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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Predicting Elastic Properties of Materials from Electronic Charge Density Using 3D Deep Convolutional Neural Networks

Materials representation plays a key role in machine learning-based prediction of materials properties and new materials discovery. Currently both graph and three-dimensional (3D) voxel representation methods are based on the heterogeneous elements of the crystal structures. Here, we propose to use electronic charge density (ECD) as a generic unified 3D descriptor for materials property prediction with the advantage of possessing close relation with the physical and chemical properties of materials. We developed an ECD-based 3D convolutional neural networks (CNNs) for predicting the elastic properties of materials, in which CNNs can learn effective hierarchical features with multiple convolving and pooling operations. Extensive benchmark experiments over 2170 $Fm\bar3m$ face-centered-cubic materials show that our ECD-based CNNs can achieve good performance for elasticity prediction. Especially, our CNN models based on the fusion of elemental Materials-Agnostic Platform for Informatics and Exploration features and ECD descriptors achieved the best fivefold cross-validation performance. More importantly, we showed that our ECD-based CNN models can achieve significantly better extrapolation performance when evaluated over nonredundant data sets, where there are few neighbor-training samples around test samples. As an additional validation, we evaluated the predictive performance of our models on 329 materials of space group $Fm\bar3m$ by comparing to density functional theory calculated values, which shows a better prediction power of our model for bulk modulus than shear modulus. Because of the unified representation power of ECD, it is expected that our ECD-based CNN approach can also be applied to predict other physical and chemical properties of crystalline materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Three-dimensional coherent X-ray diffraction imaging via deep convolutional neural networks

Abstract As a critical component of coherent X-ray diffraction imaging (CDI), phase retrieval has been extensively applied in X-ray structural science to recover the 3D morphological information inside measured particles. Despite meeting all the oversampling requirements of Sayre and Shannon, current phase retrieval approaches still have trouble achieving a unique inversion of experimental data in the presence of noise. Here, we propose to overcome this limitation by incorporating a 3D Machine Learning (ML) model combining (optional) supervised learning with transfer learning. The trained ML model can rapidly provide an immediate result with high accuracy which could benefit real-time experiments, and the predicted result can be further refined with transfer learning. More significantly, the proposed ML model can be used without any prior training to learn the missing phases of an image based on minimization of an appropriate ‘loss function’ alone. We demonstrate significantly improved performance with experimental Bragg CDI data over traditional iterative phase retrieval algorithms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Z-Target Radiography Postprocessing With A Deep Convolution Neural Network

Analyzing X-ray radiographs is crucial for understanding target behavior in Inertial Confinement Fusion (ICF) and High Energy Density (HED) platforms. However, the density of Magneto Raleigh Taylor (MRT) bands and limitations of target materials often obscure relevant spike growth and density information. To address this issue, machine learning postprocessing techniques can be applied to remove darkened regions in radiography images. In this study, a novel method is presented for removing MRT darkened regions from z-target radiographs using a convolutional neural network (CNN). The CNN, consisting of six layers, treats the darkened regions as noise and employs a mixed loss function and end-to-end frameworks to suppress them while preserving sharpness. The six-layer architecture is designed to effectively learn features when provided with a larger volume of learning space. Each layer is optimized using a mixed loss function that combines a standard loss pixel approach with a multi-scaled structural similarity index loss, which considers luminance, contrast, and structure in local neighborhoods. This approach is particularly beneficial for capturing the stochastic structure of MRT limbs. Due to the limited availability of experimental data, training is conducted using synthetic target radiography from 3D Alegra simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Deep Convolutional Neural Networks Exploit High-Spatial- and -Temporal-Resolution Aerial Imagery to Phenotype Key Traits in Miscanthus

Miscanthus is one of the most promising perennial crops for bioenergy production, with high yield potential and a low environmental footprint. The increasing interest in this crop requires accelerated selection and the development of new screening techniques. New analytical methods that are more accurate and less labor-intensive are needed to better characterize the effects of genetics and the environment on key traits under field conditions. We used persistent multispectral and photogrammetric UAV time-series imagery collected 10 times over the season, together with ground-truth data for thousands of Miscanthus genotypes, to determine the flowering time, culm length, and biomass yield traits. We compared the performance of convolutional neural network (CNN) architectures that used image data from single dates (2D-spatial) versus the integration of multiple dates by 3D-spatiotemporal architectures. The ability of UAV-based remote sensing to rapidly and non-destructively assess large-scale genetic variation in flowering time, height, and biomass production was improved through the use of 3D-spatiotemporal CNN architectures versus 2D-spatial CNN architectures. The performance gains of the best 3D-spatiotemporal analyses compared to the best 2D-spatial architectures manifested in up to 23% improvements in R2, 17% reductions in RMSE, and 20% reductions in MAE. The integration of photogrammetric and spectral features with 3D architectures was crucial to the improved assessment of all traits. In conclusion, our findings demonstrate that the integration of high-spatiotemporal-resolution UAV imagery with 3D-CNNs enables more accurate monitoring of the dynamics of key phenological and yield-related crop traits. This is especially valuable in highly productive, perennial grass crops such as Miscanthus, where in-field phenotyping is especially challenging and traditionally limits the rate of crop improvement through breeding.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Deep Learning Based Superconducting Radio-Frequency Cavity Fault Classification at Jefferson Laboratory

This work investigates the efficacy of deep learning (DL) for classifying C100 superconducting radio-frequency (SRF) cavity faults in the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab. CEBAF is a large, high-power continuous wave recirculating linac that utilizes 418 SRF cavities to accelerate electrons up to 12 GeV. Recent upgrades to CEBAF include installation of 11 new cryomodules (88 cavities) equipped with a low-level RF system that records RF time-series data from each cavity at the onset of an RF failure. Typically, subject matter experts (SME) analyze this data to determine the fault type and identify the cavity of origin. This information is subsequently utilized to identify failure trends and to implement corrective measures on the offending cavity. Manual inspection of large-scale, time-series data, generated by frequent system failures is tedious and time consuming, and thereby motivates the use of machine learning (ML) to automate the task. This study extends work on a previously developed system based on traditional ML methods (Tennant and Carpenter and Powers and Shabalina Solopova and Vidyaratne and Iftekharuddin, Phys. Rev. Accel. Beams, 2020, 23, 114601), and investigates the effectiveness of deep learning approaches. The transition to a DL model is driven by the goal of developing a system with sufficiently fast inference that it could be used to predict a fault event and take actionable information before the onset (on the order of a few hundred milliseconds). Because features are learned, rather than explicitly computed, DL offers a potential advantage over traditional ML. Specifically, two seminal DL architecture types are explored: deep recurrent neural networks (RNN) and deep convolutional neural networks (CNN). We provide a detailed analysis on the performance of individual models using an RF waveform dataset built from past operational runs of CEBAF. In particular, the performance of RNN models incorporating long short-term memory (LSTM) are analyzed along with the CNN performance. Furthermore, comparing these DL models with a state-of-the-art fault ML model shows that DL architectures obtain similar performance for cavity identification, do not perform quite as well for fault classification, but provide an advantage in inference speed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Deep Learning Estimation of Daily Ground–Level NO 2 Concentrations from Remote Sensing Data

The limited number of nitrogen dioxide (NO 2 ) surface measurements calls for the development of highly accurate approaches to estimating surface NO 2 concentrations. In this study, we leverage a new satellite instrument, the TROPOspheric Monitoring Instrument (TROPOMI), along with other predictor variables, to estimate daily surface NO 2 concentrations over Texas in 2019. We use the deep convolutional neural network (Deep-CNN), an advanced deep learning algorithm, to obtain estimates and achieve a correlation coefficient (R) of 0.91, an index of agreement (IOA) of 0.95, and a mean absolute bias (MAB) of 1.75 ppb in surface NO 2 estimation. Additionally, we leverage a novel approach, SHapley Additive exPlanations (SHAP), to describe how Deep-CNN understands each predictor variable. The SHAP results show that the Deep-CNN model has an advanced understanding of the dataset, revealing that TROPOMI closely captures levels of NO 2 . In addition, we show the superiority of our Deep-CNN model at estimating surface NO 2 over other well-known machine learning and regression models in the field, including the support vector machines (SVM), random forest (RF), and multiple linear regression (MLR). Although SVM and RF show strong capabilities at estimating surface NO 2 concentrations, their accuracy is inferior to that of the Deep-CNN model, ranking second and third in model accuracy in this study. The MLR, however, shows a poor ability at NO 2 estimation and ranks last among all models. Furthermore, testing the impact of sample size on model performance, we also show that, compared to other models, Deep-CNN needs more samples to trigger its strength at surface NO 2 estimation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A deep learning approach to fast analysis of collective Thomson scattering spectra

Fast analysis of collective Thomson scattering ion acoustic wave features using a deep convolutional neural network model is presented. The network was trained from spectra to predict the plasma parameters, including ion velocities, population fractions, and ion and electron temperatures. A fully kinetic particle-in-cell simulation was used to model a laboratory astrophysics experiment and simulate a diagnostic image of the ion acoustic wave feature. Network predictions were compared with Bayesian inference of the plasma model parameters for both the simulated and experimentally measured images. Both approaches were fairly accurate predicting the simulated image and the network predictions matched a good portion of the Bayesian results for the experimentally measured image. The Bayesian approach is more robust to noise and motivates future work to train deep learning models with realistic noise. The advantage of the deep learning model is making thousands of predictions in a few hundred milliseconds, compared to a few seconds to minutes per prediction for the optimization and Bayesian approaches presented here. The results demonstrate promising capabilities of deep learning models to analyze Thomson data orders of magnitude faster than conventional methods when using the neural network for standalone analysis. If more rigorous analysis is needed, neural network predictions can be used to quickly initialize other optimization methods and increase chances of success. This is especially useful when the dataset becomes very large or highly dimensional and manually refining initial conditions for the entire dataset are no longer tractable.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Seismic Waveform Inversion Capability on Resource-Constrained Edge Devices

Seismic full wave inversion (FWI) is a widely used non-linear seismic imaging method used to reconstruct subsurface velocity images, however it is time consuming, has high computational cost and depend heavily on human interaction. Recently, deep learning has accelerated it’s use in several data-driven techniques, however most deep learning techniques suffer from overfitting and stability issues. In this work, we propose an edge computing-based data-driven inversion technique based on supervised deep convolutional neural network to accurately reconstruct the subsurface velocities. Deep learning based data-driven technique depends mostly on bulk data training. In this work, we train our deep convolutional neural network (DCN) (UNet and InversionNet) on the raw seismic data and their corresponding velocity models during the training phase to learn the non-linear mapping between the seismic data and velocity models. The trained network is then used to estimate the velocity models from new input seismic data during the prediction phase. The prediction phase is performed on a resource-constrained edge device such as Raspberry Pi. Raspberry Pi provides real-time and on-device computational power to execute the inference process. In addition, we demonstrate robustness of our models to perform inversion in the presence on noise by performing both noise-aware and no-noise training and feeding the resulting trained models with noise at different signal-to-noise (SNR) ratio values. We make great efforts to achieve very feasible inference times on the Raspberry Pi for both models. Specifically, the inference times per prediction for UNet and InversionNet models on Raspberry Pi were 22 and 4 s respectively whilst inference times for both models on the GPU were 2 and 18 s which are very comparable. Finally, we have designed a user-friendly interactive graphical user interface (GUI) to automate the model execution and inversion process on the Raspberry Pi.

Manu, Daniel (ORCID:0000000154982677)↗
DOE OSTI2025

Testing convolutional neural network based deep learning systems: a statistical metamorphic approach

Machine learning technology spans many areas and today plays a significant role in addressing a wide range of problems in critical domains,i.e., healthcare, autonomous driving, finance, manufacturing, cybersecurity,etc. Metamorphic testing (MT) is considered a simple but very powerful approach in testing such computationally complex systems for which either an oracle is not available or is available but difficult to apply. Conventional metamorphic testing techniques have certain limitations in verifying deep learning-based models (i.e., convolutional neural networks (CNNs)) that have a stochastic nature (because of randomly initializing the network weights) in their training. In this article, we attempt to address this problem by using a statistical metamorphic testing (SMT) technique that does not require software testers to worry about fixing the random seeds (to get deterministic results) to verify the metamorphic relations (MRs). We propose seven MRs combined with different statistical methods to statistically verify whether the program under test adheres to the relation(s) specified in the MR(s). We further use mutation testing techniques to show the usefulness of the proposed approach in the healthcare space and test two CNN-based deep learning models (used for pneumonia detection among patients). The empirical results show that our proposed approach uncovers 85.71% of the implementation faults in the classifiers under test (CUT). Furthermore, we also propose an MRs minimization algorithm for the CUT, thus saving computational costs and organizational testing resources.

Computer Science↗