics, and reasoning tasks. We introduce Asking the World (ATW), a generalist agent that constructs and interrogates task-relevant executable worlds through two adaptive stages: World Modeling calibrates a world from video, while World Probing queries, simulates, and intervenes on it to obtain question-relevant evidence. Rather than prescribing the operations in either stage, ATW determines how to model and probe according to the scene and question. We develop PolyWorld Engine, a lightweight and highly programmable Warp-based multiphysics simulator for constructing and probing worlds with rigid bodies, soft bodies, cloth, ropes, fluids, and their coupled interactions. CEM-based system identification recovers task-relevant dynamics during World Modeling. The resulting world becomes an active workspace for question-directed physical experiments rather than a predetermined downstream tool. We evaluate ATW on CLEVRER, ContPhy, and three real-world scenarios. Using Gemini-3-Flash as its base VLM, ATW achieves 80.82% overall per-question accuracy on CLEVRER, improving direct Gemini-3-Flash by 46.50 points, GPT-5.5 by 13.58 points, and PhysMind by 8.27 points. On ContPhy, it reaches 70.56% overall accuracy, surpassing Gemini-3-Flash by 28.10 points and GPT-5.5 by 3.53 points. Across the three real-world scenarios, ATW achieves 71.67% accuracy, 28.33 points above GPT-5.5. These results establish agentic world modeling and probing as an effective, execution-grounded approach to generalist physical reasoning.

Learned surrogates for expensive inner solver blocks are a widely pursued route to faster multiphysics simulation. We report a controlled, end-to-end negative result and identify three structural barriers, none of them a deficiency of the network we trained. The testbed is the implicit Newton solve coupling energy-dependent neutrino radiation to matter in a general-relativistic radiation-hydrodynamics code, its most expensive physics routine per call. First, per-call cost and share of runtime are different quantities, and only the second bounds acceleration. An exclusive self-time profile puts the target block at 16.9% of critical-rank wall clock, capping any surrogate at ~1.2x by Amdahl's law. A surrogate 5.8x cheaper per call merely ties the solver, and the configuration stable enough to run without fallback reaches only parity. Second, offline accuracy cannot rank surrogates for deployment: across fourteen networks the pooled Spearman error-versus-survival correlation (rho = +0.73) is a between-family confound that vanishes under control (rho = -0.04). Third, a correct out-of-distribution gate cannot accelerate a loop that leaves its training distribution. We give the break-even deferral fraction in closed form: because the visited states sit 73x off the data manifold, the gate defers 96.8 to 99.7% of cells, almost invariant to surrogate quality. Including its own cost, the gated loop is a 0.94 to 0.96x slowdown. We further separate stability from fidelity: a never-crashing gated run accumulates a linear -19.9% density bias over 6000 steps. The error is a directed, ballistically accumulating bias, not the variance-driven divergence the autoregressive literature targets.

The Multiphysics Object-Oriented Simulation Environment (MOOSE) is an open-source finite-element framework for building multiphysics simulation applications. Using a multiphysics environment effectively demands specialized expertise, creating a barrier for many domain scientists and engineers. MOOSEnger, developed at Idaho National Laboratory (INL), is a domain-specific, tool-enabled AI agent built for the MOOSE Framework. This work extends MOOSEnger with a harness focused on locally-hosted models. The harness gives the agent a full pipeline: it retrieves contextual knowledge from the MOOSE repository, validates and diagnoses the resulting input through interaction with the simulation executable environment, and extracts and stores lessons in a persistent memory. The resulting framework is demonstrated on an engineering problem from the National Reactor Innovation Center Virtual Test Bed (VTB), illustrating its potential to support realistic multiphysics simulation workflows. Additionally, the agent performance is evaluated on different categories including diffusion, Navier--Stokes, phase field, plasticity, porous media flow, solid mechanics, transient heat transfer, and reactor mesh generation. Each category consists of 25 prompts/cases. We compare MOOSEnger-Gemma4 against MOOSEnger-GPT-5.2, alongside baseline Gemma4 and GPT-5.2 without agentic capabilities. MOOSEnger-GPT-5.2 shows a slight edge, achieving a 90% success rate versus 76.5% for MOOSEnger-Gemma4. The baseline models perform far worse, at just 5% (GPT-5.2) and 0% (Gemma4), underscoring the impact of the agentic harness.

Large language models can reduce the manual effort required to set up finite element simulations, but they introduce reliability risks when generated solver code lies on the critical path. We present a constrained natural-language interface for multi-physics finite element analysis in which the LLM is limited to front-end tasks: parsing prompts into structured JSON, generating Gmsh code only for non-catalog geometries, and using retry feedback for those stages. It never writes FEniCS solver templates, derives weak forms, or writes the numerical solver core. A deterministic dispatcher maps the validated specification to five human-written FEniCS/UFL templates: linear elasticity, hyperelasticity, elastoplasticity, thermo-mechanical coupling, and phase-field fracture. We validate this deterministic template layer against analytical solutions and published 2D/3D benchmarks. Smooth cases reach sub-percent agreement on adequate meshes, while harder nonlinear cases reach the 2-5 percent range. We also evaluate the LLM-facing front end directly. In a 15-prompt parser benchmark, first-pass valid parses were obtained for 9 cases, and all remaining cases were repaired after retry, giving a final valid parse rate of 100.0 percent, 100.0 percent problem-class accuracy, and 97.1 percent field-extraction accuracy. In a 10-case custom-geometry benchmark routed through the real LLM-to-Gmsh path, first-pass and final success were both 90.0 percent, with one unrecovered invalid-geometry failure. These results show that the parser and constrained prompt/validation design are effective on these benchmarks. As an end-to-end demonstration, the system generates and analyzes a 3D elastoplastic L-bracket with a fillet and bolt hole from one natural-language prompt. The contribution is a measured architecture for natural-language-driven variational simulation, not open-ended autonomous code generation.

Physics-informed neural networks (PINNs) for coupled multiphysics systems suffer systematic accuracy degradation as inter-equation coupling strengthens. We provide a theoretical explanation through neural tangent kernel (NTK) analysis: for linearly coupled systems, the standard NTK's spectral radius grows as $Ω(γ^2)$ with coupling strength $γ$, shrinking the stable learning rate, while block-diagonal Gauss--Newton (GN) preconditioning yields a preconditioned NTK $K_P = JH^{+}J^\top$ whose spectral radius is bounded by $S$ (number of networks), independent of $γ$. Adam's diagonal preconditioning destroys this projector structure -- inflating $λ_{\max}$ far above $S$ for any coupling type -- and its residual-dynamics kernel grows as $Θ(γ)$, placing its stable learning rate strictly between gradient descent and GN. For one-way coupling the limitation is class-wide: no diagonal preconditioner, fixed or adaptive, halves the driving residual in fewer than $Ω(γ)$ iterations ($Ω(γ^2)$ if fixed), whereas block-diagonal GN requires $O(1)$. We verify $Ω(γ^2)$ growth across linearly coupled benchmarks and confirm $λ_{\max}(K_P) = S$ in all three 1D systems, including nonlinearly coupled NP+P. Combining the Kronecker-preconditioned optimizer SOAP with inverse-gradient-norm loss balancing (SOAP+GradNorm) yields coupling-robust accuracy: across 222 experiments spanning three 1D systems and a 2D electroosmotic flow benchmark, SOAP+GradNorm maintains final-epoch $L_2$ accuracy across coupling strengths, with $\leq 2.3\times$ degradation in nonlinear NP+P while Adam+GradNorm fails ($L_2 > 0.1$). SOAP+GradNorm further scales to a 2D, 6-PDE electroosmotic flow at EDL-resolved conditions down to $\varepsilon = 0.01$ -- a regime all prior PINN electrokinetics studies have avoided -- where Adam+GradNorm fails entirely ($L_2 > 0.3$).

pyforce is a Python package implementing Data-Driven Reduced Order Modelling techniques for applications to multi-physics problems, mainly set in the Nuclear Engineering world. The package is part of the ROSE (Reduced Order modelling with data-driven techniques for multi-phySics problEms): mathematical algorithms aimed at reducing the complexity of multi-physics models (for nuclear reactors applications), at searching for optimal sensor positions and at integrating real measures to improve the knowledge on the physical systems. With respect to the previous original implementation based on dolfinx package (v0.6.0), version 1.0.0 of pyforce has been completely re-written using pyvista as backend for mesh importing, computing integrals, and visualisation of results; in addition, functions are stored as numpy arrays, improving the ease of use of the package. This choice allows to use pyforce with any software solver able to export results in VTK format.

A unified simulator that can model diverse physical phenomena without solver-specific redesign is a long-standing goal across simulation science. We present a learning-based particle simulator built on a single transformer architecture to model cloth, elastic solds, Newtonian and non-Newtonian fluids, granular materials, and molecular dynamics. Our model follows a prediction-correction design on a shared Lagrangian particle representation. An explicit predictor first advances particles under the known external forces, producing an intermediate state that captures externally driven motion but not inter-particle interactions. A learned corrector then predicts the residual position and velocity updates through three stages: a particle tokenizer that encodes local particle-particle, particle-boundary, and topology-guided interactions; a super-token encoder that hierarchically merges particle tokens into a compact set of super tokens via alternating self-attention and token merging; and a super-token decoder that lifts these super tokens back to particle resolution through cross-attention to predict per-particle position and velocity corrections. Progressive token merging reduces the attention cost at successive encoder layers by halving the token count at each level, and the decoder communicates through the compact super-token set rather than full particle-to-particle attention. Across the six dynamics categories, the same architecture generalizes to unseen materials, boundary configurations, initial conditions, and external forces. We further demonstrate downstream interactive control, inverse design, and learning from real-world manipulation data, reducing the need for per-phenomenon solver engineering.

Execution-based evaluation of LLM-generated code implicitly treats successful execution as a proxy for correctness. In scientific simulation, this proxy is insufficient: a generated input file can run, mesh, and converge while encoding governing equations that differ from the user's intent. We call this mismatch between intended physics and generated code the comprehension-generation gap. We instantiate this in MOOSE, where Kernel and BC objects map compositionally to weak-form residual terms, enabling deterministic reconstruction of the encoded PDE and comparison against an intended contract. We formalize this comparison as the Intent Fidelity Score (IFS), a structural metric covering governing terms, BCs, ICs, coefficients, and time scheme. Building on IFS, we develop a PDE-grounded refinement loop that uses deterministic violation reports to correct generated code iteratively. We evaluate on MooseBench, a 220-case multiphysics benchmark with PDE-level ground truth released with this work. On this benchmark, our method consistently improves mean IFS over direct generation, with gains concentrated on hard cases. On the subset where direct generation falls below IFS 0.7, refinement adds +0.22 to +0.41 absolute IFS. In the deployment audit, execution-only repair improves execution success while leaving 39-40% of all 220 cases runnable but still solving the wrong physics across the three main deployment-audit models, exposing executability and intent fidelity as separable failure modes. Static proof-of-concept experiments on four PDE-oriented DSLs (UFL/FEniCS, FreeFEM, FiPy, and Devito) suggest that the reconstruction-and-comparison pattern extends beyond MOOSE. These findings reinforce that executable simulation code should be verified against the mathematical structure it is intended to encode, not accepted on execution alone.

Multiphysics simulation is critical for system-technology co-optimization (STCO) in chiplet-based design, but repeated finite-element solutions of PDE-governed problems are computationally expensive in parametric design exploration. This paper proposes a variational matrix-learning Fourier network (VMLFN) for efficient parametric multiphysics surrogate modeling. VMLFN constructs a log-space sine neural representation with randomly sampled spectral frequencies, frequency-dependent decay regulation, and embedded Dirichlet boundary conditions. With fixed hidden-layer parameters, the output-layer weights are determined by reformulating the governing PDEs into variational weak forms and enforcing the stationarity condition of the resulting energy functional. This converts physics-informed training into a linear matrix-solving problem, requiring only first-order derivatives and avoiding both high-order automatic differentiation and penalty-coefficient tuning. A heuristic frequency-scanning algorithm is further introduced to select a problem-adaptive maximum frequency that covers the dominant spectral range of the target problem. The proposed method is validated on heat conduction, solid mechanics, and Helmholtz wave propagation problems. Results from five benchmark cases demonstrate that VMLFN delivers accurate full-field predictions with substantial speedup over conventional physics-informed neural networks and repeated finite-element simulations.

The co-optimization of geometry and physical parameters remains challenging in transient multiphysics systems involving moving boundaries, nonlinear material response, phase transitions, and competing objectives. Existing methods often optimize geometry and physical variables separately, rely on simplified steady-state physics, or require offline data generation and reduced design spaces. Here, we present an end-to-end differentiable co-optimization framework that couples an implicit neural representation of geometry with a JAX-compiled Eulerian multiphysics solver. Geometry is represented as a signed distance field using Fourier-feature-encoded spatial coordinates, while boundary conditions, initial conditions, process controls, and material parameters are optimized within the same differentiable loop. Continuous relaxations represent non-smooth physical transitions while preserving compatibility with reverse-mode automatic differentiation and backpropagation through time. We demonstrate the framework using a transient hamburger-cooking benchmark, selected as an interpretable multiphysics problem rather than a culinary optimization exercise. The benchmark combines conductive and convective heat transfer, latent energy effects, moisture and fat transport, shrinkage-induced geometry evolution, evolving contact boundary conditions, flipping-induced boundary-condition changes, and competing quality objectives. Results show that geometry-only optimization modifies shape to relieve thermal bottlenecks, while joint co-optimization distributes the design response across geometry, material state, process variables, and boundary conditions through gradients propagated over the full transient rollout.

Reservoir simulation workflows face a fundamental data asymmetry: input parameter fields (geostatistical permeability realizations, porosity distributions) are free to generate in arbitrary quantities, yet existing neural operator surrogates require large corpora of expensive labeled simulation trajectories and cannot exploit this unlabeled structure. We introduce PI-JEPA (Physics-Informed Joint Embedding Predictive Architecture), a surrogate pretraining framework that trains without any completed PDE solves, using masked latent prediction on unlabeled parameter fields under per-sub-operator PDE residual regularization. The predictor bank is structurally aligned with the Lie--Trotter operator-splitting decomposition of the governing equations, dedicating a separate physics-constrained latent module to each sub-process (pressure, saturation transport, reaction), enabling fine-tuning with as few as 100 labeled simulation runs. On single-phase Darcy flow, PI-JEPA achieves $1.9\times$ lower error than FNO and $2.4\times$ lower error than DeepONet at $N_\ell{=}100$, with 24% improvement over supervised-only training at $N_\ell{=}500$, demonstrating that label-free surrogate pretraining substantially reduces the simulation budget required for multiphysics surrogate deployment.

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.

Efficient and accurate prediction of Multiphysics evolution across diverse cell geometries is fundamental to the design, management and safety of lithium-ion batteries. However, existing computational frameworks struggle to capture the coupled electrochemical, thermal, and mechanical dynamics across diverse cell geometries and varying operating conditions. Here, we present a Neural Bundle Map (NBM), a mathematically rigorous framework that reformulates multiphysics evolution as a bundle map over a geometric base manifold. This approach enables the complete decoupling of geometric complexity from underlying physical laws, ensuring strong operator continuity across varying domains. Our framework achieves high-fidelity spatiotemporal predictions with a normalized mean absolute error of less than 1% across varying configurations, while maintaining stability during long-horizon forecasting far beyond the training window and reducing computational costs by two orders of magnitude compared with conventional solvers. Leveraging this capability, we rapidly explored a vast configurational space to identify an optimal battery design that yields a 38% increase in energy density while adhering to thermal safety constraints. Furthermore, the NBM demonstrates remarkable scalability to multi-cell systems through few-shot transfer learning, providing a foundational paradigm for the intelligent design and real-time monitoring of complex energy storage infrastructures.

This work presents a finite element-guided physics-informed operator learning framework for multiphysics problems with coupled partial differential equations (PDEs) on arbitrary domains. The proposed framework learns an operator from the input space to the solution space with a weighted residual formulation based on the finite element method, enabling discretization-independent prediction beyond the training resolution without relying on labeled simulation data. The present framework for multiphysics problems is implemented in Folax, a JAX-based operator learning platform, and is verified on nonlinear coupled thermo-mechanical problems. Two- and three-dimensional representative volume elements with varying heterogeneous microstructures, and a close-to-reality industrial casting example under varying boundary conditions are investigated as the example problems. We investigate the potential of several neural operators combined with the proposed finite element-guided approach, including Fourier neural operators (FNOs), deep operator networks (DeepONets), and a newly proposed implicit finite operator learning (iFOL) approach based on conditional neural fields. The results demonstrate that FNOs yield highly accurate solution operators on regular domains, where the global features can be efficiently learned in the spectral domain, and iFOL offers efficient parametric operator learning capabilities for complex and irregular geometries. Furthermore, studies on training strategies, network decomposition, and training sample quality reveal that a monolithic training strategy using a single network is sufficient for accurate predictions, while training sample quality strongly influences performance. Overall, the present approach highlights the potential of physics-informed operator learning with a finite element-based loss as a unified and scalable approach for coupled multiphysics simulations.

Physics-Informed Neural Networks present a novel approach in SciML that integrates physical laws in the form of partial differential equations directly into the NN through soft constraints in the loss function. This work studies the application of PINNs to solve a one dimensional coupled electro-elastodynamic system modeling linear piezoelectricity in stress-charge form, governed by elastodynamic and electrodynamic equations. Our simulation employs a feedforward architecture, mapping space-time coordinates to mechanical displacement and electric potential. Our PINN model achieved global relative L2 errors of 2.34 and 4.87 percent for displacement and electric potential respectively. The results validate PINNs as effective mesh free solvers for coupled time-dependent PDE systems, though challenges remain regarding error accumulation and stiffness in coupled eigenvalue systems.

Inertial fusion energy promises nearly unlimited, clean power if it can be achieved. However, the design and engineering of fusion systems requires controlling and manipulating matter at extreme energies and timescales; the shock physics and radiation transport governing the physical behavior under these conditions are complex requiring the development, calibration, and use of predictive multiphysics codes to navigate the highly nonlinear and multi-faceted design landscape. We hypothesize that artificial intelligence reasoning models can be combined with physics codes and emulators to autonomously design fusion fuel capsules. In this article, we construct a multi-agent system where natural language is utilized to explore the complex physics regimes around fusion energy. The agentic system is capable of executing a high-order multiphysics inertial fusion computational code. We demonstrate the capacity of the multi-agent design assistant to translate natural-language design goals into simulation execution, physics-emulator construction, analysis, and iterative refinement of capsule-geometry parameters, ultimately achieving simulated ignition within the computational design workflow.