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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Convolutional neural networks for intra-hour solar forecasting based on sky image sequences

Accurate and timely solar forecasts play an increasingly critical role in power systems. Compared to longer forecasting timescales, very short-term solar forecasting has lagged behind in both research and practice. In this paper, we propose deep convolutional neural networks (CNNs) to provide operational intra-hour (10-minute-ahead to 60-minute-ahead) solar forecasts. We develop two CNN structures inspired by a widely-used CNN architecture. The CNNs are tailored to our solar forecasting regression tasks and rely solely on sky image sequences. Case studies based on six years of data (over 150,000 data points) demonstrate that the best CNN model has forecast skill scores of 20%-39% over the naive persistence of cloudiness benchmark, even at these very short timescales. The CNNs also have consistently superior performance when compared to shallow machine learning models with meteorological predictors, where the improvement averages around 7%. The sensitivity analyses show that the sky image length, resolution, and weather conditions have impacts on the deep learning model accuracy. In our intra-hour problem with specific setups, two sky images with a 10-minute 128 x 128 resolution yield the most accurate forecasts. Current limitations, future work, and deployment challenges and solutions are also discussed.

14 SOLAR ENERGY↗
DOE OSTI2022

Segmentation of tomography datasets using 3D convolutional neural networks

Dendritic microstructures are ubiquitous in nature and are the primary solidification morphologies in metallic materials. Techniques such as X-ray computed tomography (XCT) have provided new insights into dendritic phase transformation phenomena. However, manual identification of dendritic morphologies in microscopy data can be both labor intensive and potentially ambiguous. The analysis of 3D datasets is particularly challenging due to their large sizes (terabytes) and the presence of artifacts scattered within the imaged volumes. Here, in this study, we trained 3D convolutional neural networks (CNNs) to segment 3D datasets. Three CNN architectures were investigated, including a new version of FCDenseNet which we extended to 3D. We show that using hyperparameter optimization (HPO) and fine-tuning techniques, both 2D and 3D CNN architectures outperform the previous state of the art. The 3D U-Net architecture trained in this study produced the best segmentations according to quantitative metrics (intersection-over-union of 95.56% and a boundary displacement error of 0.58 pixels), while 3D FCDense produced the smoothest boundaries and best segmentations according to visual inspection. The trained 3D CNNs are able to segment entire 852 × 852 × 250 voxel 3D volumes in only ~60 s, thus hastening the progress towards a deeper understanding of phase transformation phenomena such as dendritic solidification.

36 MATERIALS SCIENCE↗
DOE OSTI2021

De-noising drift chambers in CLAS12 using convolutional auto encoders

Modern Nuclear Physics experimental setups run experiments with higher beam intensity resulting in increased noise in detector components used for particle track reconstruction. Increased uncorrelated signals (noise) result in decreased particle reconstruction efficiency. In this paper, we investigate the usage of Machine Learning, specifically Convolutional Neural Network Auto-Encoders (CAE), for de-noising raw hits from drift chambers in the CLAS12 detector. To the best of our knowledge, this is the first time CAE is employed to perform such an operation in this field. During the de-noising phase, it is important to remove as much noise as possible while retaining the valid hits to avoid losing crucial information about the experiment. Here, we show that using CAE, it is possible to remove noise hits while retaining up to 94% of valid tracks for a beam current of 110nA while for lower beam currents (45-55nA), we get up to 98% efficiency. Studies on experimental conditions with increasing noise show that CAE performs better than conventional tracking algorithms in isolating hits belonging to tracks. Specifically, the de-noising algorithm results in tracking efficiency improvements greater than 15%, in real data production procedures with nominal conditions, and up to two times better efficiency in synthetically generated data with high luminosity conditions (90-110nA), indicating that machine learning can lead to significantly shorter times for conducting physics experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Harnessing distributed GPU computing for generalizable graph convolutional networks in power grid reliability assessments

Although machine learning (ML) has emerged as a powerful tool for rapidly assessing grid contingencies, prior studies have largely considered a static grid topology in their analyses. This limits their application, since they need to be re-trained for every new topology. Here, this paper explores the development of generalizable graph convolutional network (GCN) models by pre-training them across a range of grid topologies and contingency types. We found that a GCN model with auto-regressive moving average (ARMA) layers with a line graph representation of the grid offered the best predictive performance in predicting voltage magnitudes (VM) and voltage angles (VA). We introduced the concept of phantom nodes to consider disparate grid topologies with a varying number of nodes and lines. For pre-training the GCN ARMA model across a variety of topologies, distributed graphics processing unit (GPU) computing afforded us significant training scalability. The predictive performance of this model on grid topologies that were part of the training data is substantially better than the direct current (DC) approximation. Although direct application of the pre-trained model to topologies that are not part of the grid is not particularly satisfactory, fine-tuning with small amounts of data from a specific topology of interest significantly improves predictive performance. In general, this paper highlights the feasibility of training large-scale GNN models to assess the reliability of power grids by considering a wide variety of grid topologies and contingency types. With the advent of foundational models in ML and the exponential increase in GPU computing clusters, generalizable ML models will significantly enhance how utilities manage power systems and make decisions in real-time or near-real-time.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Uncertainty quantification and propagation in lithium-ion battery electrodes using bayesian convolutional neural networks

The complex nature of manufacturing processes stipulates electrodes to possess high variability with increased heterogeneity during production. X-ray computed tomography imaging has proved to be critical in visualizing the complicated stochastic particle distribution of as-manufactured electrodes in lithium-ion batteries. However, accurate prediction of their electrochemical performance necessitates precise evaluation of kinetic and transport properties from real electrodes. Image segmentation that characterizes voxels to particle/pore phase is often meticulous and fraught with subjectivity owing to a myriad of unconstrained choices and filter algorithms. Here we utilize a Bayesian convolutional neural network to tackle segmentation subjectivity and quantify its pertinent uncertainties. Otsu inter-variance and Blind/Referenceless Imaging Spatial Quality Evaluator are used to assess the relative image quality of grayscale tomograms, thus evaluating the uncertainty in the derived microstructural attributes. We analyze how image uncertainty is correlated with the uncertainties and magnitude of kinetic and transport properties of an electrode, further identifying pathways of uncertainty propagation within microstructural attributes. The coupled effect of spatial heterogeneity and microstructural anisotropy on the uncertainty quantification of transport parameters is also understood. This work demonstrates a novel methodology to extract microstructural descriptors from real electrode images through quantification of associated uncertainties and discerning the relative strength of their propagation, thus facilitating feedback to manufacturing processes from accurate image based electrochemical simulations.

25 ENERGY STORAGE↗
DOE OSTI2022

Charge-density based convolutional neural networks for stacking fault energy prediction in concentrated alloys

A descriptor-less machine learning (ML) model based only on charge density images extracted from density functional theory (DFT) is developed to predict stacking fault energies (SFE) in concentrated alloys. The model is based on convolutional neural networks (CNNs) as one of the promising ML techniques for dealing with complex images and data. Identification of correct descriptors is a key bottleneck to develop ML models for predicting materials properties. Often, in most ML models, textbook physical descriptors such as atomic radius, valence charge and electronegativity are used as descriptors which have limitations because these properties change in concentrated alloys when multiple elements are mixed to form a solid solution. Here, we illustrate that, within the scope of DFT, the search for descriptors can be circumvented by electronic charge density, which is the backbone of the Kohn-Sham DFT and describes the system completely. The performance of our model is demonstrated by predicting SFE of concentrated alloys with an RMSE and R 2 of 6.18 mJ/m 2 and 0.87, respectively, validating the accuracy of the proposed approach.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Convolution-based frequency domain multiplexing of SiPM readouts using the $\mathrm{DRS4}$ digitizer

Here we present 4:1 multiplexing of organic scintillators, each coupled to a silicon photomultiplier (SiPM), to reduce the need for a large number of digitizer input channels to readout highly pixelated radiation detection systems. Frequency domain multiplexing (FDM) encodes a detector pulse by assigning it a unique frequency via convolution before combining the encoded signal into a single channel. The combined signal is then read through a digitizer input channel. We have designed an FDM system to multiplex four SiPMs using DRS4 digitizer evaluation board from Paul Scherrer Institute (PSI). We demonstrate 4:1 multiplexing of the SiPM fast output signals and pulse recovery from the digitized multiplexed signal using deconvolution. The noise in the recovered pulse introduces a bias and uncertainty in the estimate of energy and timing that changes with pulse height. The relative uncertainty in the estimated energy from the recovered pulse decreases with pulse height with a maximum uncertainty of 3.1% for the low energy pulses (corresponding to 100 keV); the uncertainty in the estimated time pick-off also decreases with pulse height with a maximum uncertainty of 110 ps for the low energy pulses.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Utilizing a Dynamic Segmentation Convolutional Neural Network for Microstructure Analysis of Additively Manufactured Superalloy 718

Additive manufacturing (AM) is revolutionizing almost all industries through the production of intricate geometries previously prohibited by cost or machinability. Ni-based superalloys form a primary alloy class for high temperature applications in the petrochemical, aerospace, and nuclear industries because of their intrinsic resistance to creep and the ability to heat treat the superalloy for high strength. Despite these attractive properties, the extreme work hardening of Ni-based superalloys makes traditional manufacturing of complex shapes difficult and thus, these alloys are an attractive target for AM. Superalloy 718 was chosen as an example superalloy because of the wide variety of precipitates that can form within its composition space from the repetitive heating and cooling cycles of the AM process. The precipitates and other microstructure features, such as grain boundaries and dislocations, will dictate the mechanical properties and thus, there is an extensive challenge to characterize the size, number density, composition, and volume fraction of each microstructural feature from AM fabrication using analytical electron microscopy. This work focused on the application of a pixel-wise classification machine learning (ML) model called a dynamic segmentation convolutional neural network (DSCNN) to identify the microstructural features of an as-fabricated additively manufactured superalloy 718.

Taller, Stephen↗
DOE OSTI2025

Multioutput Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data

Time-resolved scanning probe microscopy methods, like time-resolved electrostatic force microscopy (trEFM), enable imaging of dynamic processes ranging from ion motion in batteries to electronic dynamics in microstructured thin film semiconductors for solar cells. Reconstructing the underlying physical dynamics from these techniques can be challenging due to the interplay of cantilever physics with the actual transient kinetics of interest in the resulting signal. Previously, quantitative trEFM used empirical calibration of the cantilever or feed-forward neural networks trained on simulated data to extract the physical dynamics of interest. Both these approaches are limited by interpreting the underlying signal as a single exponential function, which serves as an approximation but does not adequately reflect many realistic systems. Here, we present a multi-branched, multi-output convolutional neural network (CNN) that uses the trEFM signal in addition to the physical cantilever parameters as input. The trained CNN accurately extracts parameters describing both single-exponential and bi-exponential underlying functions, and more accurately reconstructs real experimental data in the presence of noise. This article demonstrates an application of physics-informed machine learning to complex signal processing tasks, enabling more efficient and accurate analysis of trEFM.

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

Dynamics-Based Peptide–MHC Binding Optimization by a Convolutional Variational Autoencoder: A Use-Case Model for CASTELO

An unsolved challenge in the development of antigen-specific immunotherapies is determining the optimal antigens to target. Comprehension of antigen–major histocompatibility complex (MHC) binding is paramount toward achieving this goal. Here, we apply CASTELO, a combined machine learning-molecular dynamics (ML-MD) approach, to identify per-residue antigen binding contributions and then design novel antigens of increased MHC-II binding affinity for a type 1 diabetes-implicated system. We build upon a small-molecule lead optimization algorithm by training a convolutional variational autoencoder (CVAE) on MD trajectories of 48 different systems across four antigens and four HLA serotypes. We develop several new machine learning metrics including a structure-based anchor residue classification model as well as cluster comparison scores. ML-MD predictions agree well with experimental binding results and free energy perturbation-predicted binding affinities. Moreover, ML-MD metrics are independent of traditional MD stability metrics such as contact area and root-mean-square fluctuations (RMSF), which do not reflect binding affinity data. Finally, our work supports the role of structure-based deep learning techniques in antigen-specific immunotherapy design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 OSTI2022

Three‐Dimensional Permeability Inversion Using Convolutional Neural Networks and Positron Emission Tomography

Abstract Quantification of heterogeneous multiscale permeability in geologic porous media is key for understanding and predicting flow and transport processes in the subsurface. Recent utilization of in situ imaging, specifically positron emission tomography (PET), enables the measurement of three‐dimensional (3‐D) time‐lapse radiotracer solute transport in geologic media. However, accurate and computationally efficient characterization of the permeability distribution that controls the solute transport process remains challenging. Leveraging the relationship between local permeability variation and solute advection behavior, an encoder‐decoder based convolutional neural network (CNN) is implemented as a permeability inversion scheme using a single PET scan of a radiotracer pulse injection experiment as input. The CNN can accurately capture the 3‐D spatial correlation between the permeability and the radiotracer solute arrival time difference maps in geologic cores. We first test the inversion accuracy using synthetic test datasets and then test the accuracy on a suite of experimental PET imaging datasets acquired on four different geologic cores. The network‐predicted permeability maps from the geologic cores are used to parameterize forward numerical models that are directly compared with the experimental PET imaging data. The results indicate that a single trained network can generate robust 3‐D permeability inversion maps in seconds. Numerical models parameterized with these permeability maps closely capture the experimentally observed solute arrival time behavior. This work provides an unprecedented approach for efficiently characterizing multiscale permeability heterogeneity in complex geologic samples.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Tsunami Early Warning From Global Navigation Satellite System Data Using Convolutional Neural Networks

Abstract We investigate the potential of using Global Navigation Satellite System (GNSS) observations to directly forecast full tsunami waveforms in real time. We train convolutional neural networks to use less than 9 min of GNSS data to forecast the full tsunami waveforms over 6 hr at select locations, and obtain accurate forecasts on a test data set. Our training and test data consists of synthetic earthquakes and associated GNSS data generated for the Cascadia Subduction Zone using the MudPy software, and corresponding tsunami waveforms in Puget Sound computed using GeoClaw. We use the same suite of synthetic earthquakes and waveforms as in earlier work where tsunami waveforms were used for forecasting, and provide a comparison. We also explore varying the number of GNSS stations, their locations, and their observation durations.

Rim, Donsub↗
DOE OSTI2023

Global Nuclear Explosion Discrimination Using a Convolutional Neural Network

Using P-wave seismograms, we trained a seismic source classifier using a Convolutional Neural Network. We trained for three classes: earthquake P-wave, underground nuclear explosion (UNE) P-wave, and noise. With the current absence of nuclear testing by countries that have signed the Comprehensive Test Ban Treaty, high quality seismic data from UNEs is limited. Even with limited training data, our model can accurately characterize most events recorded at regional and teleseismic distances, finding over 95% signals in the validation set. We applied the model on holdout datasets of the North Korean test explosions to evaluate the performance on unique region and station-source pairs, with promising results. Additionally, we tested on the Source Physics Experiment events to investigate the potential for chemical explosions to act as a surrogate for nuclear explosions. We anticipate that machine-learning models like our classifier system can have broad application for other seismic signals including volcanic and non-volcanic tremor, anomalous earthquakes, ice-quakes or landslide-quakes.

58 GEOSCIENCES↗
DOE OSTI2022

Spatiotemporal Graph Convolutional Networks for Earthquake Source Characterization

Abstract Accurate earthquake location and magnitude estimation play critical roles in seismology. Recent deep learning frameworks have produced encouraging results on various seismological tasks (e.g., earthquake detection, phase picking, seismic classification, and earthquake early warning). Many existing machine learning earthquake location methods utilize waveform information from a single station. However, multiple stations contain more complete information for earthquake source characterization. Inspired by recent successes in applying graph neural networks (GNNs) in graph‐structured data, we develop a Spatiotemporal Graph Neural Network (STGNN) for estimating earthquake locations and magnitudes. Our graph neural network leverages geographical and waveform information from multiple stations to construct graphs automatically and dynamically by adaptive message passing based on graphs' edges. Using a recent graph neural network and a fully convolutional neural network as baselines, we apply STGNN to earthquakes recorded by the Southern California Seismic Network from 2000 to 2019 and earthquakes collected in Oklahoma from 2014 to 2015. STGNN yields more accurate earthquake locations than those obtained by the baseline models and performs comparably in terms of depth and magnitude prediction, though the ability to predict depth and magnitude remains weak for all tested models. Our work demonstrates the potential of using GNNs and multiple stations for better automatic estimation of earthquake epicenters.

58 GEOSCIENCES↗
DOE OSTI2023

Using Convolutional Neural Network to Emulate Seasonal Tropical Cyclone Activity

Abstract It has been widely recognized that tropical cyclone (TC) genesis requires favorable large‐scale environmental conditions. Based on these linkages, numerous efforts have been made to establish an empirical relationship between seasonal TC activities and large‐scale environmental favorability in a quantitative way, which lead to conceptual functions such as the TC genesis index. However, due to the limited amount of reliable TC observations and complexity of the climate system, a simple analytic function may not be an accurate portrait of the empirical relationship between TCs and their ambiences. In this research, we use convolution neural networks (CNNs) to disentangle this complex relationship. To circumvent the limited amount of seasonal TC observation records, we implement transfer‐learning technique to train ensemble of CNNs first on suites of high‐resolution climate model simulations with realistic seasonal TC activities and large‐scale environmental conditions, and then on a state‐of‐the‐art reanalysis from 1950 to 2019. The trained CNNs can well reproduce the historical TC records and yields significant seasonal prediction skills when the large‐scale environmental inputs are provided by operational climate forecasts. Furthermore, by inputting the ensemble CNNs with 20th century reanalysis products and Phase 6 of the Coupled Model Intercomparison Project (CMIP6) simulations, we investigated TC variability and its changes in the past and future climates. Specifically, our ensemble CNNs project a decreasing trend of global mean TC activity in the future warming scenario, which is consistent with our future projections using high‐resolution climate model.

Meteorology & Atmospheric Sciences↗
DOE OSTI2025

Convolutional Neural Networks Trained on Internal Variability Predict Forced Response of TOA Radiation by Learning the Pattern Effect

Abstract Predicting forced, long‐term radiative feedbacks from internal climate variability has been a decades‐long quest in climate science. We train a convolutional neural network (CNN) to predict annual‐ and global‐mean top of the atmosphere radiation anomalies from time‐varying maps of near‐surface temperature in climate models. Trained on internal variability alone, the nonlinear CNN can predict radiation under strong climate change, outperforms a regularized linear regression approach, and works within and across different climate models. We show with explainable artificial intelligence methods that the CNN draws predictive skill from physically meaningful regions but at much smaller spatial scales than currently assumed.

Rugenstein, Maria [Colorado State University Fort ↗
DOE OSTI2025

Complementing Dynamical Downscaling With Super‐Resolution Convolutional Neural Networks

Despite advancements in Artificial Intelligence (AI) methods for climate downscaling, significant challenges remain for their practicality in climate research. Current AI-methods exhibit notable limitations, such as limited application in downscaling Global Climate Models (GCMs), and accurately representing extremes. To address these challenges, we implement an AI-based methodology using super-resolution convolutional neural networks (SRCNN), trained and evaluated on 40 years of daily precipitation data from a reanalysis and a high-resolution dynamically downscaled counterpart. The dynamical downscaled simulations, constrained using spectral nudging, enable the replication of historical events at a higher resolution. This allows the SRCNN to emulate dynamical downscaling effectively. Modifications, such as incorporating elevation data and data pre-processing enhances overall model performance, while using exponential and quantile loss functions improve the simulation of extremes. Our findings show SRCNN models efficiently and skillfully downscale precipitation from GCMs. Future work will expand this methodology to downscale additional variables for future climate projections.

54 ENVIRONMENTAL SCIENCES↗