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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

ℤ2 × ℤ2 Equivariant Quantum Neural Networks: Benchmarking against Classical Neural Networks

This paper presents a comparative analysis of the performance of Equivariant Quantum Neural Networks (EQNNs) and Quantum Neural Networks (QNNs), juxtaposed against their classical counterparts: Equivariant Neural Networks (ENNs) and Deep Neural Networks (DNNs). We evaluate the performance of each network with three two-dimensional toy examples for a binary classification task, focusing on model complexity (measured by the number of parameters) and the size of the training dataset. Our results show that the Z2×Z2 EQNN and the QNN provide superior performance for smaller parameter sets and modest training data samples.

Dong, Zhongtian (ORCID:0000000210003454)↗
DOE OSTI2022

A graph neural network (GNN) approach to basin-scale river network learning: the role of physics-based connectivity and data fusion

Abstract. Rivers and river habitats around the world are under sustained pressure from human activities and the changing global environment. Our ability to quantify and manage the river states in a timely manner is critical for protecting the public safety and natural resources. In recent years, vector-based river network models have enabled modeling of large river basins at increasingly fine resolutions, but are computationally demanding. This work presents a multistage, physics-guided, graph neural network (GNN) approach for basin-scale river network learning and streamflow forecasting. During training, we train a GNN model to approximate outputs of a high-resolution vector-based river network model; we then fine-tune the pretrained GNN model with streamflow observations. We further apply a graph-based, data-fusion step to correct prediction biases. The GNN-based framework is first demonstrated over a snow-dominated watershed in the western United States. A series of experiments are performed to test different training and imputation strategies. Results show that the trained GNN model can effectively serve as a surrogate of the process-based model with high accuracy, with median Kling–Gupta efficiency (KGE) greater than 0.97. Application of the graph-based data fusion further reduces mismatch between the GNN model and observations, with as much as 50 % KGE improvement over some cross-validation gages. To improve scalability, a graph-coarsening procedure is introduced and is demonstrated over a much larger basin. Results show that graph coarsening achieves comparable prediction skills at only a fraction of training cost, thus providing important insights into the degree of physical realism needed for developing large-scale GNN-based river network models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Optimizing the optimizer for physics-informed neural networks and Kolmogorov-Arnold networks

Physics-Informed Neural Networks (PINNs) have revolutionized the computation of PDE solutions by integrating partial differential equations (PDEs) into the neural network’s training process as soft constraints, becoming an important component of the scientific machine learning (SciML) ecosystem. More recently, physics-informed Kolmogorv-Arnold networks (PIKANs) have also shown to be effective and comparable in accuracy with PINNs. In their current implementation, both PINNs and PIKANs are mainly optimized using first-order methods like Adam, as well as quasi-Newton methods such as BFGS and its low-memory variant, L-BFGS. However, these optimizers often struggle with highly nonlinear and non-convex loss landscapes, leading to challenges such as slow convergence, local minima entrapment, and (non)degenerate saddle points. In this study, we investigate the performance of Self- Scaled BFGS (SSBFGS), Self-Scaled Broyden (SSBroyden) methods and other advanced quasi-Newton schemes, including BFGS and L-BFGS with different line search strategies. These methods dynamically rescale updates based on historical gradient information, thus enhancing training efficiency and accuracy. We systematically compare these optimizers – using both PINNs and PIKANs – on key challenging PDEs, including the Burgers, Allen-Cahn, Kuramoto-Sivashinsky, Ginzburg-Landau, and Stokes equations. Additionally, we evaluate the performance of SSBFGS and SSBroyden for Deep Operator Network (DeepONet) architectures, demonstrating their effectiveness for data-driven operator learning. Our findings provide state-of-the-art results with orders-of-magnitude accuracy improvements without the use of adaptive weights or any other enhancements typically employed in PINNs. More broadly, our work reveal insights into the effectiveness of quasi-Newton optimization strategies in significantly improving the convergence and accurate generalization of PINNs and PIKANs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Self-adaptive weights based on balanced residual decay rate for physics-informed neural networks and deep operator networks

Physics-informed deep learning has emerged as a promising alternative for solving partial differential equations. However, for complex problems, training these networks can still be challenging, often resulting in unsatisfactory accuracy and efficiency. In this work, we demonstrate that the failure of plain physics-informed neural networks arises from the significant discrepancy in the convergence rate of residuals at different training points, where the slowest convergence rate dominates the overall solution convergence. Based on these observations, we propose a pointwise adaptive weighting method that balances the residual decay rate across different training points. The performance of our proposed adaptive weighting method is compared with current state-of-the-art adaptive weighting methods on benchmark problems for both physics-informed neural networks and physics-informed deep operator networks. In conclusion, through extensive numerical results we demonstrate that our proposed approach of balanced residual decay rates offers several advantages, including bounded weights, high prediction accuracy, fast convergence rate, low training uncertainty, low computational cost, and ease of hyperparameter tuning.

Balanced convergence rate↗
DOE OSTI2025

Investigating the Vulnerabilities of the Direct Transfer Trip Scheme for Network Protector Units in the Secondary Networks of Electric Power Distribution Grids

Network protector units (NPUs) are crucial parts of the protection of secondary networks to effectively isolate faults occurring on the primary feeders. When a fault occurs on the primary feeder, there is a path of the fault current going through the service transformers that causes a negative flow of current on the NPU connected to the faulted feeder. Conventionally, NPUs rely on the direction of current with respect to the voltage to detect faults and make a correct trip decision. However, the conventional NPU logic does not allow the reverse power flow caused by distributed energy resources installed on secondary networks. The communication-assisted direct transfer trip logic for NPUs can be used to address this challenge. However, the communication-assisted scheme is exposed to some vulnerabilities arising from the disruption or corruption of the communicated data that can endanger the reliable operation of NPUs. This paper evaluates the impact of the malfunction of the communication system on the operation of communication-assisted NPU logic. To this end, the impact of packet modification and denial-of-service cyberattacks on the communication-assisted scheme are evaluated. The evaluation was performed using a hardware-in-the-loop (HIL) co-simulation testbed that includes both real-time power system and communication network digital simulators. This paper evaluates the impact of the cyberattacks for different fault scenarios and provides a list of recommendations to improve the reliability of communication-assisted NPU protection.

direct transfer trip↗
DOE OSTI2025

Network of networks: Time series clustering of AmeriFlux sites

Environmental observation networks, such as AmeriFlux, are foundational for monitoring ecosystem response to climate change, management practices, and natural disturbances; however, their effectiveness depends on their representativeness for the regions or continents. We proposed an empirical, time series approach to quantify the similarity of ecosystem fluxes across AmeriFlux sites. We extracted the diel and seasonal characteristics (i.e., amplitudes, phases) from carbon dioxide, water vapor, energy, and momentum fluxes, which reflect the effects of climate, plant phenology, and ecophysiology on the observations, and explored the potential aggregations of AmeriFlux sites through hierarchical clustering. While net radiation and temperature showed latitudinal clustering as expected, flux variables revealed a more uneven clustering with many small (number of sites < 5), unique groups and a few large (> 100) to intermediate (15–70) groups, highlighting the significant ecological regulations of ecosystem fluxes. Many identified unique groups were from under-sampled ecoregions and biome types of the International Geosphere-Biosphere Programme (IGBP), with distinct flux dynamics compared to the rest of the network. At the finer spatial scale, local topography, disturbance, management, edaphic, and hydrological regimes further enlarge the difference in flux dynamics within the groups. Nonetheless, our clustering approach is a data-driven method to interpret the AmeriFlux network, informing future cross-site syntheses, upscaling, and model-data benchmarking research. Finally, we highlighted the unique and underrepresented sites in the AmeriFlux network, which were found mainly in Hawaii and Latin America, mountains, and at under-sampled IGBP types (e.g., urban, open water), motivating the incorporation of new/unregistered sites from these groups.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Artificial neural network approach for multiphase segmentation of battery electrode nano-CT images

The segmentation of tomographic images of the battery electrode is a crucial processing step, which will have an additional impact on the results of material characterization and electrochemical simulation. However, manually labeling X-ray CT images (XCT) is time-consuming, and these XCT images are generally difficult to segment with histographical methods. We propose a deep learning approach with an asymmetrical depth encode-decoder convolutional neural network (CNN) for real-world battery material datasets. This network achieves high accuracy while requiring small amounts of labeled data and predicts a volume of billions voxel within few minutes. While applying supervised machine learning for segmenting real-world data, the ground truth is often absent. The results of segmentation are usually qualitatively justified by visual judgement. We try to unravel this fuzzy definition of segmentation quality by identifying the uncertainty due to the human bias diluted in the training data. Further CNN trainings using synthetic data show quantitative impact of such uncertainty on the determination of material’s properties. Nano-XCT datasets of various battery materials have been successfully segmented by training this neural network from scratch. We will also show that applying the transfer learning, which consists of reusing a well-trained network, can improve the accuracy of a similar dataset.

25 ENERGY STORAGE↗
DOE OSTI2021

Graph Neural Network for Object Reconstruction in Liquid Argon Time Projection Chambers

This paper presents a graph neural network (GNN) technique for low-level reconstruction of neutrino interactions in a Liquid Argon Time Projection Chamber (LArTPC). GNNs are still a relatively novel technique, and have shown great promise for similar reconstruction tasks in the LHC. In this paper, a multihead attention message passing network is used to classify the relationship between detector hits by labelling graph edges, determining whether hits were produced by the same underlying particle, and if so, the particle type. The trained model is 84% accurate overall, and performs best on the EM shower and muon track classes. The model’s strengths and weaknesses are discussed, and plans for developing this technique further are summarised.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Variational Monte Carlo Calculations of A ≤ 4 Nuclei with an Artificial Neural-Network Correlator Ansatz

Here, the complexity of many-body quantum wave functions is a central aspect of several fields of physics and chemistry where nonperturbative interactions are prominent. Artificial neural networks (ANNs) have proven to be a flexible tool to approximate quantum many-body states in condensed matter and chemistry problems. In this work we introduce a neural-network quantum state ansatz to model the ground-state wave function of light nuclei, and approximately solve the nuclear many-body Schrodinger equation. Using efficient stochastic sampling and optimization schemes, our approach extends pioneering applications of ANNs in the field, which present exponentially scaling algorithmic complexity. We compute the binding energies and point-nucleon densities of A ≤ 4 nuclei as emerging from a leading-order pionless effective field theory Hamiltonian. We successfully benchmark the ANN wave function against more conventional parametrizations based on two- and three-body Jastrow functions, and virtually exact Green's function Monte Carlo results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Towards 5G-Enabled Operational Technology for Process Monitoring and Network Slicing

Cyber-Physical Systems (CPS) are deployed to monitor physical processes in critical cyber-enabled services like power generation. However, CPS ecosystems are typically designed without robust security. While it is important to ensure optimal performance of the Operational Technology (OT) environments, security cannot be overlooked. To modernize traditional OT services, 5G technology is being integrated. 5G technology offers low latency and high availability, making it a suitable infrastructure for managing and monitoring physical processes. How-ever, integrating 5G mechanisms into large-scale OT networks introduces new implementation and performance challenges. Therefore, this paper presents a 5G-enabled CPS architecture (5G-CPS) that describes the necessary components, services, and communication protocols and conducts feasibility study to integrate 5G technology in industrial control system networks to understand the performance merits. The 5G-CPS architecture aims to minimize implementation and operational challenges associated with integrating 5G technology into constrained OT.

Aguayo, Jared M.↗
DOE OSTI2023

BitGNN: Unlocking the Performance Potential of Binary Graph Neural Networks on GPUs

Graph Neural Networks (GNNs) have shown compelling results in many graph-based learning tasks. They are, however, time-consuming. Recent work has shown a promising direction in improving GNN speed and shrinking the size — network binarization, which binarizes network values and operations. Prior work, however, mainly focused on algorithm designs, leaving it open on how to fully materialize the performance potential. This work fills the gap by proposing techniques to best map binary GNNs and their computations to fit the nature of bit manipulations, optimizations and algorithms to maximize BSpMM kernel efficiency, and solutions to other factors influencing the end-to-end time on GPUs. Results on real-world graphs show that the proposed techniques outperform state of-the-art binary GNN implementations by 21-67× with little accuracy loss.

Chen, Jou-An↗
DOE OSTI2024

Designing, Constructing, and Operating an IPv6 Network at SC23: A case study in implementing the IPv6 protocol on a heterogenous network that supports the SC23 conference

IPv6 is the current version of IP, the protocol that is used to route traffic across internet connections. This standard was originally developed as a new approach to mitigate concerns about address exhaustion and allow for near infinite scalability. While this protocol has gained significant support in mobile and broadband networks, as well as being the default for networks in emerging economies, it has yet to be fully adopted as a standard deployment model. Complications include legacy devices unable to support the proposed changes, as well as potential challenges that exist between devices that may not be able to fully implement current standards or configuration norms. The SCinet volunteers who deliver advanced networking to support the SC Conference set an ambitious goal of deploying an IPv6-only network at SC23. While the necessary technology is widely available and understood, the implications of deployment to support more than 15,000 users, each with multiple devices of different operating environments and ages, presents a unique technology and policy challenge. This paper will highlight the effort put into designing, implementing, and operating this innovative IPv6-only environment.

Robinson, Kate↗
DOE OSTI2026

Data for The Stem Cell-Type Transcriptome of Bioenergy Sorghum Reveals the Spatial Regulation of Secondary Cell Wall Networks

Bioenergy sorghum is a low-input, drought-resilient, deep-rooting annual crop that has high biomass yield potential enabling the sustainable production of biofuels, biopower, and bioproducts. Bioenergy sorghum’s 4-5 m stems account for ~80% of the harvested biomass. Stems accumulate high levels of sucrose that could be used to synthesize bioethanol and useful biopolymers if information about stem cell-type gene expression and regulation was available to enable engineering. To obtain this information, Laser Capture Microdissection (LCM) was used to isolate and collect transcriptome profiles from five major cell types that are present in stems of the sweet sorghum Wray. Transcriptome analysis identified genes with cell-type specific and cell-preferred expression patterns that reflect the distinct metabolic, transport, and regulatory functions of each cell type. Analysis of cell-type specific gene regulatory networks (GRNs) revealed that unique TF families contribute to distinct regulatory landscapes, where regulation is organized through various modes and identifiable network motifs. Cell-specific transcriptome data was combined with a stem developmental transcriptome dataset to identify the GRN that differentially activates the secondary cell wall (SCW) formation in stem xylem sclerenchyma and epidermal cells. The cell-type transcriptomic dataset provides a valuable source of information about the function of sorghum stem cell types and GRNs that will enable the engineering of bioenergy sorghum stems.

Software↗
DOE OSTI2021

Branched tube network and temperature regulating garment with branched tube network

In an embodiment of the present disclosure, a garment for regulating a temperature of a wearer is provided. The garment includes a fabric configured to be worn by the wearer. The fabric includes channels parallel to a primary surface of the fabric. The garment includes a branched tube network for circulating a working fluid. The branched tube network is disposed in the channels of the fabric. The branched tube network includes a plurality of tubes wherein at least one end of each tube of the plurality of tubes is branched and connected to two daughter tubes, or more, the connection having a branch angle of between 1 and 359 degrees, inclusive. The tube network has at least two levels of branches.

Fan, Jintu↗
DOE OSTI2022

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Cobaltocenium derivatives are promising components of the anion exchange membranes due to their excellent thermal and alkaline stability under the operating conditions of a fuel cell. Here we present an efficient modeling approach of assessing the chemical stability of substituted cobaltocenium CoCp 2 + based on the computed electronic structure enhanced by machine learning techniques. Within the aqueous environment, the positive charge of the metal cation is balanced by the hydroxide anion through formation of the CoCp 2 + OH¯ complexes, whose dissociation is studied within the implicit solvent employing density functional theory. The data set of about 118 species based on 42 substituent groups characterized by a range of electron- donating (ED) and electron-withdrawing (EW) properties is constructed and analyzed. Given 12 carefully chosen chemistry-informed descriptors of the complexes and relevant fragments, the stability of the complexes is found to strongly correlate with the energies of the highest occupied and lowest unoccupied molecular orbitals, modulated by a switching function of the Hirshfeld charge. The latter is used as a measure of the electron withdrawing-donating character of the substituents. Based on this observation from the conventional regression analysis, two fully connected, feed-forward neural network (FNN) models with different unit structures, called the chemistry-informed (CINN) and the quadratic (QNN) neural networks, are developed. Both models predict the bond dissociation energies of the cobaltocenium complexes with mean relative errors less than 5.40% and average absolute errors less than 0.94 kcal/mol. The results show the potential of QNN to efficiently capture more complex relationships. Here, the concept of incorporating the domain (chemical) knowledge/insight into the neural network structure paves the way to applications of machine learning techniques with small data sets, ultimately leading to better predictive models compared to the conventional regression analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On the closedness and geometry of tensor network state sets

Tensor network states (TNS) are a powerful approach for the study of strongly correlated quantum matter. The curse of dimensionality is addressed by parametrizing the many-body state in terms of a network of partially contracted tensors. These tensors form a substantially reduced set of effective degrees of freedom. In practical algorithms, functionals like energy expectation values or overlaps are optimized over certain sets of TNS. Concerning algorithmic stability, it is important whether the considered sets are closed because, otherwise, the algorithms may approach a boundary point that is outside the TNS set and tensor elements diverge. Here we discuss the closedness and geometries of TNS sets, and we propose regularizations for optimization problems on non-closed TNS sets. We show that sets of matrix product states (MPS) with open boundary conditions, tree tensor network states, and the multiscale entanglement renormalization ansatz are always closed, whereas sets of translation-invariant MPS with periodic boundary conditions (PBC), heterogeneous MPS with PBC, and projected entangled pair states are generally not closed. The latter is done using explicit examples like the W state, states that we call two-domain states, and fine-grained versions thereof.

97 MATHEMATICS AND COMPUTING↗