Matthias Chung

J. Tanner Slagel, Julianne Chung, Matthias Chung et al.

In this paper, we investigate iterative methods that are based on sampling of the data for computing Tikhonov-regularized solutions. We focus on very large inverse problems where access to the entire data set is not possible all at once (e.g., for problems with streaming or massive datasets). Row-access methods provide an ideal framework for solving such problems, since they only require access to "blocks" of the data at any given time. However, when using these iterative sampling methods to solve inverse problems, the main challenges include a proper choice of the regularization parameter, appropriate sampling strategies, and a convergence analysis. To address these challenges, we first describe a family of sampled iterative methods that can incorporate data as they become available (e.g., randomly sampled). We consider two sampled iterative methods, where the iterates can be characterized as solutions to a sequence of approximate Tikhonov problems. The first method requires the regularization parameter to be fixed a priori and converges asymptotically to an unregularized solution for randomly sampled data. This is undesirable for inverse problems. Thus, we focus on the second method where the main benefits are that the regularization parameter can be updated during the iterative process and the iterates converge asymptotically to a Tikhonov-regularized solution. We describe adaptive approaches to update the regularization parameter that are based on sampled residuals, and we describe a limited-memory variant for larger problems. Numerical examples, including a large-scale super-resolution imaging example, demonstrate the potential for these methods.

Julianne Chung, Matthias Chung

In this paper, we consider optimal low-rank regularized inverse matrix approximations and their applications to inverse problems. We give an explicit solution to a generalized rank-constrained regularized inverse approximation problem, where the key novelties are that we allow for updates to existing approximations and we can incorporate additional probability distribution information. Since computing optimal regularized inverse matrices under rank constraints can be challenging, especially for problems where matrices are large and sparse or are only accessable via function call, we propose an efficient rank-update approach that decomposes the problem into a sequence of smaller rank problems. Using examples from image deblurring, we demonstrate that more accurate solutions to inverse problems can be achieved by using rank-updates to existing regularized inverse approximations. Furthermore, we show the potential benefits of using optimal regularized inverse matrix updates for solving perturbed tomographic reconstruction problems.

Babak Maboudi Afkham, Julianne Chung, Matthias Chung

In this work, we describe a new approach that uses variational encoder-decoder (VED) networks for efficient goal-oriented uncertainty quantification for inverse problems. Contrary to standard inverse problems, these approaches are \emph{goal-oriented} in that the goal is to estimate some quantities of interest (QoI) that are functions of the solution of an inverse problem, rather than the solution itself. Moreover, we are interested in computing uncertainty metrics associated with the QoI, thus utilizing a Bayesian approach for inverse problems that incorporates the prediction operator and techniques for exploring the posterior. This may be particularly challenging, especially for nonlinear, possibly unknown, operators and nonstandard prior assumptions. We harness recent advances in machine learning, i.e., VED networks, to describe a data-driven approach to large-scale inverse problems. This enables a real-time goal-oriented uncertainty quantification for the QoI. One of the advantages of our approach is that we avoid the need to solve challenging inversion problems by training a network to approximate the mapping from observations to QoI. Another main benefit is that we enable uncertainty quantification for the QoI by leveraging probability distributions in the latent space. This allows us to efficiently generate QoI samples and circumvent complicated or even unknown forward models and prediction operators. Numerical results from medical tomography reconstruction and nonlinear hydraulic tomography demonstrate the potential and broad applicability of the approach.

Emma Hart, Bas Peters, Julianne Chung et al.

This work describes a novel data-driven latent space inference framework built on paired autoencoders to handle observational inconsistencies when solving inverse problems. Our approach uses two autoencoders, one for the parameter space and one for the observation space, connected by learned mappings between the autoencoders' latent spaces. These mappings enable a surrogate for regularized inversion and optimization in low-dimensional, informative latent spaces. Our flexible framework can work with partial, noisy, or out-of-distribution data, all while maintaining consistency with the underlying physical models. The paired autoencoders enable reconstruction of corrupted data, and then use the reconstructed data for parameter estimation, which produces more accurate reconstructions compared to paired autoencoders alone and end-to-end encoder-decoders of the same architecture, especially in scenarios with data inconsistencies. We demonstrate our approaches on two imaging examples in medical tomography and geophysical seismic-waveform inversion, but the described approaches are broadly applicable to a variety of inverse problems in scientific and engineering applications.

John E. Darges, Babak Maboudi Afkham, Matthias Chung

We introduce Neural Optimal Design of Experiments, a learning-based framework for optimal experimental design in inverse problems that avoids classical bilevel optimization and indirect sparsity regularization. NODE jointly trains a neural reconstruction model and a fixed-budget set of continuous design variables representing sensor locations, sampling times, or measurement angles, within a single optimization loop. By optimizing measurement locations directly rather than weighting a dense grid of candidates, the proposed approach enforces sparsity by design, eliminates the need for l1 tuning, and substantially reduces computational complexity. We validate NODE on an analytically tractable exponential growth benchmark, on MNIST image sampling, and illustrate its effectiveness on a real world sparse view X ray CT example. In all cases, NODE outperforms baseline approaches, demonstrating improved reconstruction accuracy and task-specific performance.

Jack Michael Solomon, Rishi Leburu, Matthias Chung

Inverse problems are fundamental to many scientific and engineering disciplines; they arise when one seeks to reconstruct hidden, underlying quantities from noisy measurements. Many applications demand not just point estimates but interpretable uncertainty. Providing fast inference alongside uncertainty estimates remains challenging yet desirable in numerous applications. We propose the Variational Sparse Paired Autoencoder (vsPAIR) to address this challenge. The architecture pairs a standard VAE encoding observations with a sparse VAE encoding quantities of interest, connected through a learned latent mapping. The variational structure enables uncertainty estimation, the paired architecture encourages interpretability by anchoring QoI representations to clean data, and sparse encodings provide structure by concentrating information into identifiable factors rather than diffusing across all dimensions. We also propose modifications to existing sparse VAE methods: a hard-concrete spike-and-slab relaxation for differentiable training and a beta hyperprior for adaptive sparsity levels. To validate the effectiveness of our proposed architecture, we conduct experiments on blind inpainting and computed tomography, demonstrating that vsPAIR is a capable inverse problem solver that can provide interpretable and structured uncertainty estimates.

Matthias Chung, Emma Hart, Julianne Chung et al.

We consider the solution of nonlinear inverse problems where the forward problem is a discretization of a partial differential equation. Such problems are notoriously difficult to solve in practice and require minimizing a combination of a data-fit term and a regularization term. The main computational bottleneck of typical algorithms is the direct estimation of the data misfit. Therefore, likelihood-free approaches have become appealing alternatives. Nonetheless, difficulties in generalization and limitations in accuracy have hindered their broader utility and applicability. In this work, we use a paired autoencoder framework as a likelihood-free estimator for inverse problems. We show that the use of such an architecture allows us to construct a solution efficiently and to overcome some known open problems when using likelihood-free estimators. In particular, our framework can assess the quality of the solution and improve on it if needed. We demonstrate the viability of our approach using examples from full waveform inversion and inverse electromagnetic imaging.

Emma Hart, Julianne Chung, Matthias Chung

In this work, we describe a new data-driven approach for inverse problems that exploits technologies from machine learning, in particular autoencoder network structures. We consider a paired autoencoder framework, where two autoencoders are used to efficiently represent the input and target spaces separately and optimal mappings are learned between latent spaces, thus enabling forward and inverse surrogate mappings. We focus on interpretations using Bayes risk and empirical Bayes risk minimization, and we provide various theoretical results and connections to existing works on low-rank matrix approximations. Similar to end-to-end approaches, our paired approach creates a surrogate model for forward propagation and regularized inversion. However, our approach outperforms existing approaches in scenarios where training data for unsupervised learning are readily available but training pairs for supervised learning are scarce. Furthermore, we show that cheaply computable evaluation metrics are available through this framework and can be used to predict whether the solution for a new sample should be predicted well.

Moritz Piening, Matthias Chung

Wasserstein distances greatly influenced and coined various types of generative neural network models. Wasserstein autoencoders are particularly notable for their mathematical simplicity and straight-forward implementation. However, their adaptation to the conditional case displays theoretical difficulties. As a remedy, we propose the use of two paired autoencoders. Under the assumption of an optimal autoencoder pair, we leverage the pairwise independence condition of our prescribed Gaussian latent distribution to overcome this theoretical hurdle. We conduct several experiments to showcase the practical applicability of the resulting paired Wasserstein autoencoders. Here, we consider imaging tasks and enable conditional sampling for denoising, inpainting, and unsupervised image translation. Moreover, we connect our image translation model to the Monge map behind Wasserstein-2 distances.

Matthias Chung, Bas Peters, Michael Solomon

In this book chapter, we discuss recent advances in data-driven approaches for inverse problems. In particular, we focus on the \emph{paired autoencoder} framework, which has proven to be a powerful tool for solving inverse problems in scientific computing. The paired autoencoder framework is a novel approach that leverages the strengths of both data-driven and model-based methods by projecting both the data and the quantity of interest into a latent space and mapping these latent spaces to provide surrogate forward and inverse mappings. We illustrate the advantages of this approach through numerical experiments, including seismic imaging and classical inpainting: nonlinear and linear inverse problems, respectively. Although the paired autoencoder framework is likelihood-free, it generates multiple data- and model-based reconstruction metrics that help assess whether examples are in or out of distribution. In addition to direct model estimates from data, the paired autoencoder enables latent-space refinement to fit the observed data accurately. Numerical experiments show that this procedure, combined with the latent-space initial guess, is essential for high-quality estimates, even when data noise exceeds the training regime. We also introduce two novel variants that combine variational and paired autoencoder ideas, maintaining the original benefits while enabling sampling for uncertainty analysis.

Matthias Chung, Rick Archibald, Paul Atzberger et al.

Scientific datasets present unique challenges for machine learning-driven compression methods, including more stringent requirements on accuracy and mitigation of potential invalidating artifacts. Drawing on results from compressed sensing and rate-distortion theory, we introduce effective data compression methods by developing autoencoders using high dimensional latent spaces that are $L^1$-regularized to obtain sparse low dimensional representations. We show how these information-rich latent spaces can be used to mitigate blurring and other artifacts to obtain highly effective data compression methods for scientific data. We demonstrate our methods for short angle scattering (SAS) datasets showing they can achieve compression ratios around two orders of magnitude and in some cases better. Our compression methods show promise for use in addressing current bottlenecks in transmission, storage, and analysis in high-performance distributed computing environments. This is central to processing the large volume of SAS data being generated at shared experimental facilities around the world to support scientific investigations. Our approaches provide general ways for obtaining specialized compression methods for targeted scientific datasets.

Matthias Chung, Deepanshu Verma, Max Collins et al.

Over the past decade, scientific machine learning has transformed the development of mathematical and computational frameworks for analyzing, modeling, and predicting complex systems. From inverse problems to numerical PDEs, dynamical systems, and model reduction, these advances have pushed the boundaries of what can be simulated. Yet they have often progressed in parallel, with representation learning and algorithmic solution methods evolving largely as separate pipelines. With \emph{Latent Twins}, we propose a unifying mathematical framework that creates a hidden surrogate in latent space for the underlying equations. Whereas digital twins mirror physical systems in the digital world, Latent Twins mirror mathematical systems in a learned latent space governed by operators. Through this lens, classical modeling, inversion, model reduction, and operator approximation all emerge as special cases of a single principle. We establish the fundamental approximation properties of Latent Twins for both ODEs and PDEs and demonstrate the framework across three representative settings: (i) canonical ODEs, capturing diverse dynamical regimes; (ii) a PDE benchmark using the shallow-water equations, contrasting Latent Twin simulations with DeepONet and forecasts with a 4D-Var baseline; and (iii) a challenging real-data geopotential reanalysis dataset, reconstructing and forecasting from sparse, noisy observations. Latent Twins provide a compact, interpretable surrogate for solution operators that evaluate across arbitrary time gaps in a single-shot, while remaining compatible with scientific pipelines such as assimilation, control, and uncertainty quantification. Looking forward, this framework offers scalable, theory-grounded surrogates that bridge data-driven representation learning and classical scientific modeling across disciplines.

Alexander DeLise, Kyle Loh, Krish Patel et al.

Across scientific domains, a fundamental challenge is to characterize and compute the mappings from underlying physical processes to observed signals and measurements. While nonlinear neural networks have achieved considerable success, they remain theoretically opaque, which hinders adoption in contexts where interpretability is paramount. In contrast, linear neural networks serve as a simple yet effective foundation for gaining insight into these complex relationships. In this work, we develop a unified theoretical framework for analyzing linear encoder-decoder architectures through the lens of Bayes risk minimization for solving data-driven scientific machine learning problems. We derive closed-form, rank-constrained linear and affine linear optimal mappings for forward modeling and inverse recovery tasks. Our results generalize existing formulations by accommodating rank-deficiencies in data, forward operators, and measurement processes. We validate our theoretical results by conducting numerical experiments on datasets from simple biomedical imaging, financial factor analysis, and simulations involving nonlinear fluid dynamics via the shallow water equations. This work provides a robust baseline for understanding and benchmarking learned neural network models for scientific machine learning problems.

Elizabeth Newman, Julianne Chung, Matthias Chung et al.

Deep neural networks (DNNs) have shown their success as high-dimensional function approximators in many applications; however, training DNNs can be challenging in general. DNN training is commonly phrased as a stochastic optimization problem whose challenges include non-convexity, non-smoothness, insufficient regularization, and complicated data distributions. Hence, the performance of DNNs on a given task depends crucially on tuning hyperparameters, especially learning rates and regularization parameters. In the absence of theoretical guidelines or prior experience on similar tasks, this requires solving many training problems, which can be time-consuming and demanding on computational resources. This can limit the applicability of DNNs to problems with non-standard, complex, and scarce datasets, e.g., those arising in many scientific applications. To remedy the challenges of DNN training, we propose slimTrain, a stochastic optimization method for training DNNs with reduced sensitivity to the choice hyperparameters and fast initial convergence. The central idea of slimTrain is to exploit the separability inherent in many DNN architectures; that is, we separate the DNN into a nonlinear feature extractor followed by a linear model. This separability allows us to leverage recent advances made for solving large-scale, linear, ill-posed inverse problems. Crucially, for the linear weights, slimTrain does not require a learning rate and automatically adapts the regularization parameter. Since our method operates on mini-batches, its computational overhead per iteration is modest. In our numerical experiments, slimTrain outperforms existing DNN training methods with the recommended hyperparameter settings and reduces the sensitivity of DNN training to the remaining hyperparameters.

Babak Maboudi Afkham, Julianne Chung, Matthias Chung

In this work, we describe a new approach that uses deep neural networks (DNN) to obtain regularization parameters for solving inverse problems. We consider a supervised learning approach, where a network is trained to approximate the mapping from observation data to regularization parameters. Once the network is trained, regularization parameters for newly obtained data can be computed by efficient forward propagation of the DNN. We show that a wide variety of regularization functionals, forward models, and noise models may be considered. The network-obtained regularization parameters can be computed more efficiently and may even lead to more accurate solutions compared to existing regularization parameter selection methods. We emphasize that the key advantage of using DNNs for learning regularization parameters, compared to previous works on learning via optimal experimental design or empirical Bayes risk minimization, is greater generalizability. That is, rather than computing one set of parameters that is optimal with respect to one particular design objective, DNN-computed regularization parameters are tailored to the specific features or properties of the newly observed data. Thus, our approach may better handle cases where the observation is not a close representation of the training set. Furthermore, we avoid the need for expensive and challenging bilevel optimization methods as utilized in other existing training approaches. Numerical results demonstrate the potential of using DNNs to learn regularization parameters.

Lars Ruthotto, Julianne Chung, Matthias Chung

In this paper, we address the challenging problem of optimal experimental design (OED) of constrained inverse problems. We consider two OED formulations that allow reducing the experimental costs by minimizing the number of measurements. The first formulation assumes a fine discretization of the design parameter space and uses sparsity promoting regularization to obtain an efficient design. The second formulation parameterizes the design and seeks optimal placement for these measurements by solving a small-dimensional optimization problem. We consider both problems in a Bayes risk as well as an empirical Bayes risk minimization framework. For the unconstrained inverse state problem, we exploit the closed form solution for the inner problem to efficiently compute derivatives for the outer OED problem. The empirical formulation does not require an explicit solution of the inverse problem and therefore allows to integrate constraints efficiently. A key contribution is an efficient optimization method for solving the resulting, typically high-dimensional, bilevel optimization problem using derivative-based methods. To overcome the lack of non-differentiability in active set methods for inequality constraints problems, we use a relaxed interior point method. To address the growing computational complexity of empirical Bayes OED, we parallelize the computation over the training models. Numerical examples and illustrations from tomographic reconstruction, for various data sets and under different constraints, demonstrate the impact of constraints on the optimal design and highlight the importance of OED for constrained problems.

Julianne Chung, Matthias Chung, J. Tanner Slagel et al.

We describe stochastic Newton and stochastic quasi-Newton approaches to efficiently solve large linear least-squares problems where the very large data sets present a significant computational burden (e.g., the size may exceed computer memory or data are collected in real-time). In our proposed framework, stochasticity is introduced in two different frameworks as a means to overcome these computational limitations, and probability distributions that can exploit structure and/or sparsity are considered. Theoretical results on consistency of the approximations for both the stochastic Newton and the stochastic quasi-Newton methods are provided. The results show, in particular, that stochastic Newton iterates, in contrast to stochastic quasi-Newton iterates, may not converge to the desired least-squares solution. Numerical examples, including an example from extreme learning machines, demonstrate the potential applications of these methods.