Adrienne M. Propp

Adrienne M. Propp, Mauro Perego, Eric C. Cyr et al.

Accurate yet efficient surrogate models are essential for large-scale simulations of partial differential equations (PDEs), particularly for uncertainty quantification (UQ) tasks that demand hundreds or thousands of evaluations. We develop a physics-inspired graph neural network (GNN) surrogate that operates directly on unstructured meshes and leverages the flexibility of graph attention. To improve both training efficiency and generalization properties of the model, we introduce a domain decomposition (DD) strategy that partitions the mesh into subdomains, trains local GNN surrogates in parallel, and aggregates their predictions. We then employ transfer learning to fine-tune models across subdomains, accelerating training and improving accuracy in data-limited settings. Applied to ice sheet simulations, our approach accurately predicts full-field velocities on high-resolution meshes, substantially reduces training time relative to training a single global surrogate model, and provides a ripe foundation for UQ objectives. Our results demonstrate that graph-based DD, combined with transfer learning, provides a scalable and reliable pathway for training GNN surrogates on massive PDE-governed systems, with broad potential for application beyond ice sheet dynamics.

Adrienne M. Propp, Daniel M. Tartakovsky

The development of efficient surrogates for partial differential equations (PDEs) is a critical step towards scalable modeling of complex, multiscale systems-of-systems. Convolutional neural networks (CNNs) have gained popularity as the basis for such surrogate models due to their success in capturing high-dimensional input-output mappings and the negligible cost of a forward pass. However, the high cost of generating training data -- typically via classical numerical solvers -- raises the question of whether these models are worth pursuing over more straightforward alternatives with well-established theoretical foundations, such as Monte Carlo methods. To reduce the cost of data generation, we propose training a CNN surrogate model on a mixture of numerical solutions to both the $d$-dimensional problem and its ($d-1$)-dimensional approximation, taking advantage of the efficiency savings guaranteed by the curse of dimensionality. We demonstrate our approach on a multiphase flow test problem, using transfer learning to train a dense fully-convolutional encoder-decoder CNN on the two classes of data. Numerical results from a sample uncertainty quantification task demonstrate that our surrogate model outperforms Monte Carlo with several times the data generation budget.

Adrienne M. Propp, Jonas A. Actor, Elise Walker et al.

Dirichlet-to-Neumann maps enable the coupling of multiphysics simulations across computational subdomains by ensuring continuity of state variables and fluxes at artificial interfaces. We present a novel method for learning Dirichlet-to-Neumann maps on graphs using Gaussian processes, specifically for problems where the data obey a conservation constraint from an underlying partial differential equation. Our approach combines discrete exterior calculus and nonlinear optimal recovery to infer relationships between vertex and edge values. This framework yields data-driven predictions with uncertainty quantification across the entire graph, even when observations are limited to a subset of vertices and edges. By optimizing over the reproducing kernel Hilbert space norm while applying a maximum likelihood estimation penalty on kernel complexity, our method ensures that the resulting surrogate strictly enforces conservation laws without overfitting. We demonstrate our method on two representative applications: subsurface fracture networks and arterial blood flow. Our results show that the method maintains high accuracy and well-calibrated uncertainty estimates even under severe data scarcity, highlighting its potential for scientific applications where limited data and reliable uncertainty quantification are critical.