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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Uncertainty Quantification and Sensitivity Analysis of Low-Dimensional Manifold via Co-Kurtosis PCA in Combustion Modeling

For multi-scale multi-physics applications e.g., the turbulent combustion code Pele, robust and accurate dimensionality reduction is crucial to solving problems at exascale and beyond. A recently developed technique, Co-Kurtosis based Principal Component Analysis (CoK-PCA) which leverages principal vectors of co-kurtosis, is a promising alternative to traditional PCA for complex chemical systems. To improve the effectiveness of this approach, we employ Artificial Neural Networks for reconstructing thermo-chemical scalars, species production rates, and overall heat release rates corresponding to the full state space. Our focus is on bolstering confidence in this deep learning based non-linear reconstruction through Uncertainty Quantification (UQ) and Sensitivity Analysis (SA). UQ involves quantifying uncertainties in inputs and outputs, while SA identifies influential inputs. One of the noteworthy challenges is the computational expense inherent in both endeavors. To address this, we employ the Monte Carlo methods to effectively quantify and propagate uncertainties in our reduced spaces while managing computational demands. Our research carries profound implications not only for the realm of combustion modeling but also for a broader audience in UQ. By showcasing the reliability and robustness of CoK-PCA in dimensionality reduction and deep learning predictions, we empower researchers and decision-makers to navigate complex combustion systems with greater confidence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Historical Bolide Infrasound Dataset (1960–1972)

We present the first fully curated, publicly accessible archive of infrasonic records from ten large bolide events documented by the U.S. Air Force Technical Applications Center’s global microbarometer network between 1960 and 1972. Captured on analog strip-chart paper, these waveforms predate modern digital arrays and space-based sensors, making them a unique window on meteoroid activity in the mid-twentieth century. Prior studies drew important scientific conclusions from the records but released only limited artifacts, chiefly period–amplitude tables and unprocessed scans, leaving the underlying data inaccessible for independent study. The present release transforms those limited excerpts into a research-ready resource. By capturing ten large events in the mid-20th century, the dataset constitutes a critical reference point for assessing bolide activity before the advent of modern space-based and digital ground-based monitoring. The multi-year coverage and worldwide distribution of events provide a valuable reference for comparing past and more recent detections, facilitating assessments of long-term flux and the dynamics of acoustic wave propagation in Earth’s atmosphere. The dataset’s availability in a consolidated format ensures straightforward access to waveforms and derived measurements, supporting a wide range of scientific inquiries into bolide physics and infrasound monitoring. By preserving these historical acoustic observations, the collection maintains a significant record of mid-20th-century meteoroid entries. It thereby establishes a basis for further refinement of impact hazard evaluations, contributes to historical continuity in atmospheric observation, and enriches the study of meteoroid-generated infrasound signals on a global scale.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The Importance of Being Adaptable: An Exploration of the Power and Limitations of Domain Adaptation for Simulation-Based Inference with Galaxy Clusters

The application of deep machine learning methods in astronomy has exploded in the last decade, with new models showing remarkably improved performance on benchmark tasks. Not nearly enough attention is given to understanding the models' robustness, especially when the test data are systematically different from the training data, or "out of domain." Domain shift poses a significant challenge for simulation-based inference, where models are trained on simulated data but applied to real observational data. In this paper, we explore domain shift and test domain adaptation methods for a specific scientific case: simulation-based inference for estimating galaxy cluster masses from X-ray profiles. We build datasets to mimic simulation-based inference: a training set from the Magneticum simulation, a scatter-augmented training set to capture uncertainties in scaling relations, and a test set derived from the IllustrisTNG simulation. We demonstrate that the Test Set is out of domain in subtle ways that would be difficult to detect without careful analysis. We apply three deep learning methods: a standard neural network (NN), a neural network trained on the scatter-augmented input catalogs, and a Deep Reconstruction-Regression Network (DRRN), a semi-supervised deep model engineered to address domain shift. Although the NN improves results by 17% in the Training Data, it performs 40% worse on the out-of-domain Test Set. Surprisingly, the Scatter-Augmented Neural Network (SANN) performs similarly. While the DRRN is successful in mapping the training and Test Data onto the same latent space, it consistently underperforms compared to a straightforward Yx scaling relation. These results serve as a warning that simulation-based inference must be handled with extreme care, as subtle differences between training simulations and observational data can lead to unforeseen biases creeping into the results.

Ntampaka, Michelle [Baltimore, Space Telescope Sci↗
DOE OSTI2022

Design and Challenges of Edge Computing ASICs on Front-End Electronics

In situ or hardware-embedded data processing of raw signals, close to their source, in radiation detectors is expected to provide dramatic improvements in data quality and volumes. However, the implementation of artificial neural networks (ANNs) in the front-end electronics, and the design of custom integrated circuits (ASICs), comes with challenges. In addition, detectors have to operate with limited power budget and implement complex functionalities in a very dense space. They often are exposed to extreme conditions as they work in high-radiation environments and/or cryogenic temperatures. This paper presents examples of applications and design methodologies for in-situ ANNs, along with the challenges of retaining the fidelity of the trained networks. For illustration, we use the problem of estimating the energy deposited by the radiation from digitized waveforms. The proposed implementation starts with an ML algorithm trained in Qkeras and eventually leads to an equivalent ASIC implementation. The associated design challenges in realizing energy and area efficient implementations in CMOS processes are reviewed. Novel approaches that employ hybrid technologies (combination of CMOS with memristors), in-memory computing models, and bio-inspired spiking neural networks are also highlighted

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Performance Characteristics of the BlueField-2 SmartNIC

High-performance computing (HPC) researchers have long envisioned scenarios where application workflows could be improved through the use of programmable processing elements embedded in the network fabric. Recently, vendors have introduced programmable Smart Network Interface Cards (SmartNICs) that enable computations to be offloaded to the edge of the network. There is great interest in both the HPC and high-performance data analytics (HPDA) communities in understanding the roles these devices may play in the data paths of upcoming systems. This paper focuses on characterizing both the networking and computing aspects of NVIDIA’s new BlueField-2 SmartNIC when used in a 100Gb/s Ethernet environment. For the networking evaluation we conducted multiple transfer experiments between processors located at the host, the SmartNIC, and a remote host. These tests illuminate how much effort is required to saturate the network and help estimate the processing headroom available on the SmartNIC during transfers. For the computing evaluation we used the stress-ng benchmark to compare the BlueField-2 to other servers and place realistic bounds on the types of offload operations that are appropriate for the hardware. Our findings from this work indicate that while the BlueField-2 provides a flexible means of processing data at the network’s edge, great care must be taken to not overwhelm the hardware. While the host can easily saturate the network link, the SmartNIC’s embedded processors may not have enough computing resources to sustain more than half the expected bandwidth when using kernel-space packet processing. From a computational perspective, encryption operations, memory operations under contention, and on-card IPC operations on the SmartNIC perform significantly better than the general-purpose servers used for comparisons in our experiments. Therefore, applications that mainly focus on these operations may be good candidates for offloading to the SmartNIC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

ResNet and CycleGAN for pulse shape discrimination of He-4 detector pulses: Recovering pulses conventional algorithms fail to label unanimously

Pulse shape discrimination (PSD) capable detectors, such as He-4, that respond to neutron and gamma-ray 7 interactions have a threshold deposited energy value below which n/γ discrimination vanishes when using 8 conventional PSD algorithms. Recent attempts in applying supervised learning based artificial neural 9 networks for PSD use the pulses in the separated regions to train the networks so they can be used to classify 10 another set of separated pulses. In doing so, pulses previously indistinguishable are not recovered for 11 classification, which would have increased the number of neutron and gamma-ray pulses that could be used 12 for further analysis. Assuming the reason why conventional PSD algorithms have unseparated regions is 13 because the parameter space of the algorithms fail to capture the intrinsic (but subtle) distinguishing 14 behavior of some of the neutron and gamma-ray pulses, a cycle-consistent generative adversarial network 15 (CycleGAN) was trained to amplify those differences and extract well separated neutron and gamma-ray 16 clusters. Results show that, once the network is trained with pulses from separated and unseparated regions, 17 it was able to transform the pulses in the unseparated region to improve the PSD. Subsequent n/γ 18 classification was performed using deep residual network (ResNet) that takes pulses with 512 data points 19 as an input. Two different ResNets were explored – simple ResNet and modified ResNet which takes 20 segmented pulse inputs in the first layer and the corresponding time axis values in the last hidden layer. 21 The later approach enables the network to extract time correlated pulse features to enhance its ability to 22 capture the pulse behaviors relevant for PSD. Although it achieves slightly lower accuracy, 99.41% versus 23 99.89%, based on simply counting the number of correct n/γ labels assigned, compared to the simple 24 ResNet, the modified ResNets architecture was able to decreases the cross-entropy loss function by half, 25 which implies that the correct n/γ labels assigned are less likely to be accidental. PSD parameter 26 distributions based on n/γ classification by ResNet before and after transforming unseparated pulses using 27 CycleGAN show that by enhancing the separation between neutrons and gamma-rays, the transformation 28 helps improve the performance of classifier networks that are trained using labeled dataset. The 29 enhancement of neutron and gamma-ray separation by the CycleGAN increased the PSD figure of merit 30 (FOM) by up to 70% in some regions. Here, the results show that, if a given detector achieves clear separation 31 between neutron and gamma-ray pulses in any energy region, such neural network approaches can help 32 lower the energy threshold for the separation and increasing the number of neutron and gamma-ray pulses 33 that can be used for further analysis.

4He↗
DOE OSTI2024

Theoretical Prediction of Thermal Expansion Anisotropy for Y 2 Si 2 O 7 Environmental Barrier Coatings Using a Deep Neural Network Potential and Comparison to Experiment

Environmental barrier coatings (EBCs) are an enabling technology for silicon carbide (SiC)-based ceramic matrix composites (CMCs) in extreme environments such as gas turbine engines. However, the development of new coating systems is hindered by the large design space and difficulty in predicting the properties for these materials. Density Functional Theory (DFT) has successfully been used to model and predict some thermodynamic and thermo-mechanical properties of high-temperature ceramics for EBCs, although these calculations are challenging due to their high computational costs. In this work, we use machine learning to train a deep neural network potential (DNP) for Y 2 Si 2 O 7 , which is then applied to calculate the thermodynamic and thermo-mechanical properties at near-DFT accuracy much faster and using less computational resources than DFT. We use this DNP to predict the phonon-based thermodynamic properties of Y 2 Si 2 O 7 with good agreement to DFT and experiments. We also utilize the DNP to calculate the anisotropic, lattice direction-dependent coefficients of thermal expansion (CTEs) for Y 2 Si 2 O 7 . Molecular dynamics trajectories using the DNP correctly demonstrate the accurate prediction of the anisotropy of the CTE in good agreement with the diffraction experiments. In the future, this DNP could be applied to accelerate additional property calculations for Y 2 Si 2 O 7 compared to DFT or experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

On Neural Architectures for Astronomical Time-series Classification with Application to Variable Stars

Despite the utility of neural networks (NNs) for astronomical time-series classification, the proliferation of learning architectures applied to diverse data sets has thus far hampered a direct intercomparison of different approaches. Here we perform the first comprehensive study of variants of NN-based learning and inference for astronomical time series, aiming to provide the community with an overview on relative performance and, hopefully, a set of best-in-class choices for practical implementations. In both supervised and self-supervised contexts, we study the effects of different time-series-compatible layer choices, namely the dilated temporal convolutional neural network (dTCNs), long-short term memory NNs, gated recurrent units and temporal convolutional NNs (tCNNs). Additionally, we also study the efficacy and performance of encoder-decoder (i.e., autoencoder) networks compared to direct classification networks, different pathways to include auxiliary (non-time-series) metadata, and different approaches to incorporate multi-passband data (i.e., multiple time series per source). Performance—applied to a sample of 17,604 variable stars (VSs) from the MAssive Compact Halo Objects (MACHO) survey across 10 imbalanced classes—is measured in training convergence time, classification accuracy, reconstruction error, and generated latent variables. We find that networks with recurrent NNs generally outperform dTCNs and, in many scenarios, yield to similar accuracy as tCNNs. In learning time and memory requirements, convolution-based layers perform better. We conclude by discussing the advantages and limitations of deep architectures for VS classification, with a particular eye toward next-generation surveys such as the Legacy Survey of Space and Time, the Roman Space Telescope, and Zwicky Transient Facility.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Accelerating Traction Motor Optimization Design with AI Surrogate Models

The advancement of artificial intelligence systems enables the use of data-driven physics-based surrogate models to explore design spaces rapidly and deeply for engineering projects. This work presents a surrogate model workflow that accelerates electric traction motor design optimization by replacing finite element analysis (FEA) with an artificial neural network (ANN) and using this model in a genetic algorithm for design optimization. A baseline interior permanent-magnet motor is parameterized and sampled to generate FEA-labeled training data, after which a feed-forward ANN predicts key outputs (e.g., loss components and weight). The validated surrogate enables genetic-algorithm optimization and deep search over the design space without new FEA runs, producing Pareto-optimal trade-offs between weight and losses and set of optimized designs for rapid downselection of manufacturable motor designs.

Ribeiro, Pedro [ORNL] (ORCID:0009000921026641)↗
DOE OSTI2024

Graph Neural Networks for Parameterized Quantum Circuits Expressibility Estimation (Rev.1)

Parameterized quantum circuits (PQCs) are fundamental to quantum machine learning (QML), quantum optimization, and variational quantum algorithms (VQAs). The expressibility of PQCs is a measure that determines their capability to harness the full potential of the quantum state space. It is thus a crucial guidepost to know when selecting a particular PQC ansatz. However, the existing technique for expressibility computation through statistical estimation requires a large number of samples, which poses significant challenges due to time and computational resource constraints. This paper introduces a novel approach for expressibility estimation of PQCs using Graph Neural Networks (GNNs). We demonstrate the predictive power of our GNN model with a dataset consisting of 25,000 samples from the noiseless IBM QASM Simulator and 12,000 samples from three distinct noisy quantum backends. The model accurately estimates expressibility, with root mean square errors (RMSE) of 0.05 and 0.06 for the noiseless and noisy backends, respectively. We compare our model’s predictions with reference circuits from Sim et al. and IBM Qiskit’s hardwareefficient ansatz sets to further evaluate our model’s performance. Our experimental evaluation in noiseless and noisy scenarios reveals a close alignment with ground truth expressibility values, highlighting the model’s efficacy. Moreover, our model exhibits promising extrapolation capabilities, predicting expressibility values with low RMSE for out-of-range qubit circuits trained solely on only up to 5-qubit circuit sets. This work thus provides a reliable means of efficiently evaluating the expressibility of diverse PQCs on noiseless simulators and hardware.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Solving Inverse Stochastic Problems from Discrete Particle Observations Using the Fokker--Planck Equation and Physics-Informed Neural Networks

The Fokker--Planck (FP) equation governing the evolution of the probability density function (PDF) is applicable to many disciplines, but it requires specification of the coefficients for each case, which can be functions of space-time and not just constants and hence require the development of a data-driven modeling approach. When the data available is directly on the PDF, there exist methods for inverse problems that can be employed to infer the coefficients and thus determine the FP equation and subsequently obtain its solution. Herein, we address a more realistic scenario, where only sparse data are given on the particles' positions at a few time instants, which are not sufficient to accurately construct directly the PDF even at those times from existing methods, e.g., kernel estimation algorithms. To this end, we develop a general framework based on physics-informed neural networks (PINNs) that introduces a new loss function using the Kullback--Leibler divergence to connect the stochastic samples with the FP equation to simultaneously learn the equation and infer the multidimensional PDF at all times. In particular, we consider two types of inverse problems, type I, where the FP equation is known but the initial PDF is unknown, and type II, in which, in addition to the unknown initial PDF, the drift and diffusion terms are also unknown. In both cases, we investigate problems with either Brownian or Lévy noise or a combination of both. Here, we demonstrate the new PINN framework in detail in the one-dimensional (1D) case, but we also provide results for up to five dimensions demonstrating that we can infer both the FP equation and dynamics simultaneously at all times with high accuracy using only very few discrete observations of the particles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Poster Abstract: Investigating Occupancy Profiles Using Convolutional Neural Networks: Preprint

In this paper, we implement a convolutional neural networks based autoencoder to investigate occupancy profiles. We use the American time use survey data, which contains 191,558 schedules with binary occupancy information. Our results suggest that the trained filters provide an important insight of occupancy profiles (i.e., dominant and distinct patterns), and the latent space compresses the profiles with representative information.

14 SOLAR ENERGY↗
DOE OSTI2025

Along-Trajectory Acoustic Signal Variations Observed During the Hypersonic Re-Entry of the OSIRIS-REx Sample Return Capsule

The re-entry of the Origins, Spectral Interpretation, Resource Identification, and Security-Regolith Explorer (OSIRIS-REx) sample return capsule (SRC) on 24 September 2023 presented a rare opportunity to study atmospheric entry dynamics through a dense network of ground-based infrasound sensors. As the first interplanetary capsule to re-enter over the United States since Stardust in 2006, this event allowed for unprecedented observations of infrasound signals generated during hypersonic descent. We deployed 39 single-sensor stations across Nevada and Utah, strategically distributed to capture signals from distinct trajectory points. Infrasound data were analyzed to examine how signal amplitude and period vary with altitude and propagation path for a nonablating hypersonic object with well-defined physical and aerodynamic properties. Raytracing simulations incorporated atmospheric specifications from the ground-2-space model to estimate source altitudes for observed signals. Results confirmed ballistic arrivals at all stations, with source altitudes ranging from 44 to 62 km along the trajectory. Signal period and amplitude exhibited strong dependence on source altitude, with higher altitudes corresponding to lower amplitudes, longer periods, and reduced high-frequency content. Regression analysis demonstrated strong correlations between signal characteristics and both altitude and propagation geometry. Our results suggest, when attenuation is considered, the amplitude is primarily determined by the source, with the propagation path playing a secondary role over the distances examined. These findings emphasize the utility of controlled SRC re-entries for advancing our understanding of natural meteoroid dynamics, refining atmospheric entry models, and improving methodologies for planetary defense. The OSIRIS-REx SRC campaign represents the most comprehensive infrasound study of a hypersonic re-entry to date, showcasing the potential of coordinated geophysical observational networks for high-energy atmospheric phenomena, including space debris re-entries.

58 GEOSCIENCES↗
DOE OSTI2024

Scalable free-space photonic antennas in foundry SOI silicon photonic platforms

We present a flexible, scalable, and low-noise design scheme for coupling free-space light into a silicon-on-insulator (SOI) electronic-photonic integrated circuit. The proposed scheme utilizes arrays of grating couplers with compact, inverse-designed power combining networks to couple a distributed optical collection area to a single output waveguide, forming a photonic antenna. Fabrication density compliance is maintained regardless of the antenna size, and the collection area can be scaled while maintaining a fixed noise floor. Using experimental grating array antennas fabricated in the GF45CLO platform, we demonstrate up to a 6.7× increase in the signal-to-noise ratio (SNR) of a lens-less monolithic free-space photonic receiver using a 4×4 grating array.

Rollinson, John (ORCID:0000000157130832)↗
DOE OSTI2025

Applications of Nickelate perovskites for neuromorphic computing from electronic structure and Machine Learning

While the limit of Moore's law is presently being reached with current microelectronic technologies, we need to develop new paradigms that overcome this limitation. In that respect, neuromorphic computing is a concept that emulates the neural behavior and response of the human brain, and it has been recognized as a promising alternative approach. In this research project, we will perform multi-fidelity scale bridging to explore the potential use of materials with metal to insulator transition for neuromorphic applications. In particular, rare earth nickelates are promising for such purposes, as the transition in these materials is quite sensitive to a broad set of different external stimuli. Our multi-fidelity approach will bridge the high-fidelity electronic structure calculations with classical potentials. We will bridge dynamical mean field theory with a classical atomistic representation via a deep learning force field. The neural network is trained with energies, charges, and forces obtained by accurate electronic structure theories based on Dynamical Mean Field Theory. The configurational space is generated from known crystal phases, ab initio molecular dynamics with exchange-correlation functionals corrected with the Hubbard model, disordered phases with different concentrations of oxygen vacancies, and nonsymmetrical positions and induced strain by grain interfaces or contact with a substrate. Strategies to train the model with a reduced number of training examples are obtained from active learning methods, and new structures for improving the learning process are generated by using machine learning autoencoders. This classical potential will be validated through a diversity of electronic structure methods and represents an important step to combine the flexibility and accuracy of first-principles with the speed of classical potentials. The generated multi-fidelity surrogate model will be used to understand the role of strain, oxygen vacancies, proton doping, the variation of the crystal phase, substrate effects, vibrational effects as the octahedral rotation, grain boundaries and defect effects on the response of a Metal to Insulator Transition (MIT) in correlated materials. Long time and large-scale simulations will help understand the role of different stimuli to control the hysteresis of the MIT, as it has been experimentally suggested. Selected configurations will be analyzed with higher-level theories to provide an accurate electronic description and to study how the orbitals and charges are rearranged under different conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

WHYMSIE-SGP Field Campaign Report

Through a partnership between the U.S. National Aeronautics and Space Administration (NASA) and the National Oceanic and Atmospheric Administration (NOAA), this field campaign demonstrated first-of-its-kind hyperspectral microwave airborne measurements (Conical Scanning Millimeter-wave Imaging Radiometer [CoSMIR-H]). It was complemented by other passive (infrared, visible) and active (lidar) sensors onboard the NASA ER-2 aircraft. Serving as a future NASA planetary boundary-layer (PBL) mission prototype, the Westcoast and Heartland Hyperspectral Microwave Intensive Experiment (WH 2 yMSIE, formerly WHyMSIE) aimed to capture a wide variety of thermodynamic, moisture, and PBL regimes across a variety of surface types. The intensive operating period of the campaign spanned from October 22, 2024, through November 15, 2024, and included a large network of collaborators.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Real-time dynamics of the Schwinger model as an open quantum system with Neural Density Operators

Ab-initio simulations of multiple heavy quarks propagating in a Quark-Gluon Plasma are computationally difficult to perform due to the large dimension of the space of density matrices. This work develops machine learning algorithms to overcome this difficulty by approximating exact quantum states with neural network parametrisations, specifically Neural Density Operators. As a proof of principle demonstration in a QCD-like theory, the approach is applied to solve the Lindblad master equation in the 1 + 1d lattice Schwinger Model as an open quantum system. Neural Density Operators enable the study of in-medium dynamics on large lattice volumes, where multiple-string interactions and their effects on string-breaking and recombination phenomena can be studied. Thermal properties of the system at equilibrium can also be probed with these methods by variationally constructing the steady state of the Lindblad master equation. Scaling of this approach with system size is studied, and numerical demonstrations on up to 32 spatial lattice sites and with up to 3 interacting strings are performed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A Decision-Making Machine Learning Approach in Hermite Spectral Approximations of Partial Differential Equations

The accuracy and effectiveness of Hermite spectral methods for the numerical discretization of partial differential equations on unbounded domains are strongly affected by the amplitude of the Gaussian weight function employed to describe the approximation space. This is particularly true if the problem is under-resolved, i.e., there are no enough degrees of freedom. The issue becomes even more crucial when the equation under study is time-dependent, forcing in this way the choice of Hermite functions where the corresponding weight depends on time. In order to adapt dynamically the approximation space, it is here proposed an automatic decision-making process that relies on machine learning techniques, such as deep neural networks and support vector machines. The algorithm is numerically tested with success on a simple 1D problem, but the main goal is its exportability in the context of more serious applications. Here we also show at the end an application in the framework of plasma physics.

97 MATHEMATICS AND COMPUTING↗