Daniel M. Tartakovsky

Abhishek Chandra, Bram Daniels, Mitrofan Curti et al.

This article presents an approach for modelling hysteresis in piezoelectric materials, that leverages recent advancements in machine learning, particularly in sparse-regression techniques. While sparse regression has previously been used to model various scientific and engineering phenomena, its application to nonlinear hysteresis modelling in piezoelectric materials has yet to be explored. The study employs the least-squares algorithm with a sequential threshold to model the dynamic system responsible for hysteresis, resulting in a concise model that accurately predicts hysteresis for both simulated and experimental piezoelectric material data. Several numerical experiments are performed, including learning butterfly-shaped hysteresis and modelling real-world hysteresis data for a piezoelectric actuator. The presented approach is compared to traditional regression-based and neural network methods, demonstrating its efficiency and robustness. Source code is available at https://github.com/chandratue/SmartHysteresis

Taniya Kapoor, Abhishek Chandra, Daniel M. Tartakovsky et al.

A primary challenge of physics-informed machine learning (PIML) is its generalization beyond the training domain, especially when dealing with complex physical problems represented by partial differential equations (PDEs). This paper aims to enhance the generalization capabilities of PIML, facilitating practical, real-world applications where accurate predictions in unexplored regions are crucial. We leverage the inherent causality and temporal sequential characteristics of PDE solutions to fuse PIML models with recurrent neural architectures based on systems of ordinary differential equations, referred to as neural oscillators. Through effectively capturing long-time dependencies and mitigating the exploding and vanishing gradient problem, neural oscillators foster improved generalization in PIML tasks. Extensive experimentation involving time-dependent nonlinear PDEs and biharmonic beam equations demonstrates the efficacy of the proposed approach. Incorporating neural oscillators outperforms existing state-of-the-art methods on benchmark problems across various metrics. Consequently, the proposed method improves the generalization capabilities of PIML, providing accurate solutions for extrapolation and prediction beyond the training data.

Abhishek Chandra, Taniya Kapoor, Bram Daniels et al.

Hysteresis is a ubiquitous phenomenon in science and engineering; its modeling and identification are crucial for understanding and optimizing the behavior of various systems. We develop an ordinary differential equation-based recurrent neural network (RNN) approach to model and quantify the hysteresis, which manifests itself in sequentiality and history-dependence. Our neural oscillator, HystRNN, draws inspiration from coupled-oscillatory RNN and phenomenological hysteresis models to update the hidden states. The performance of HystRNN is evaluated to predict generalized scenarios, involving first-order reversal curves and minor loops. The findings show the ability of HystRNN to generalize its behavior to previously untrained regions, an essential feature that hysteresis models must have. This research highlights the advantage of neural oscillators over the traditional RNN-based methods in capturing complex hysteresis patterns in magnetic materials, where traditional rate-dependent methods are inadequate to capture intrinsic nonlinearity.

Hannah Lu, Daniel M. Tartakovsky

We present a data-driven learning approach for unknown nonautonomous dynamical systems with time-dependent inputs based on dynamic mode decomposition (DMD). To circumvent the difficulty of approximating the time-dependent Koopman operators for nonautonomous systems, a modified system derived from local parameterization of the external time-dependent inputs is employed as an approximation to the original nonautonomous system. The modified system comprises a sequence of local parametric systems, which can be well approximated by a parametric surrogate model using our previously proposed framework for dimension reduction and interpolation in parameter space (DRIPS). The offline step of DRIPS relies on DMD to build a linear surrogate model, endowed with reduced-order bases (ROBs), for the observables mapped from training data. Then the offline step constructs a sequence of iterative parametric surrogate models from interpolations on suitable manifolds, where the target/test parameter points are specified by the local parameterization of the test external time-dependent inputs. We present a number of numerical examples to demonstrate the robustness of our method and compare its performance with deep neural networks in the same settings.

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.

Ressi Bonti Muhammad, Apoorv Srivastava, Sergey Alyaev et al.

Geosteering, a key component of drilling operations, traditionally involves manual interpretation of various data sources such as well-log data. This introduces subjective biases and inconsistent procedures. Academic attempts to solve geosteering decision optimization with greedy optimization and Approximate Dynamic Programming (ADP) showed promise but lacked adaptivity to realistic diverse scenarios. Reinforcement learning (RL) offers a solution to these challenges, facilitating optimal decision-making through reward-based iterative learning. State estimation methods, e.g., particle filter (PF), provide a complementary strategy for geosteering decision-making based on online information. We integrate an RL-based geosteering with PF to address realistic geosteering scenarios. Our framework deploys PF to process real-time well-log data to estimate the location of the well relative to the stratigraphic layers, which then informs the RL-based decision-making process. We compare our method's performance with that of using solely either RL or PF. Our findings indicate a synergy between RL and PF in yielding optimized geosteering decisions.

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.

Nils Wildt, Daniel M. Tartakovsky, Sergey Oladyshkin et al.

Ordinary differential equations (ODEs) are a conventional way to describe the observed dynamics of physical systems. Scientists typically hypothesize about dynamical behavior, propose a mathematical model, and compare its predictions to data. However, modern computing and algorithmic advances now enable purely data-driven learning of governing dynamics directly from observations. In data-driven settings, one learns the ODE's right-hand side (RHS). Dense measurements are often assumed, yet high temporal resolution is typically both cumbersome and expensive. Consequently, one usually has only sparsely sampled data. In this work we introduce ChaosODE (CODE), a Polynomial Chaos ODE Expansion in which we use an arbitrary Polynomial Chaos Expansion (aPCE) for the ODE's right-hand side, resulting in a global orthonormal polynomial representation of dynamics. We evaluate the performance of CODE in several experiments on the Lotka-Volterra system, across varying noise levels, initial conditions, and predictions far into the future, even on previously unseen initial conditions. CODE exhibits remarkable extrapolation capabilities even when evaluated under novel initial conditions and shows advantages compared to well-examined methods using neural networks (NeuralODE) or kernel approximators (KernelODE) as the RHS representer. We observe that the high flexibility of NeuralODE and KernelODE degrades extrapolation capabilities under scarce data and measurement noise. Finally, we provide practical guidelines for robust optimization of dynamics-learning problems and illustrate them in the accompanying code.

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.

Marta D'Elia, Hang Deng, Cedric Fraces et al.

The "Workshop on Machine learning in heterogeneous porous materials" brought together international scientific communities of applied mathematics, porous media, and material sciences with experts in the areas of heterogeneous materials, machine learning (ML) and applied mathematics to identify how ML can advance materials research. Within the scope of ML and materials research, the goal of the workshop was to discuss the state-of-the-art in each community, promote crosstalk and accelerate multi-disciplinary collaborative research, and identify challenges and opportunities. As the end result, four topic areas were identified: ML in predicting materials properties, and discovery and design of novel materials, ML in porous and fractured media and time-dependent phenomena, Multi-scale modeling in heterogeneous porous materials via ML, and Discovery of materials constitutive laws and new governing equations. This workshop was part of the AmeriMech Symposium series sponsored by the National Academies of Sciences, Engineering and Medicine and the U.S. National Committee on Theoretical and Applied Mechanics.

Zitong Zhou, Nicholas Zabaras, Daniel M. Tartakovsky

Identifying the heterogeneous conductivity field and reconstructing the contaminant release history are key aspects of subsurface remediation. Achieving these two goals with limited and noisy hydraulic head and concentration measurements is challenging. The obstacles include solving an inverse problem for high-dimensional parameters, and the high-computational cost needed for the repeated forward modeling. We use a convolutional adversarial autoencoder (CAAE) for the parameterization of the heterogeneous non-Gaussian conductivity field with a low-dimensional latent representation. Additionally, we trained a three-dimensional dense convolutional encoder-decoder (DenseED) network to serve as the forward surrogate for the flow and transport processes. Combining the CAAE and DenseED forward surrogate models, the ensemble smoother with multiple data assimilation (ESMDA) algorithm is used to sample from the Bayesian posterior distribution of the unknown parameters, forming a CAAE-DenseED-ESMDA inversion framework. We applied this CAAE-DenseED-ESMDA inversion framework in a three-dimensional contaminant source and conductivity field identification problem. A comparison of the inversion results from CAAE-ESMDA with physical flow and transport simulator and CAAE-DenseED-ESMDA is provided, showing that accurate reconstruction results were achieved with a much higher computational efficiency.

Dong H. Song, Daniel M. Tartakovsky

Neural networks (NNs) are often used as surrogates or emulators of partial differential equations (PDEs) that describe the dynamics of complex systems. A virtually negligible computational cost of such surrogates renders them an attractive tool for ensemble-based computation, which requires a large number of repeated PDE solves. Since the latter are also needed to generate sufficient data for NN training, the usefulness of NN-based surrogates hinges on the balance between the training cost and the computational gain stemming from their deployment. We rely on multi-fidelity simulations to reduce the cost of data generation for subsequent training of a deep convolutional NN (CNN) using transfer learning. High- and low-fidelity images are generated by solving PDEs on fine and coarse meshes, respectively. We use theoretical results for multilevel Monte Carlo to guide our choice of the numbers of images of each kind. We demonstrate the performance of this multi-fidelity training strategy on the problem of estimation of the distribution of a quantity of interest, whose dynamics is governed by a system of nonlinear PDEs (parabolic PDEs of multi-phase flow in heterogeneous porous media) with uncertain/random parameters. Our numerical experiments demonstrate that a mixture of a comparatively large number of low-fidelity data and smaller numbers of high- and low-fidelity data provides an optimal balance of computational speed-up and prediction accuracy. The former is reported relative to both CNN training on high-fidelity images only and Monte Carlo solution of the PDEs. The latter is expressed in terms of both the Wasserstein distance and the Kullback-Leibler divergence.

Tyler E. Maltba, Hongli Zhao, Daniel M. Tartakovsky

Neuronal dynamics is driven by externally imposed or internally generated random excitations/noise, and is often described by systems of random or stochastic ordinary differential equations. Such systems admit a distribution of solutions, which is (partially) characterized by the single-time joint probability density function (PDF) of system states. It can be used to calculate such information-theoretic quantities as the mutual information between the stochastic stimulus and various internal states of the neuron (e.g., membrane potential), as well as various spiking statistics. When random excitations are modeled as Gaussian white noise, the joint PDF of neuron states satisfies exactly a Fokker-Planck equation. However, most biologically plausible noise sources are correlated (colored). In this case, the resulting PDF equations require a closure approximation. We propose two methods for closing such equations: a modified nonlocal large-eddy-diffusivity closure and a data-driven closure relying on sparse regression to learn relevant features. The closures are tested for the stochastic non-spiking leaky integrate-and-fire and FitzHugh-Nagumo (FHN) neurons driven by sine-Wiener noise. Mutual information and total correlation between the random stimulus and the internal states of the neuron are calculated for the FHN neuron.

Søren Taverniers, Eric J. Hall, Markos A. Katsoulakis et al.

Timely completion of design cycles for complex systems ranging from consumer electronics to hypersonic vehicles relies on rapid simulation-based prototyping. The latter typically involves high-dimensional spaces of possibly correlated control variables (CVs) and quantities of interest (QoIs) with non-Gaussian and possibly multimodal distributions. We develop a model-agnostic, moment-independent global sensitivity analysis (GSA) that relies on differential mutual information to rank the effects of CVs on QoIs. The data requirements of this information-theoretic approach to GSA are met by replacing computationally intensive components of the physics-based model with a deep neural network surrogate. Subsequently, the GSA is used to explain the network predictions, and the surrogate is deployed to close design loops. Viewed as an uncertainty quantification method for interrogating the surrogate, this framework is compatible with a wide variety of black-box models. We demonstrate that the surrogate-driven mutual information GSA provides useful and distinguishable rankings on two applications of interest in energy storage. Consequently, our information-theoretic GSA provides an "outer loop" for accelerated product design by identifying the most and least sensitive input directions and performing subsequent optimization over appropriately reduced parameter subspaces.

Eric J. Hall, Søren Taverniers, Markos A. Katsoulakis et al.

We introduce the concept of a Graph-Informed Neural Network (GINN), a hybrid approach combining deep learning with probabilistic graphical models (PGMs) that acts as a surrogate for physics-based representations of multiscale and multiphysics systems. GINNs address the twin challenges of removing intrinsic computational bottlenecks in physics-based models and generating large data sets for estimating probability distributions of quantities of interest (QoIs) with a high degree of confidence. Both the selection of the complex physics learned by the NN and its supervised learning/prediction are informed by the PGM, which includes the formulation of structured priors for tunable control variables (CVs) to account for their mutual correlations and ensure physically sound CV and QoI distributions. GINNs accelerate the prediction of QoIs essential for simulation-based decision-making where generating sufficient sample data using physics-based models alone is often prohibitively expensive. Using a real-world application grounded in supercapacitor-based energy storage, we describe the construction of GINNs from a Bayesian network-embedded homogenized model for supercapacitor dynamics, and demonstrate their ability to produce kernel density estimates of relevant non-Gaussian, skewed QoIs with tight confidence intervals.

Joseph Bakarji, Daniel M. Tartakovsky

Statistical (machine learning) tools for equation discovery require large amounts of data that are typically computer generated rather than experimentally observed. Multiscale modeling and stochastic simulations are two areas where learning on simulated data can lead to such discovery. In both, the data are generated with a reliable but impractical model, e.g., molecular dynamics simulations, while a model on the scale of interest is uncertain, requiring phenomenological constitutive relations and ad-hoc approximations. We replace the human discovery of such models, which typically involves spatial/stochastic averaging or coarse-graining, with a machine-learning strategy based on sparse regression that can be executed in two modes. The first, direct equation-learning, discovers a differential operator from the whole dictionary. The second, constrained equation-learning, discovers only those terms in the differential operator that need to be discovered, i.e., learns closure approximations. We illustrate our approach by learning a deterministic equation that governs the spatiotemporal evolution of the probability density function of a system state whose dynamics are described by a nonlinear partial differential equation with random inputs. A series of examples demonstrates the accuracy, robustness, and limitations of our approach to equation discovery.

Hannah Lu, Daniel M. Tartakovsky

Dynamic mode decomposition (DMD), which the family of singular-value decompositions (SVD), is a popular tool of data-driven regression. While multiple numerical tests demonstrated the power and efficiency of DMD in representing data (i.e., in the interpolation mode), applications of DMD as a predictive tool (i.e., in the extrapolation mode) are scarce. This is due, in part, to the lack of rigorous error estimators for DMD-based predictions. We provide a theoretical error estimator for DMD extrapolation of numerical solutions to linear and nonlinear parabolic equations. This error analysis allows one to monitor and controls the errors associated with DMD-based temporal extrapolation of numerical solutions to parabolic differential equations. We use several computational experiments to verify the robustness of our error estimators and to compare the predictive ability of DMD with that of proper orthogonal decomposition (POD), another member of the SVD family. Our analysis demonstrates the importance of a proper selection of observables, as predicted by the Koopman operator theory. In all the tests considered, DMD outperformed POD in terms of efficiency due to its iteration-free feature. In some of these experiments, POD proved to be more accurate than DMD. This suggests that DMD is preferable for obtaining a fast prediction with slightly lower accuracy, while POD should be used if the accuracy is paramount.

Kimoon Um, Eric Joseph Hall, Markos A. Katsoulakis et al.

Microscopic (pore-scale) properties of porous media affect and often determine their macroscopic (continuum- or Darcy-scale) counterparts. Understanding the relationship between processes on these two scales is essential to both the derivation of macroscopic models of, e.g., transport phenomena in natural porous media, and the design of novel materials, e.g., for energy storage. Most microscopic properties exhibit complex statistical correlations and geometric constraints, which presents challenges for the estimation of macroscopic quantities of interest (QoIs), e.g., in the context of global sensitivity analysis (GSA) of macroscopic QoIs with respect to microscopic material properties. We present a systematic way of building correlations into stochastic multiscale models through Bayesian networks. This allows us to construct the joint probability density function (PDF) of model parameters through causal relationships that emulate engineering processes, e.g., the design of hierarchical nanoporous materials. Such PDFs also serve as input for the forward propagation of parametric uncertainty; our findings indicate that the inclusion of causal relationships impacts predictions of macroscopic QoIs. To assess the impact of correlations and causal relationships between microscopic parameters on macroscopic material properties, we use a moment-independent GSA based on the differential mutual information. Our GSA accounts for the correlated inputs and complex non-Gaussian QoIs. The global sensitivity indices are used to rank the effect of uncertainty in microscopic parameters on macroscopic QoIs, to quantify the impact of causality on the multiscale model's predictions, and to provide physical interpretations of these results for hierarchical nanoporous materials.