Modern scientific simulations, observations, and large-scale experiments generate data at volumes that often exceed the limits of storage, processing, and analysis. This challenge drives the development of data reduction methods that efficiently manage massive datasets while preserving essential physical features and quantities of interest. In many scientific workflows, it is also crucial to enable data recovery from compressed representations - a task known as super-resolution - with guarantees on the preservation of key physical characteristics. A notable example is checkpointing and restarting, which is essential for long-running simulations to recover from failures, resume after interruptions, or examine intermediate results. In this work, we introduce a novel framework for scientific data compression and super-resolution, grounded in recent advances in learning exponential families. Our method preserves and quantifies uncertainty in physical quantities of interest and supports flexible trade-offs between compression ratio and reconstruction fidelity.

The efficacy of mathematical models heavily depends on the quality of the training data, yet collecting sufficient data is often expensive and challenging. Many modeling applications require inferring parameters only as a means to predict other quantities of interest (QoI). Because models often contain many unidentifiable (sloppy) parameters, QoIs often depend on a relatively small number of parameter combinations. Therefore, we introduce an information-matching criterion based on the Fisher Information Matrix to select the most informative training data from a candidate pool. This method ensures that the selected data contain sufficient information to learn only those parameters that are needed to constrain downstream QoIs. It is formulated as a convex optimization problem, making it scalable to large models and datasets. We demonstrate the effectiveness of this approach across various modeling problems in diverse scientific fields, including power systems and underwater acoustics. Finally, we use information-matching as a query function within an Active Learning loop for material science applications. In all these applications, we find that a relatively small set of optimal training data can provide the necessary information for achieving precise predictions. These results are encouraging for diverse future applications, particularly active learning in large machine learning models.

We present an approach called guaranteed block autoencoder that leverages Tensor Correlations (GBATC) for reducing the spatiotemporal data generated by computational fluid dynamics (CFD) and other scientific applications. It uses a multidimensional block of tensors (spanning in space and time) for both input and output, capturing the spatiotemporal and interspecies relationship within a tensor. The tensor consists of species that represent different elements in a CFD simulation. To guarantee the error bound of the reconstructed data, principal component analysis (PCA) is applied to the residual between the original and reconstructed data. This yields a basis matrix, which is then used to project the residual of each instance. The resulting coefficients are retained to enable accurate reconstruction. Experimental results demonstrate that our approach can deliver two orders of magnitude in reduction while still keeping the errors of primary data under scientifically acceptable bounds. Compared to reduction-based approaches based on SZ, our method achieves a substantially higher compression ratio for a given error bound or a better error for a given compression ratio.

Optimal experimental design (OED) provides a systematic approach to quantify and maximize the value of experimental data. Under a Bayesian approach, conventional OED maximizes the expected information gain (EIG) on model parameters. However, we are often interested in not the parameters themselves, but predictive quantities of interest (QoIs) that depend on the parameters in a nonlinear manner. We present a computational framework of predictive goal-oriented OED (GO-OED) suitable for nonlinear observation and prediction models, which seeks the experimental design providing the greatest EIG on the QoIs. In particular, we propose a nested Monte Carlo estimator for the QoI EIG, featuring Markov chain Monte Carlo for posterior sampling and kernel density estimation for evaluating the posterior-predictive density and its Kullback-Leibler divergence from the prior-predictive. The GO-OED design is then found by maximizing the EIG over the design space using Bayesian optimization. We demonstrate the effectiveness of the overall nonlinear GO-OED method, and illustrate its differences versus conventional non-GO-OED, through various test problems and an application of sensor placement for source inversion in a convection-diffusion field.

This paper focuses on the construction of non-intrusive Scientific Machine Learning (SciML) Reduced-Order Models (ROMs) for nonlinear, chaotic plasma turbulence simulations. In particular, we propose using Operator Inference (OpInf) to build low-cost physics-based ROMs from data for such simulations. As a representative example, we focus on the Hasegawa-Wakatani (HW) equations used for modeling two-dimensional electrostatic drift-wave plasma turbulence. For a comprehensive perspective of the potential of OpInf to construct accurate ROMs for this model, we consider a setup for the HW equations that leads to the formation of complex, nonlinear, and self-driven dynamics, and perform two sets of experiments. We first use the data obtained via a direct numerical simulation of the HW equations starting from a specific initial condition and train OpInf ROMs for predictions beyond the training time horizon. In the second, more challenging set of experiments, we train ROMs using the same dataset as before but this time perform predictions for six other initial conditions. Our results show that the OpInf ROMs capture the important features of the turbulent dynamics and generalize to new and unseen initial conditions while reducing the evaluation time of the high-fidelity model by up to five orders of magnitude in single-core performance. In the broader context of fusion research, this shows that non-intrusive SciML ROMs have the potential to drastically accelerate numerical studies, which can ultimately enable tasks such as the design and real-time control of optimized fusion devices.

One predominant challenge in additive manufacturing (AM) is to achieve specific material properties by manipulating manufacturing process parameters during the runtime. Such manipulation tends to increase the computational load imposed on existing simulation tools employed in AM. The goal of the present work is to construct a fast and accurate reduced-order model (ROM) for an AM model developed within the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, ultimately reducing the time/cost of AM control and optimization processes. Our adoption of the operator learning (OL) approach enabled us to learn a family of differential equations produced by altering process variables in the laser's Gaussian point heat source. More specifically, we used the Fourier neural operator (FNO) and deep operator network (DeepONet) to develop ROMs for time-dependent responses. Furthermore, we benchmarked the performance of these OL methods against a conventional deep neural network (DNN)-based ROM. Ultimately, we found that OL methods offer comparable performance and, in terms of accuracy and generalizability, even outperform DNN at predicting scalar model responses. The DNN-based ROM afforded the fastest training time. Furthermore, all the ROMs were faster than the original MOOSE model yet still provided accurate predictions. FNO had a smaller mean prediction error than DeepONet, with a larger variance for time-dependent responses. Unlike DNN, both FNO and DeepONet were able to simulate time series data without the need for dimensionality reduction techniques. The present work can help facilitate the AM optimization process by enabling faster execution of simulation tools while still preserving evaluation accuracy.

Cardiac digital twins provide a physics and physiology informed framework to deliver predictive and personalized medicine. However, high-fidelity multi-scale cardiac models remain a barrier to adoption due to their extensive computational costs and the high number of model evaluations needed for patient-specific personalization. Artificial Intelligence-based methods can make the creation of fast and accurate whole-heart digital twins feasible. In this work, we use Latent Neural Ordinary Differential Equations (LNODEs) to learn the temporal pressure-volume dynamics of a heart failure patient. Our surrogate model based on LNODEs is trained from 400 3D-0D whole-heart closed-loop electromechanical simulations while accounting for 43 model parameters, describing single cell through to whole organ and cardiovascular hemodynamics. The trained LNODEs provides a compact and efficient representation of the 3D-0D model in a latent space by means of a feedforward fully-connected Artificial Neural Network that retains 3 hidden layers with 13 neurons per layer and allows for 300x real-time numerical simulations of the cardiac function on a single processor of a standard laptop. This surrogate model is employed to perform global sensitivity analysis and robust parameter estimation with uncertainty quantification in 3 hours of computations, still on a single processor. We match pressure and volume time traces unseen by the LNODEs during the training phase and we calibrate 4 to 11 model parameters while also providing their posterior distribution. This paper introduces the most advanced surrogate model of cardiac function available in the literature and opens new important venues for parameter calibration in cardiac digital twins.

Data compression is becoming critical for storing scientific data because many scientific applications need to store large amounts of data and post process this data for scientific discovery. Unlike image and video compression algorithms that limit errors to primary data, scientists require compression techniques that accurately preserve derived quantities of interest (QoIs). This paper presents a physics-informed compression technique implemented as an end-to-end, scalable, GPU-based pipeline for data compression that addresses this requirement. Our hybrid compression technique combines machine learning techniques and standard compression methods. Specifically, we combine an autoencoder, an error-bounded lossy compressor to provide guarantees on raw data error, and a constraint satisfaction post-processing step to preserve the QoIs within a minimal error (generally less than floating point error). The effectiveness of the data compression pipeline is demonstrated by compressing nuclear fusion simulation data generated by a large-scale fusion code, XGC, which produces hundreds of terabytes of data in a single day. Our approach works within the ADIOS framework and results in compression by a factor of more than 150 while requiring only a few percent of the computational resources necessary for generating the data, making the overall approach highly effective for practical scenarios.

In a grid with a significant share of renewable generation, operators will need additional tools to evaluate the operational risk due to the increased volatility in load and generation. The computational requirements of the forward uncertainty propagation problem, which must solve numerous security-constrained economic dispatch (SCED) optimizations, is a major barrier for such real-time risk assessment. This paper proposes a Just-In-Time Risk Assessment Learning Framework (JITRALF) as an alternative. JITRALF trains risk surrogates, one for each hour in the day, using Machine Learning (ML) to predict the quantities needed to estimate risk, without explicitly solving the SCED problem. This significantly reduces the computational burden of the forward uncertainty propagation and allows for fast, real-time risk estimation. The paper also proposes a novel, asymmetric loss function and shows that models trained using the asymmetric loss perform better than those using symmetric loss functions. JITRALF is evaluated on the French transmission system for assessing the risk of insufficient operating reserves, the risk of load shedding, and the expected operating cost.

Timely completion of design cycles for multiscale and multiphysics 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/or 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. Large amounts of data, which are necessary to rank CVs with confidence, are cheaply generated by a deep neural network (DNN) surrogate model of the underlying process. The DNN predictions are made explainable by the GSA so that the DNN can be deployed to close design loops. Our information-theoretic framework is compatible with a wide variety of black-box models. Its application to multiscale supercapacitor design demonstrates that the CV rankings facilitated by a domain-aware Graph-Informed Neural Network are better resolved than their counterparts obtained with a physics-based model for a fixed computational budget. 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.