Anthony Gruber

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.

Anthony Gruber, Irina Tezaur

A method for the nonintrusive and structure-preserving model reduction of canonical and noncanonical Hamiltonian systems is presented. Based on the idea of operator inference, this technique is provably convergent and reduces to a straightforward linear solve given snapshot data and gray-box knowledge of the system Hamiltonian. Examples involving several hyperbolic partial differential equations show that the proposed method yields reduced models which, in addition to being accurate and stable with respect to the addition of basis modes, preserve conserved quantities well outside the range of their training data.

Ian Moore, Christopher Wentland, Anthony Gruber et al.

This paper presents and evaluates an approach for coupling together subdomain-local reduced order models (ROMs) constructed via non-intrusive operator inference (OpInf) with each other and with subdomain-local full order models (FOMs), following a domain decomposition of the spatial geometry on which a given partial differential equation (PDE) is posed. Joining subdomain-local models is accomplished using the overlapping Schwarz alternating method, a minimally-intrusive multiscale coupling technique that works by transforming a monolithic problem into a sequence of subdomain-local problems, which communicate through transmission boundary conditions imposed on the subdomain interfaces. After formulating the overlapping Schwarz alternating method for OpInf ROMs, termed OpInf-Schwarz, we evaluate the method's accuracy and efficiency on several test cases involving the heat equation in two spatial dimensions. We demonstrate that the method is capable of coupling together arbitrary combinations of OpInf ROMs and FOMs, and that speed-ups over a monolithic FOM are possible when performing OpInf ROM coupling.

Xiaolong He, Yeonjong Shin, Anthony Gruber et al.

We propose an efficient thermodynamics-informed latent space dynamics identification (tLaSDI) framework for the reduced-order modeling of parametric nonlinear dynamical systems. This framework integrates autoencoders for dimensionality reduction with newly developed parametric GENERIC formalism-informed neural networks (pGFINNs), which enable efficient learning of parametric latent dynamics while preserving key thermodynamic principles such as free energy conservation and entropy generation across the parameter space. To further enhance model performance, a physics-informed active learning strategy is incorporated, leveraging a greedy, residual-based error indicator to adaptively sample informative training data, outperforming uniform sampling at equivalent computational cost. Numerical experiments on the Burgers' equation and the 1D/1V Vlasov-Poisson equation demonstrate that the proposed method achieves up to 3,528x speed-up with 1-3% relative errors, and significant reduction in training (50-90%) and inference (57-61%) cost. Moreover, the learned latent space dynamics reveal the underlying thermodynamic behavior of the system, offering valuable insights into the physical-space dynamics.

Jonas A. Actor, Anthony Gruber, Eric C. Cyr

While attention has been empirically shown to improve model performance, it lacks a rigorous mathematical justification. This short paper establishes a novel connection between attention mechanisms and multinomial regression. Specifically, we show that in a fixed multinomial regression setting, optimizing over latent features yields solutions that align with the dynamics induced on features by attention blocks. In other words, the evolution of representations through a transformer can be interpreted as a trajectory that recovers the optimal features for classification.

Anthony Gruber, Kookjin Lee, Nathaniel Trask

Recent works have shown that physics-inspired architectures allow the training of deep graph neural networks (GNNs) without oversmoothing. The role of these physics is unclear, however, with successful examples of both reversible (e.g., Hamiltonian) and irreversible (e.g., diffusion) phenomena producing comparable results despite diametrically opposed mechanisms, and further complications arising due to empirical departures from mathematical theory. This work presents a series of novel GNN architectures based upon structure-preserving bracket-based dynamical systems, which are provably guaranteed to either conserve energy or generate positive dissipation with increasing depth. It is shown that the theoretically principled framework employed here allows for inherently explainable constructions, which contextualize departures from theory in current architectures and better elucidate the roles of reversibility and irreversibility in network performance.

Yuankai Teng, Zhu Wang, Lili Ju et al.

Due to the curse of dimensionality and the limitation on training data, approximating high-dimensional functions is a very challenging task even for powerful deep neural networks. Inspired by the Nonlinear Level set Learning (NLL) method that uses the reversible residual network (RevNet), in this paper we propose a new method of Dimension Reduction via Learning Level Sets (DRiLLS) for function approximation. Our method contains two major components: one is the pseudo-reversible neural network (PRNN) module that effectively transforms high-dimensional input variables to low-dimensional active variables, and the other is the synthesized regression module for approximating function values based on the transformed data in the low-dimensional space. The PRNN not only relaxes the invertibility constraint of the nonlinear transformation present in the NLL method due to the use of RevNet, but also adaptively weights the influence of each sample and controls the sensitivity of the function to the learned active variables. The synthesized regression uses Euclidean distance in the input space to select neighboring samples, whose projections on the space of active variables are used to perform local least-squares polynomial fitting. This helps to resolve numerical oscillation issues present in traditional local and global regressions. Extensive experimental results demonstrate that our DRiLLS method outperforms both the NLL and Active Subspace methods, especially when the target function possesses critical points in the interior of its input domain.

Anthony Gruber, Max Gunzburger, Lili Ju et al.

The popularity of deep convolutional autoencoders (CAEs) has engendered new and effective reduced-order models (ROMs) for the simulation of large-scale dynamical systems. Despite this, it is still unknown whether deep CAEs provide superior performance over established linear techniques or other network-based methods in all modeling scenarios. To elucidate this, the effect of autoencoder architecture on its associated ROM is studied through the comparison of deep CAEs against two alternatives: a simple fully connected autoencoder, and a novel graph convolutional autoencoder. Through benchmark experiments, it is shown that the superior autoencoder architecture for a given ROM application is highly dependent on the size of the latent space and the structure of the snapshot data, with the proposed architecture demonstrating benefits on data with irregular connectivity when the latent space is sufficiently large.

Anthony Gruber, Max Gunzburger, Lili Ju et al.

A dimension reduction method based on the "Nonlinear Level set Learning" (NLL) approach is presented for the pointwise prediction of functions which have been sparsely sampled. Leveraging geometric information provided by the Implicit Function Theorem, the proposed algorithm effectively reduces the input dimension to the theoretical lower bound with minor accuracy loss, providing a one-dimensional representation of the function which can be used for regression and sensitivity analysis. Experiments and applications are presented which compare this modified NLL with the original NLL and the Active Subspaces (AS) method. While accommodating sparse input data, the proposed algorithm is shown to train quickly and provide a much more accurate and informative reduction than either AS or the original NLL on two example functions with high-dimensional domains, as well as two state-dependent quantities depending on the solutions to parametric differential equations.

Robert A. Bridges, Anthony D. Gruber, Christopher Felder et al.

We present an approach to analyze $C^1(\mathbb{R}^m)$ functions that addresses limitations present in the Active Subspaces (AS) method of Constantine et al.(2015; 2014). Under appropriate hypotheses, our Active Manifolds (AM) method identifies a 1-D curve in the domain (the active manifold) on which nearly all values of the unknown function are attained, and which can be exploited for approximation or analysis, especially when $m$ is large (high-dimensional input space). We provide theorems justifying our AM technique and an algorithm permitting functional approximation and sensitivity analysis. Using accessible, low-dimensional functions as initial examples, we show AM reduces approximation error by an order of magnitude compared to AS, at the expense of more computation. Following this, we revisit the sensitivity analysis by Glaws et al. (2017), who apply AS to analyze a magnetohydrodynamic power generator model, and compare the performance of AM on the same data. Our analysis provides detailed information not captured by AS, exhibiting the influence of each parameter individually along an active manifold. Overall, AM represents a novel technique for analyzing functional models with benefits including: reducing $m$-dimensional analysis to a 1-D analogue, permitting more accurate regression than AS (at more computational expense), enabling more informative sensitivity analysis, and granting accessible visualizations(2-D plots) of parameter sensitivity along the AM.