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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Transfer learning of neural surrogates on multifidelity groundwater simulations

Multifidelity data used in the paper published in Advances in Water Resources 206 (2025) 105140, https://doi.org/10.1016/j.advwatres.2025.105140 The code used to process the data is openly available on GitHub at https://github.com/Model-Reduction-and-UQ-Group/Transfer_Learning_K_reconstruction Computationally inexpensive surrogates of process-based models, such as deep neural networks, enable ensemble-based computations used in risk assessment, data assimilation, etc. However, generation of large datasets required to train a neural network can be as expensive as the ensemble simulations themselves. We ameliorate this challenge by using data from multifidelity (MF) groundwater simulations and transfer learning (TL) to reduce data generation costs while maintaining model accuracy. As a computational example, we train a deep convolutional neural network (CNN) to reconstruct permeability fields from saturation maps derived from a multiphase flow model. Starting with very low- and low-fidelity data generated on increasingly coarse meshes, we pretrain the CNN, followed by output-layer training and fine-tuning using only a limited number of high-fidelity samples. We demonstrate the surrogate’s robustness when interpreting low-quality inputs—such as interpolated maps or data affected by noise—which has strong implications for the applicability in practical hydrogeological scenarios. This multilevel MF-TL strategy achieves a favorable trade-off between computational efficiency and predictive accuracy, significantly outperforming high-fidelity-only approaches under the same computational budget.

Chiofalo, Alessia [University of Bologna] (ORCID:0↗
DOE OSTI2025

Equation-Free Coarse Control of Distributed Parameter Systems via Local Neural Operators

The control of high-dimensional distributed parameter systems (DPS) remains a challenge when explicit coarse-grained equations are unavailable. Classical equation-free (EF) approaches rely on fine-scale simulators treated as black-box timesteppers. However, repeated simulations for steady-state computation, linearization, and control design are often computationally prohibitive, or the microscopic timestepper may not even be available, leaving us with data as the only resource. We propose a data-driven alternative that uses local neural operators, trained on spatiotemporal microscopic/mesoscopic data, to obtain efficient short-time solution operators. These surrogates are employed within Krylov subspace methods to compute coarse steady and unsteady-states, while also providing Jacobian information in a matrix-free manner. Krylov-Arnoldi iterations then approximate the dominant eigenspectrum, yielding reduced models that capture the open-loop slow dynamics without explicit Jacobian assembly. Both discrete-time Linear Quadratic Regulator (dLQR) and pole-placement (PP) controllers are based on this reduced system and lifted back to the full nonlinear dynamics, thereby closing the feedback loop.

93B52, 93C20, 47N70, 65J15, 65M32, 68T07, 68T20, 6↗
DOE OSTI2021

Explore Spatio‐Temporal Learning of Large Sample Hydrology Using Graph Neural Networks

Abstract Streamflow forecasting over gauged and ungauged basins play a vital role in water resources planning, especially under the changing climate. Increased availability of large sample hydrology data sets, together with recent advances in deep learning techniques, has presented new opportunities to explore temporal and spatial patterns in hydrological signatures for improving streamflow forecasting. The purpose of this study is to adapt and benchmark several state‐of‐the‐art graph neural network (GNN) architectures, including ChebNet, Graph Convolutional Network (GCN), and GraphWaveNet, for end‐to‐end graph learning. We explicitly represent river basins as nodes in a graph, learn the spatiotemporal nodal dependencies, and then use the learned relations to predict streamflow simultaneously across all nodes in the graph. The efficacy of the developed GNN models is investigated using the Catchment Attributes and MEteorology for Large‐sample Studies (CAMELS) data set under two settings, fixed graph topology (transductive learning), and variable graph topology (inductive learning), with the latter applicable to prediction in ungauged basins (PUB). Results indicate that GNNs are generally robust and computationally efficient, achieving similar or better performance than a baseline model trained using the long short‐term memory (LSTM) network. Further analyses are conducted to interpret the graph learning process at the edge and node levels and to investigate the effect of different model configurations. We conclude that graph learning constitutes a viable machine learning‐based method for aggregating spatiotemporal information from a multitude of sources for streamflow forecasting

Sun, Alexander Y.↗
DOE OSTI2025

Explainable multi-fidelity Bayesian neural network for distribution system state estimation

Distribution System State Estimation (DSSE) is frequently constrained by limited real-time measurements, the uncertainties introduced by distributed energy resources, and the presence of bad data. To address them, this paper proposes an enhanced Multi-Fidelity Bayesian Neural Network (MFBNN) DSSE approach. A low-fidelity layer based on a Deep Neural Network (DNN) is first pre-trained on pseudo-measurement data to learn fundamental state features. Subsequently, a high-fidelity Bayesian Neural Network (BNN) layer leverages limited but high-quality real-time measurements to refine these features, thereby achieving accurate DSSE. Additionally, the deep SHapley Additive exPlanation (SHAP) is developed to quantify the influence of measurement data on DSSE through dual perspectives of global feature importance and local nodal contributions, establishing a hierarchical explainability framework for machine learning-based DSSE. Comparative studies conducted on the IEEE 13-bus system and a real-world 2135-node system from Dominion Energy demonstrate that the proposed method excels in estimation accuracy, even under situations of high noise levels, bad data, and missing data. Further comparisons with Weighted Least Squares (WLS) and other machine learning-based DSSE approaches verify that the proposed framework offers higher accuracy, improved interpretability, and enhanced robustness.

Bad data↗
DOE OSTI2025

TorchBraid: High-Performance Layer-Parallel Training of Deep Neural Networks with MPI and GPU Acceleration

TorchBraid is a high-performance implementation of layer-parallel training for deep neural networks (DNNs) supporting MPI-based parallelism and GPU acceleration. Layer-parallel training has been developed to overcome the serialization inherent in forward and backward propagation of DNNs that limits utilization of computational resources in the strong scaling limit. To achieve this, TorchBraid integrates the PyTorch neural network framework with the state-of-the-art XBraid time-parallel library. Furthermore, this article presents the use and performance of TorchBraid, in addition to solutions for overcoming the algorithmic challenges inherent in combining automatic differentiation with layer-parallel. Results are presented with and without GPU acceleration for the Tiny ImageNet and MNIST image classification data sets, as well as recurrent neural networks. Overall, TorchBraid enables fast training of DNNs, both in a strong and weak scaling context. In addition to the TorchBraid software, several new advances in applying layer-parallel algorithms are detailed. Integration of layer-parallel with data-parallel algorithms is presented for the first time, showing the computational advantages of the combination. Standard deep learning techniques, like batch-normalization, are developed for layer-parallel training. Finally, a new approach combining layer-parallel with spatial coarsening in order to accelerate training for 3D image classification shows roughly a 10× speedup over serial execution.

Layer-parallel↗
DOE OSTI2025

Differentiable hybrid neural network approach for enhancing reactor dynamics simulations

Reactor dynamics simulations provide essential insights into the time-dependent behavior of nuclear reactors under various operating conditions. However, high-fidelity simulations can be computationally intensive, requiring significant computational resources. Here, to address this challenge, this study employs a differentiable hybrid model that utilizes neural networks as a corrector to enhance the performance of a low-fidelity simulation, aligning its predictions with those of a high-fidelity simulation. Low-fidelity and high-fidelity simulations were obtained by adjusting the mesh size in the System Dynamics Analysis Tool. The differentiable hybrid model was trained in two approaches: time-step-wise and sequence-wise. It was then applied to simulate various transients in a molten salt reactor. Its performance was evaluated by comparing its responses to transients against those of the high-fidelity simulation. An additional approach was performed using a data-driven model to correct the low-fidelity simulation. In comparison, the differentiable hybrid model showed significant improvements in transient prediction, effectively addressing the limitations of the low-fidelity simulations. The results highlighted the robustness of the differentiable hybrid model in both training approaches. It delivered simulations that were at least 3.8 times faster than high-fidelity models. In the time-step-wise approach, it achieved at least a 39% improvement in accuracy. In the sequence-wise approach, it showed at least an 81% accuracy improvement over the full transient. This approach offers a promising path for improving computational efficiency without compromising accuracy in nuclear reactor simulations, making it suitable for real-time digital twin applications.

42 - ENGINEERING↗
DOE OSTI2023

Sparse Convolutional Neural Networks for particle classification in ProtoDUNE-SP events

Deep Learning (DL) methods and Computer Vision are becoming important tools for event reconstruction in particle physics detectors. In this work, we report on the use of submanifold sparse convolutional neural networks (SparseNets) for the classification of track and shower hits from a DUNE prototype liquid-argon detector at CERN (ProtoDUNE-SP). By taking advantage of the three-dimensional nature of the problem we use a set of nine input features to classify sparse and locally dense hits associated to track or shower particles. The SparseNet has been trained on a test sample and shows promising results: efficiencies and purities greater than 90%. This has also been achieved with a considerable speedup and substantially less resource utilization with respect to other DL networks such as graph neural networks. This method offers great scalability advantages for future large neutrino detectors such as the planned DUNE experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

MADE3D™ (Manufacturing and Additive Design of Electric Machines Enabled by Three-Dimensional Printing) [SWR-20-70]

The MADE3D™ software uses advanced neural networks for realizing novel high torque density electric machine designs with desired functional specifications not limited to but including torque, magnetic loading, and mass. This software allows for a reduction in cost of design by using next-generation computational resources including the cloud while still maintaining high accuracy. The design of the neural networks allows for exploration of large design space and possibilities to find more optimal designs and accommodate new manufacturing technologies like 3D printing.

Sethuraman, Latha↗
DOE OSTI2020

Accelerated Charged Particle Tracking with Graph Neural Networks on FPGAs

We develop and study FPGA implementations of algorithms for charged particle tracking based on graph neural networks. The two complementary FPGA designs are based on OpenCL, a framework for writing programs that execute across heterogeneous platforms, and hls4ml, a high-level-synthesis-based compiler for neural network to firmware conversion. We evaluate and compare the resource usage, latency, and tracking performance of our implementations based on a benchmark dataset. We find a considerable speedup over CPU-based execution is possible, potentially enabling such algorithms to be used effectively in future computing workflows and the FPGA-based Level-1 trigger at the CERN Large Hadron Collider.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Speeding up and reducing memory usage for scientific machine learning via mixed precision

Scientific machine learning (SciML) has emerged as a versatile approach to address complex computational science and engineering problems. Within this field, physics-informed neural networks (PINNs) and deep operator networks (DeepONets) stand out as the leading techniques for solving partial differential equations by incorporating both physical equations and experimental data. However, training PINNs and DeepONets require significant computational resources, including long computational times and large amounts of memory. In search of computational efficiency, training neural networks using half precision (float16) rather than the conventional single (float32) or double (float64) precision has gained substantial interest, given the inherent benefits of reduced computational time and memory consumed. However, we find that float16 cannot be applied to SciML methods, because of gradient divergence at the start of training, weight updates going to zero, and the inability to converge to a local minima. To overcome these limitations, we explore mixed precision, which is an approach that combines the float16 and float32 numerical formats to reduce memory usage and increase computational speed. Our experiments showcase that mixed precision training not only substantially decreases training times and memory demands but also maintains model accuracy. Here, we also reinforce our empirical observations with a theoretical analysis. The research has broad implications for SciML in various computational applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

BUTTER-E - Energy Consumption Data for the BUTTER Empirical Deep Learning Dataset

The BUTTER-E - Energy Consumption Data for the BUTTER Empirical Deep Learning Dataset adds node-level energy consumption data from watt-meters to the primary sweep of the BUTTER - Empirical Deep Learning Dataset. This dataset contains energy consumption and performance data from 63,527 individual experimental runs spanning 30,582 distinct configurations: 13 datasets, 20 sizes (number of trainable parameters), 8 network "shapes", and 14 depths on both CPU and GPU hardware collected using node-level watt-meters. This dataset reveals the complex relationship between dataset size, network structure, and energy use, and highlights the impact of cache effects. BUTTER-E is intended to be joined with the BUTTER dataset (see "BUTTER - Empirical Deep Learning Dataset on OEDI" resource below) which characterizes the performance of 483k distinct fully connected neural networks but does not include energy measurements.

Array↗
DOE OSTI2022

Prediction of local concentration fields in porous media with chemical reaction using a multi scale convolutional neural network

The study of solute transport in porous media is of interest in many chemical engineering systems. Some example applications include packed bed catalytic reactors, filtration devices, and batteries. The pore scale modeling of these systems is time consuming and may require large computing resources, for this reason computational fluid dynamics (CFD) simulations are not practical if a large number of simulations is required, like in multiscale modeling, where a model at a large scale calls for pore scale simulations. It has been shown that neural networks can be trained with a dataset of flow simulations and then predict fields orders of magnitude faster, and with less computational resources, in new domains. However, it is crucial to provide the neural network with an effective description of the domain and the undergoing operating conditions to be able to train models that generalize accurately in unseen samples. Therefore, research is needed to employ neural networks in new complex systems. The appropriate training of a network for predicting coupled flow and solute transport processes is an outstanding problem due to the complex interplay between geometry and operating conditions. In this work, we train a multi scale convolutional neural network (MSNet) with a diverse dataset of simulations of transport and chemical reaction in porous media to predict the local concentration fields in images of porous media. Our dataset contains a wide diversity of sphere pack arrangements under different operating conditions (Péclet and Reynolds numbers). Further, we train a robust model by employing different input descriptors that represent the medium and the different operating conditions of each system. Our trained model is able to provide nearly instantaneous predictions, compared to around twenty hours of the CFD workflow, with less than 3.5% error on new geometries and transport conditions. Thus the model could be easily integrated in a multiscale workflow where fast response is needed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Multi-fidelity modeling to predict the rheological properties of fiber suspensions

Unveiling the rheological properties of fiber suspensions is of paramount interest to many industrial applications like biofuel production. The 3D numerical simulations of the suspension of fibers are often computationally expensive and time-consuming. Machine learning methods such as neural networks can simplify the prediction of rheological behavior; however, they require a relatively large training data set. Multi -fidelity models, which combine high-fidelity data from numerical simulations and less expensive lower fidelity data from resources such as simplified physical equations, can lead to optimized predictions. Here, we focus on a neural network with two levels of fidelity, i.e., high and low fidelity networks. To produce high-fidelity data, we perform direct numerical simulations to model the fibers as one-dimensional inextensible slender bodies that obey the Euler- Bernoulli beam equation. The Navier-Stokes equations govern the suspended fluid, and an immersed boundary method is used to couple the fluid and solid motion. The low-fidelity data is produced by using constitutive equations. Noticeable improvements have been observed in the accuracy of predicting the rheological behavior when a multi-fidelity network is used compared to the single-fidelity network.

Boodaghidizaji, Miad↗
DOE OSTI2022

Multi-fidelity modeling to predict the rheological properties of a suspension of fibers using neural networks and Gaussian processes

Unveiling the rheological properties of fiber suspensions is of paramount interest to many industrial applications. There are multiple factors, such as fiber aspect ratio and volume fraction, that play a significant role in altering the rheological behavior of suspensions. Three-dimensional (3D) numerical simulations of coupled differential equations of the suspension of fibers are computationally expensive and time-consuming. Machine learning algorithms can be trained on the available data and make predictions for the cases where no numerical data are available. However, some widely used machine learning surrogates, such as neural networks, require a relatively large training dataset to produce accurate predictions. Multi-fidelity models, which combine high-fidelity data from numerical simulations and less expensive lower fidelity data from resources such as simplified constitutive equations, can pave the way for more accurate predictions. Here, we focus on neural networks and the Gaussian processes with two levels of fidelity, i.e., high and low fidelity networks, to predict the steady-state rheological properties, and compare them to the single-fidelity network. High-fidelity data are obtained from direct numerical simulations based on an immersed boundary method to couple the fluid and solid motion. The low-fidelity data are produced by using constitutive equations. Multiple neural networks and the Gaussian process structures are used for the hyperparameter tuning purpose. Results indicate that with the best choice of hyperparameters, both the multi-fidelity Gaussian processes and neural networks are capable of making predictions with a high level of accuracy with neural networks demonstrating marginally better performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Automated Design of Neuromorphic Networks for Scientific Applications at the Edge

Designing spiking neural networks for neuromorphic deployment is a non-trivial task. It is further complicated when there are resource constraints for the neuromorphic implementation, such as size or power constraints, that may be present in edge applications. In this work, we utilize a previously presented approach, EONS, to design spiking neural networks for a memristive neuromorphic implementation for scientific data applications. We specifically use a multi-objective approach in EONS to maximize network accuracy on the scientific data application task, but also to minimize network size and energy. We illustrate that EONS determines both the network structure and the parameters, removing the burden from the user on determining the appropriate spiking neural network structure, and we show that the resulting networks are very different from the layered structure of typical neural networks. Finally, we show that the multi-objective approach produces smaller, more energy efficient networks than the original EONS approach and produces comparable accuracy to a back-propagation style training approach.

Schuman, Catherine↗
DOE OSTI2024

“Understanding Robustness Lottery”: A Geometric Visual Comparative Analysis of Neural Network Pruning Approaches

Deep learning approaches have provided state-of-the-art performance in many applications by relying on large and overparameterized neural networks. However, such networks are very brittle and are difficult to deploy on resource-limited platforms. Model pruning, i.e., reducing the size of the network, is a widely adopted strategy that can lead to a more robust and compact model. Many heuristics exist for model pruning, but our understanding of the pruning process remains limited due to the black-box nature of a neural network model. Empirical studies show that some heuristics improve performance whereas others can make models more brittle. Here, this work aims to shed light on how different pruning methods alter the network’s internal feature representation and the corresponding impact on model performance. To facilitate a comprehensive comparison and characterization of the high-dimensional model feature space, we introduce a visual geometric analysis of feature representations. We evaluated a set of critical geometric concepts decomposed from the commonly adopted classification loss and used them to design a visualization system to compare and highlight the impact of pruning on model performance and feature representation. The proposed tool provides an environment for an in-depth comparison of pruning methods and a comprehensive understanding of how the model responds to common data corruption. By leveraging the proposed visualization, machine learning researchers can reveal the similarities between pruning methods and redundancy in robustness evaluation benchmarks, obtain geometric insights about the differences between pruned models that achieve superior robustness performance, and identify samples that are robust or fragile to model pruning and common data corruption.

Li, Zhimin [Univ. of Utah, Salt Lake City, UT (Uni↗
DOE OSTI2023

Spatial-Temporal Recurrent Graph Neural Networks for Fault Diagnostics in Power Distribution Systems

Fault diagnostics are extremely important to decide proper actions toward fault isolation and system restoration. The growing integration of inverter-based distributed energy resources imposes strong influences on fault detection using traditional overcurrent relays. This paper utilizes emerging graph learning techniques to build new temporal recurrent graph neural network models for fault diagnostics. The temporal recurrent graph neural network structures can extract the spatial-temporal features from data of voltage measurement units installed at the critical buses. From these features, fault event detection, fault type/phase classification, and fault location are performed. Compared with previous works, the proposed temporal recurrent graph neural networks provide a better generalization for fault diagnostics. Moreover, the proposed scheme retrieves the voltage signals instead of current signals so that there is no need to install relays at all lines of the distribution system. Therefore, the proposed scheme is generalizable and not limited by the number of relays installed. The effectiveness of the proposed method is comprehensively evaluated on the Potsdam microgrid and IEEE 123-node system in comparison with other neural network structures.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Deep Learning for Subsurface Flow: A Comparative Study of U‐Net, Fourier Neural Operators, and Transformers in Underground Hydrogen Storage

Subsurface flow research is essential for the sustainable management of natural resources and the environment. Deep learning (DL) has significantly advanced this field by developing efficient and accurate surrogate models to replace computationally expensive physics‐based simulations. These surrogate models are commonly used to predict the spatiotemporal evolution of state variables, such as gas saturation and reservoir pressure, in heterogeneous geological formations. Despite the various DL models applied to this task, there is a lack of studies systematically comparing their performance. This absence of comparative analysis leads to somewhat arbitrary DL model selection in subsurface flow research, resulting in suboptimal performance and potentially inaccurate predictions. To bridge this gap, we conduct a systematic comparison study of three popular DL architectures—U‐Net, Fourier Neural Operators (FNO), and Segmentation Transformer (SETR)—in surrogate modeling of underground hydrogen storage (UHS). We focus on UHS due to its promise of enhancing clean energy resilience and its cyclic operational conditions that represent common scenarios in various subsurface applications. We evaluate the models based on accuracy, training cost, and inference speed. The comparison shows that U‐Net achieves the highest accuracy, followed by SETR and FNO. Despite its lower accuracy, FNO has the highest inference speed. SETR offers competitive accuracy with the least training memory usage, demonstrating the potential of transformers in learning subsurface flow. Our results provide guidance for selecting DL models for surrogate modeling in a wide range of subsurface flow problems.

42 ENGINEERING↗