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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 1,603 records · Page 89

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Graph-EAM: An Interpretable and Efficient Graph Neural Network Potential Framework

The development of deep learning interatomic potentials has enabled efficient and accurate computations in quantum chemistry and materials science, circumventing computationally expensive ab initio calculations. However, the huge number of learnable parameters in deep learning models and their complex architectures hinder physical interpretability and affect the robustness of the derived potential. In this work, we propose graph-EAM, a lightweight graph neural network (GNN) inspired by the empirical embedded atom method to model the interatomic potential of single-element structures. Four material systems: platinum, niobium, silicon, and amorphous-carbon, for which quantum simulation data sets are publicly available, are examined to demonstrate that graph-EAM can achieve high energy and force prediction accuracy-comparable or better than existing state-of-the-art machine learning models-with much fewer parameters. It is also shown that the explicit inclusion of the angular information via three-body atomic density increases the prediction accuracy. In conclusion, the accuracy and efficiency of potentials obtained from graph-EAM can help accelerate the molecular dynamics simulation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1998

Two-Dimensional High-Lift Aerodynamic Optimization Using Neural Networks

The high-lift performance of a multi-element airfoil was optimized by using neural-net predictions that were trained using a computational data set. The numerical data was generated using a two-dimensional, incompressible, Navier-Stokes algorithm with the Spalart-Allmaras turbulence model. Because it is difficult to predict maximum lift for high-lift systems, an empirically-based maximum lift criteria was used in this study to determine both the maximum lift and the angle at which it occurs. The 'pressure difference rule,' which states that the maximum lift condition corresponds to a certain pressure difference between the peak suction pressure and the pressure at the trailing edge of the element, was applied and verified with experimental observations for this configuration. Multiple input, single output networks were trained using the NASA Ames variation of the Levenberg-Marquardt algorithm for each of the aerodynamic coefficients (lift, drag and moment). The artificial neural networks were integrated with a gradient-based optimizer. Using independent numerical simulations and experimental data for this high-lift configuration, it was shown that this design process successfully optimized flap deflection, gap, overlap, and angle of attack to maximize lift. Once the neural nets were trained and integrated with the optimizer, minimal additional computer resources were required to perform optimization runs with different initial conditions and parameters. Applying the neural networks within the high-lift rigging optimization process reduced the amount of computational time and resources by 44% compared with traditional gradient-based optimization procedures for multiple optimization runs.

Greenman, Roxana M.↗

DOE OSTI2022

Identification of Grand-design and Flocculent spirals from SDSS using deep convolutional neural network

ABSTRACT Spiral galaxies can be classified into the Grand-designs and Flocculents based on the nature of their spiral arms. The Grand-designs exhibit almost continuous and high contrast spiral arms and are believed to be driven by stationary density waves, while the Flocculents have patchy and low-contrast spiral features and are primarily stochastic in origin. We train a deep convolutional neural network model to classify spirals into Grand-designs and Flocculents, with a testing accuracy of $\mathrm{97.2{{\ \rm per\ cent}}}$. We then use the above model for classifying 1354 spirals from the SDSS. Out of these, 721 were identified as Flocculents, and the rest as Grand-designs. Interestingly, we find the mean asymptotic rotational velocities of our newly classified Grand-designs and Flocculents are 218 ± 86 and 146 ± 67 km s−1, respectively, indicating that the Grand-designs are mostly the high-mass and the Flocculents the intermediate-mass spirals. This is further corroborated by the observation that the mean morphological indices of the Grand-designs and Flocculents are 2.6 ± 1.8 and 4.7 ± 1.9, respectively, implying that the Flocculents primarily consist of a late-type galaxy population in contrast to the Grand-designs. Finally, an almost equal fraction of bars ∼0.3 in both the classes of spiral galaxies reveals that the presence of a bar component does not regulate the type of spiral arm hosted by a galaxy. Our results may have important implications for formation and evolution of spiral arms in galaxies.

Astronomy & Astrophysics↗

NASA NTRS2020

Assistive Relative Pose Estimation for On-orbit Assembly using Convolutional Neural Networks

Accurate real-time pose estimation of spacecraft or object in space is a key capability necessary for on orbit spacecraft servicing and assembly tasks. Pose estimation of objects in space is more challenging than for objects on Earth due to space images containing widely varying illumination conditions, high contrast, and poor resolution in addition to power and mass constraints. In this paper, a convolutional neural network is leveraged to uniquely determine the translation and rotation of an object of interest relative to the camera. The main idea of using CNN model is to assist object tracker used in on space assembly tasks where only feature based method is always not sufficient. The simulation framework designed for assembly task is used to generate dataset for training the modified CNN models and, then results of different models are compared with measure of how accurately models are predicting the pose. Unlike many current approaches for spacecraft or object in space pose estimation, the model does not rely on hand-crafted object-specific features which makes this model more robust and easier to apply to other types of spacecraft. It is shown that the model performs comparable to the current feature-selection methods and can therefore be used in conjunction with them to provide more reliable estimates.

Sonawani, Shubham↗

NASA NTRSDate not supplied

Deep Neural Network Based Convergence Classification for Computational Fluid Dynamics

A supervised deep learning approach is coupled with heuristic convergence criteria to construct a classification model for detecting the completion (convergence) of computational fluid dynamics (CFD) simulations. Heuristic convergence criteria alone are not always sufficient and more complex decisions are often left to a human analyst. The proposed approach leverages heuristic convergence criteria as well as two deep neural network (DNN) models, one binary and one multi-class, to improve the efficiency and consistency of convergence classification across a wide range of flight regimes. The DNN models presented are each trained on a subset of ascent aerodynamic CFD simulations for NASA’s Space Launch System and were produced using NASA’s unstructured Navier-Stokes solver FUN3D. Individual solutions are analyzed intermittently and are classified as sufficiently converged, further iterations required, or switch from steady Reynolds Averaged Navier-Stokes (RANS) to unsteady RANS CFD based on the iterative histories of four aerodynamic coefficients. The implemented classification model is shown to produce solutions that closely correlate to solutions produced by a human analyst. This work lays groundwork for expanding the capabilities of DNNs for automating and improving more of the CFD process.

SLS↗

DOE OSTI2021

Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields

Despite surging interest in molten salt reactors and thermal storage systems, knowledge of the physicochemical properties of molten salts are still inadequate due to demanding experiments that require high temperature, impurity control, and corrosion mitigation. Therefore, the ability to predict these properties for molten salts from first-principles computations is urgently needed. Herein, we developed and compared a machine-learned neural network force field (NNFF) and a reparametrized rigid ion model (RIM) for a prototypical molten salt LiF–NaF–KF (FLiNaK). We found that NNFF was able to reproduce both the structural and transport properties of the molten salt with first-principles accuracy and classical-MD computational efficiency. Furthermore, the correlation between the local atomic structures and the dynamics was identified by comparing with RIMs, suggesting the significance of polarization of anions implicitly embedded in the NNFF. Furthermore, this work demonstrated a computational framework that can facilitate the screening of molten salts with different chemical compositions, impurities, and additives, and at different thermodynamic conditions suitable for the next-generation nuclear reactors and thermal energy storage facilities.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Towards accurate prediction of configurational disorder properties in materials using graph neural networks

Abstract The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous cluster expansion methods are not applicable to configurationally-complex material systems, including those with atomic distortions and long-range orders. In this work, we propose to leverage the versatile expressive capabilities of graph neural networks (GNNs) for efficient evaluations of configurational energies and present a workflow combining attention-based GNNs and Monte Carlo simulations to calculate the disorder properties. Using the dataset of face-centered tetragonal gold copper without and with local atomic distortions as an example, we demonstrate that the proposed data-driven framework enables the prediction of phase transition temperatures close to experimental values. We also elucidate that the variance of the energy deviations among configurations controls the prediction accuracy of disorder properties and can be used as the target loss function when training and selecting the GNN models. The work serves as a fundamental step toward a data-driven paradigm for the accelerated design of configurationally-complex functional material systems.

Chemistry↗

DOE OSTI2021

Characterizing the acceleration time of laser-driven ion acceleration with data-informed neural networks

Peak ion energy is an important figure-of-merit in short-pulse, laser-driven ion acceleration and is dependent on an associated acceleration time. Standard metrics for these quantities depend on analytical results such as the self-similar fluid model or empirical models based on relatively small experimental and simulation datasets. In this work we attempt to use a data-informed neural network (NN) as a surrogate model for a large ensemble of PIC simulations to investigate an effective acceleration time. We explore the application of a stacked convolutional and recurrent NN architecture for improved regression by incorporating the time dependencies of the data into the training process. Of particular note is how pretraining a network on lower fidelity data, e.g. 1D analytical results, greatly improves the network's ability to learn more complex, higher fidelity data. Finally, the dependency of the acceleration time on various laser and plasma parameters is explored.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Measurement of Atmospheric Neutrino Oscillation Parameters Using Convolutional Neural Networks with 9.3 Years of Data in IceCube DeepCore

The DeepCore subdetector of the IceCube Neutrino Observatory provides access to neutrinos with energies above approximately 5 GeV. Data taken between 2012 and 2021 (3387 days) are utilized for an atmospheric ν μ disappearance analysis that studied 150 257 neutrino-candidate events with reconstructed energies between 5 and 100 GeV. An advanced reconstruction based on a convolutional neural network is applied, providing increased signal efficiency and background suppression, resulting in a measurement with both significantly increased statistics compared to previous DeepCore oscillation results and high neutrino purity. For the normal neutrino mass ordering, the atmospheric neutrino oscillation parameters and their 1 σ errors are measured to be Δ m 32 2 = 2.40 − 0.04 + 0.05 × 10 − 3 eV 2 and sin 2 θ 23 = 0.54 − 0.03 + 0.04 . The results are the most precise to date using atmospheric neutrinos, and are compatible with measurements from other neutrino detectors including long-baseline accelerator experiments. Published by the American Physical Society 2025

Abbasi, R.↗

NASA NTRS2003

Neural Network Based Modeling and Analysis of LP Control Surface Allocation

This paper presents an approach to interpretive modeling of LP based control allocation in intelligent flight control. The emphasis is placed on a nonlinear interpretation of the LP allocation process as a static map to support analytical study of the resulting closed loop system, albeit in approximate form. The approach makes use of a bi-layer neural network to capture the essential functioning of the LP allocation process. It is further shown via Lyapunov based analysis that under certain relatively mild conditions the resulting closed loop system is stable. Some preliminary conclusions from a study at Ames are stated and directions for further research are given at the conclusion of the paper.

Langari, Reza↗

NASA NTRSDate not supplied

Neural Network Atmospheric Correction of Remote Sensing Imagery Over Water Using a Synthetic Dataset

Remote sensing atmospheric correction methods have primarily focused on imagery over land. However, accurate correction over water is important for monitoring and research of aquatic environments. More research in this area is ongoing, though one of the biggest challenges is enough quality data to develop and validate correction methods. This is especially true for neural network (NN) -based models which have shown promise in this area given enough quality data. To address this deficiency of data, we are leveraging a synthetic dataset produced by a model called SWIPE that uses radiative transfer modeling to simulate the atmospheric effects on water-leaving (WL) reflectance to estimate top-of-atmosphere (TOA) reflectance. This allows us to produce almost unlimited pairs of WL reflectance and corresponding TOA reflectance for model training across a variety of atmospheric conditions. We use two approaches for our atmospheric correction model. One uses a conditional variational autoencoder (VAE) to estimate a single WL reflectance value from a single TOA reflectance value. The second is based on a UNET architecture and estimates an array of WL reflectance values from an array of TOA reflectance values. The goal of the second method is to capture atmospheric effects that occur spatially between values within the array as compared to the first method.

deep learning↗

DOE OSTI2025

Physics-Informed Graph Neural Networks for Collaborative Dynamic Reconfiguration and Voltage Regulation in Unbalanced Distribution Systems

Network reconfiguration has long been employed as a strategic approach to minimize power distribution system losses and effectively regulate voltage levels. Tap-changing voltage regulators are also critical for controlling bus voltages, especially in accommodating the increasing integration of distributed energy resources (DERs) with intermittent outputs. This paper introduces novel methodologies to address the challenges of dynamic reconfiguration and optimal tap setting in unbalanced three-phase distribution systems. We propose an approximated mixed-integer quadratically constrained program (MIQCP) to model dynamic reconfiguration, along with a pioneering formulation for voltage regulator (VR) tap-setting based on Special Ordered Set type 1 (SOS1). To mitigate computational complexity, we propose a physics-informed spatial-temporal graph convolutional network (STGCN) with an integrated link classifier. The proposed approach enables efficient solution generation by fixing specific variables in the MIQCP instance and solving the simplified sub-MIP using an MIP solver. Numerical studies demonstrate the superior prediction accuracy of our STGCN model compared to baseline neural network models, resulting in reduced DER curtailment and voltage deviation with shorter computation time.

dynamic reconfiguration↗

NASA NTRS1996

Higher-Order Neural Networks Recognize Patterns

Networks of higher order have enhanced capabilities to distinguish between different two-dimensional patterns and to recognize those patterns. Also enhanced capabilities to "learn" patterns to be recognized: "trained" with far fewer examples and, therefore, in less time than necessary to train comparable first-order neural networks.

Reid, Max B.↗

DOE OSTI2021

Direct Prediction of Phonon Density of States With Euclidean Neural Networks

Abstract Machine learning has demonstrated great power in materials design, discovery, and property prediction. However, despite the success of machine learning in predicting discrete properties, challenges remain for continuous property prediction. The challenge is aggravated in crystalline solids due to crystallographic symmetry considerations and data scarcity. Here, the direct prediction of phonon density‐of‐states (DOS) is demonstrated using only atomic species and positions as input. Euclidean neural networks are applied, which by construction are equivariant to 3D rotations, translations, and inversion and thereby capture full crystal symmetry, and achieve high‐quality prediction using a small training set of examples with over 64 atom types. The predictive model reproduces key features of experimental data and even generalizes to materials with unseen elements, and is naturally suited to efficiently predict alloy systems without additional computational cost. The potential of the network is demonstrated by predicting a broad number of high phononic specific heat capacity materials. The work indicates an efficient approach to explore materials' phonon structure, and can further enable rapid screening for high‐performance thermal storage materials and phonon‐mediated superconductors.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Modeling Ring Current Proton Fluxes Using Artificial Neural Network and Van Allen Probe Measurements

Abstract Terrestrial ring current dynamics are a critical part of the near‐space environment, in that they directly drive geomagnetic field variations that control particle drifts, and define geomagnetic storms. The present study aims to specify a global and time‐varying distribution of ring current proton using geomagnetic indices and solar wind parameters with their history as input. We train an artificial neural network (ANN) model to reproduce proton fluxes measured by the Radiation Belt Storm Probes Ion Composition Experiment instrument onboard Van Allen Probes. By choosing optimal feature parameters and their history length, the model results show a high correlation and a small error between model specifications and satellite measurements. The modeled results well capture energy‐dependent proton dynamics in association with geomagnetic storms, including inward radial diffusion, acceleration and decay. Our ANN model produces proton fluxes with their corresponding 3D spatiotemporal variations, capturing the latitudinal distribution and local time asymmetry that are consistent with observations and that can further inform theory.

Li, Jinxing↗

DOE OSTI2022

Accelerating cosmological inference with Gaussian processes and neural networks – an application to LSST Y1 weak lensing and galaxy clustering

ABSTRACT Studying the impact of systematic effects, optimizing survey strategies, assessing tensions between different probes and exploring synergies of different data sets require a large number of simulated likelihood analyses, each of which cost thousands of CPU hours. In this paper, we present a method to accelerate cosmological inference using emulators based on Gaussian process regression and neural networks. We iteratively acquire training samples in regions of high posterior probability which enables accurate emulation of data vectors even in high dimensional parameter spaces. We showcase the performance of our emulator with a simulated 3×2 point analysis of LSST-Y1 with realistic theoretical and systematics modelling. We show that our emulator leads to high-fidelity posterior contours, with an order of magnitude speed-up. Most importantly, the trained emulator can be re-used for extremely fast impact and optimization studies. We demonstrate this feature by studying baryonic physics effects in LSST-Y1 3×2 point analyses where each one of our MCMC runs takes approximately 5 min. This technique enables future cosmological analyses to map out the science return as a function of analysis choices and survey strategy.

Astronomy & Astrophysics↗

DOE OSTI2021

Automatic detection of impact craters on Al foils from the Stardust interstellar dust collector using convolutional neural networks

NASA's Stardust mission utilized a sample collector composed of aerogel and aluminum foil to return cometary and interstellar particles to Earth. Analysis of the aluminum foil begins with locating craters produced by hypervelocity impacts of cometary and interstellar dust. Interstellar dust craters are typically less than one micrometer in size and are sparsely distributed, making them difficult to find. In this paper, we describe a convolutional neural network based on the VGG16 architecture that achieves high specificity and sensitivity in locating impact craters in the Stardust interstellar collector foils. Finally, we evaluate its implications for current and future analyses of Stardust samples.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Dataset and scripts for manuscript "Using Neural Network Ensembles to Separate Ocean Biogeochemical and Physical Drivers of Phytoplankton Biogeography in Earth System Models"

Please note: The title of this version contains an updated title for the manuscript compared to the previous version of this dataset. This is only due to title updates during the peer review process for the manuscript. The zip file contains the scripts, functions, and source files for the manuscript titled "Using Neural Network Ensembles to Separate Ocean Biogeochemical and Physical Drivers of Phytoplankton Biogeography in Earth System Models." The manuscript has been submitted for peer review. Please consult the README file for information on the specifications of the files. These files may occasionally be updated to add annotations to the scripts to make them more user friendly and to correct any errors.

54 ENVIRONMENTAL SCIENCES↗