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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine Learning Correlation of Electron Micrographs and ToF-SIMS for the Analysis of Organic Biomarkers in Mudstone

The spatial distribution of organics in geological samples can be used to determine when and how these organics were incorporated into the host rock. Mass spectrometry (MS) imaging can rapidly collect a large amount of data, but ions produced are mixed without discrimination, resulting in complex mass spectra that can be difficult to interpret. Here, we apply unsupervised and supervised machine learning (ML) to help interpret spectra from time-of-flight-secondary ion mass spectrometry (ToF-SIMS) of an organic-carbon-rich mudstone of the Middle Jurassic of England (UK). It was previously shown that the presence of sterane molecular biomarkers in this sample can be detected via ToF-SIMS (Pasterski, M. J. et al., Astrobiology 2023, 23, 936). We use unsupervised ML on scanning electron microscopy–electron dispersive spectroscopy (SEM-EDS) measurements to define compositional categories based on differences in elemental abundances. We then test the ability of four ML algorithms─k-nearest neighbors (KNN), recursive partitioning and regressive trees (RPART), eXtreme gradient boost (XGBoost), and random forest (RF)─to classify the ToF-SIM spectra using (1) the categories assigned via SEM-EDS, (2) organic and inorganic labels assigned via SEM-EDS, and (3) the presence or absence of detectable steranes in ToF-SIMS spectra. In terms of predictive accuracy and balanced accuracy, KNN was the best performing model and RPART the worst. The feature importance, or the specific features of the ToF-SIM spectra used by the models to make classifications, cannot be determined for KNN, preventing posthoc model interpretation. Nevertheless, the feature importance extracted from the other models was useful for interpreting spectra. In conclusion, we determined that some of the organic ions used to classify biomarker containing spectra may be fragment ions derived from kerogen which is abundant in this mudstone sample.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Image-Based Fracture Surface Defect Characterization Methods for Additively Manufactured Ti-6Al-4V Tested in Fatigue

Abstract Fatigue initiation in additively manufactured samples/parts often occurs at processed-induced defects such as lack-of-fusion (LoF), keyhole, or other morphological/microstructural defects that have unique characteristics and measurable qualities. Attempts at identifying and minimizing such defects have utilized optimized processing conditions along with in situ and ex situ characterization that includes metallography and/or X-ray computed tomography (XCT). This paper highlights the benefits of using fracture surface analyses to detect and quantify defects that may not be detected by metallography/XCT due to sectioning and resolution limits. In addition to using manual quantification of fatigue initiating LoF and keyhole defects on fracture surfaces, image-based machine learning using convolutional neural networks such as U-Net were also used to automate the process. Statistical analyses were used to identify the extreme cases of defects that initiated and accelerated fatigue and to model the distribution of defect size and shape characteristics to distinguish the type of defect. Initial results show agreement between trained machine learning models and ground truth data in defect segmentation, and the distributions of defect characteristics are distinguishable to particular process-induced defect types.

Materials Science↗
DOE OSTI2022

Distribution Function Instead of Steady-State Assumption in Time-Series Simulation

The quasi-steady-state assumption in time-series simulation is inadequate to model phenomena of interest to energy system integration such as inverter clipping, sell-back of excess electricity to a utility and utility hosting capacity, and battery throughput. Researchers are working on stochastic modeling, higher-resolution time series data, and machine learning approaches to address this need. This poster describes a distribution function that allows a maximum value, minimum value, and shape to the curve that can vary within each time-step based only on data inputs at the resolution of that time step (eg. Hourly). The distribution function is not used to synthesize high-resolution data, rather scalar integrals are used to calculate the quantities of interest within each time step. The form of the distribution function shows significant reduction in error when compared to 1 minute data and commercial software employing the distribution function (HOMER Pro version 14.3 and higher) shows a much improved estimate of inverter clipping in an example.

battery↗
DOE OSTI2024

Multilabel proportion prediction and out-of-distribution detection on gamma spectra of short-lived fission products

In the machine learning problem of multilabel classification, the objective is to determine for each test instance which classes the instance belongs to. In this work, we consider an extension of multilabel classification, called multilabel proportion prediction, in the context of radioisotope identification (RIID) using gamma spectra data. We aim to not only predict radioisotope proportions, but also identify out-of-distribution (OOD) spectra. We achieve this goal by viewing gamma spectra as discrete probability distributions, and based on this perspective, we develop a custom semi-supervised loss function that combines a traditional supervised loss with an unsupervised reconstruction error function. Our approach was motivated by its application to the analysis of short-lived fission products from spent nuclear fuel. In particular, we demonstrate that a neural network model trained with our loss function can successfully predict the relative proportions of 37 radioisotopes simultaneously. The model trained with synthetic data was then applied to measurements taken by Pacific Northwest National Laboratory (PNNL) to conduct analysis typically done by subject-matter experts. Here, we also extend our approach to successfully identify when measurements are OOD, and thus should not be trusted, whether due to the presence of a novel source or novel proportions.

Anomaly detection↗
DOE OSTI2023

mergedsmpsapsml

Merged aerosol particle size distributions for the Aerodynamic Particle Sizer (APS) and Scanning Mobility Particle Sizer (SMPS) instruments with Machine Learning Quality Checks Applied

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Rheological Properties of Small-Molecular Liquids at High Shear Strain Rates

Molecular-scale understanding of rheological properties of small-molecular liquids and polymers is critical to optimizing their performance in practical applications such as lubrication and hydraulic fracking. We combine nonequilibrium molecular dynamics simulations with two unsupervised machine learning methods: principal component analysis (PCA) and t-distributed stochastic neighbor embedding (t-SNE), to extract the correlation between the rheological properties and molecular structure of squalane sheared at high strain rates (10 6 –10 10 s -1 ) for which substantial shear thinning is observed under pressures P ϵ 0.1–955 MPa at 293 K. Intramolecular atom pair orientation tensors of 435 × 6 dimensions and the intermolecular atom pair orientation tensors of 61 × 6 dimensions are reduced and visualized using PCA and t-SNE to assess the changes in the orientation order during the shear thinning of squalane. Dimension reduction of intramolecular orientation tensors at low pressures P = 0.1,100 MPa reveals a strong correlation between changes in strain rate and the orientation of the side-backbone atom pairs, end-backbone atom pairs, short backbone-backbone atom pairs, and long backbone-backbone atom pairs associated with a squalane molecule. At high pressures P ≥ 400 MPa, the orientation tensors are better classified by these different pair types rather than strain rate, signaling an overall limited evolution of intramolecular orientation with changes in strain rate. Dimension reduction also finds no clear evidence of the link between shear thinning at high pressures and changes in the intermolecular orientation. The alignment of squalane molecules is found to be saturated over the entire range of rates during which squalane exhibits substantial shear thinning at high pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Prediction of the Cu Oxidation State from EELS and XAS Spectra Using Supervised Machine Learning

Electron energy loss spectroscopy (EELS) and X-ray absorption spectroscopy (XAS) provide detailed information about distributions and locations of atoms, their coordination numbers and oxidation states, and the bonding characteristics [1]. However, analysis of XAS/EELS data often relies on matching the spectra of an unknown experimental sample to a series of simulated or experimental spectra of standard samples. Here, this limits analysis throughput and the ability to extract quantitative information from a sample.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Node-degree aware edge sampling mitigates inflated classification performance in biomedical random walk-based graph representation learning

Motivation: Graph representation learning is a family of related approaches that learn low-dimensional vector representations of nodes and other graph elements called embeddings. Embeddings approximate characteristics of the graph and can be used for a variety of machine-learning tasks such as novel edge prediction. For many biomedical applications, partial knowledge exists about positive edges that represent relationships between pairs of entities, but little to no knowledge is available about negative edges that represent the explicit lack of a relationship between two nodes. For this reason, classification procedures are forced to assume that the vast majority of unlabeled edges are negative. Existing approaches to sampling negative edges for training and evaluating classifiers do so by uniformly sampling pairs of nodes. Results: We show here that this sampling strategy typically leads to sets of positive and negative examples with imbalanced node degree distributions. Using representative heterogeneous biomedical knowledge graph and random walk-based graph machine learning, we show that this strategy substantially impacts classification performance. If users of graph machine-learning models apply the models to prioritize examples that are drawn from approximately the same distribution as the positive examples are, then performance of models as estimated in the validation phase may be artificially inflated. We present a degree-aware node sampling approach that mitigates this effect and is simple to implement. Availability and implementation: Our code and data are publicly available at https://github.com/monarch-initiative/negativeExampleSelection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A chloroplast protein atlas reveals punctate structures and spatial organization of biosynthetic pathways

Chloroplasts are eukaryotic photosynthetic organelles that drive the global carbon cycle. Despite their importance, our understanding of their protein composition, function, and spatial organization remains limited. Here, we determined the localizations of 1,034 candidate chloroplast proteins using fluorescent protein tagging in the model alga Chlamydomonas reinhardtii. The localizations provide insights into the functions of poorly characterized proteins; identify novel components of nucleoids, plastoglobules, and the pyrenoid; and reveal widespread protein targeting to multiple compartments. We discovered and further characterized cellular organizational features, including eleven chloroplast punctate structures, cytosolic crescent structures, and unexpected spatial distributions of enzymes within the chloroplast. We also used machine learning to predict the localizations of other nuclear-encoded Chlamydomonas proteins. The strains and localization atlas developed here will serve as a resource to accelerate studies of chloroplast architecture and functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Land surface dynamics and meteorological forcings modulate land surface temperature characteristics

This study examines the effect of land cover, vegetation health, climatic forcings, elevation heat loads, and terrain characteristics (LVCET) on land surface temperature (LST) distribution over West Africa (WA). We employ fourteen machine-learning models, which preserve nonlinear relationships, to downscale LST and other predictands while preserving the geographical variability of WA. Our results showed that the random forest model performs best in downscaling predictands. This is important for the sub-region since it has limited access to mainframes to power multiplex machine-learning algorithms. In contrast to the northern regions, the southern regions consistently exhibit healthy vegetation. Also, areas with unhealthy vegetation coincide with hot LST clusters. The positive Normalized Difference Vegetation Index (NDVI) trends in the Sahel underscore rainfall recovery and subsequent Sahelian greening. The southwesterly winds cause the upwelling of cold waters, lowering LST in southern WA and highlighting the cooling influence of water bodies on LST. Identifying regions with elevated LST is paramount for prioritizing greening initiatives, and our study underscores the importance of considering LVCET factors in urban planning. Topographic slope-facing angles, heat loads, and diurnal anisotropic heat all contribute to variations in LST, emphasizing the need for a holistic approach when designing resilient and sustainable landscapes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Predictive Inverse Model for Advective Heat Transfer in a Short–Circuited Fracture: Dimensional Analysis, Machine Learning, and Field Demonstration

Identifying fluid flow maldistribution in planar geometries is a well–established problem in subsurface science/engineering. Of particular importance to the thermal performance of enhanced (or “engineered”) geothermal systems is identifying the existence of nonuniform (i.e., heterogeneous) permeability and subsequently predicting advective heat transfer. Here, machine learning via a genetic algorithm (GA) identifies the spatial distribution of an unknown permeability field in a two–dimensional Hele–Shaw geometry (i.e., parallel plates). The inverse problem is solved by minimizing the L2 norm between simulated residence time distribution (RTD) and measurements of an inert tracer breakthrough curve (BTC) (C–Dot nanoparticle). Principal component analysis (PCA) of spatially correlated permeability fields enabled reduction of the parameter space by more than a factor of 10 and restricted the inverse search to reservoir–scale permeability variations. Thermal experiments and tracer tests conducted at the mesoscale Altona Field Laboratory (AFL) demonstrate that the method accurately predicts the effects of extreme flow channeling on heat transfer in a single bedding–plane rock fracture. However, this is only true when the permeability distributions provide adequate matches to both tracer RTD and frictional pressure loss. Without good agreement to frictional pressure loss, it is still possible to match a simulated RTD to measurements, but subsequent predictions of heat transfer are grossly inaccurate. Here, the results of this study suggest that it is possible to anticipate the thermal effects of flow maldistribution, but only if both simulated RTDs and frictional pressure loss between fluid inlets and outlets are in good agreement with measurements.

42 ENGINEERING↗
DOE OSTI2022

Skopi: a simulation package for diffractive imaging of noncrystalline biomolecules

X-ray free-electron lasers (XFELs) have the ability to produce ultra-bright femtosecond X-ray pulses for coherent diffraction imaging of biomolecules. While the development of methods and algorithms for macromolecular crystallography is now mature, XFEL experiments involving aerosolized or solvated biomolecular samples offer new challenges in terms of both experimental design and data processing. Skopi is a simulation package that can generate single-hit diffraction images for reconstruction algorithms, multi-hit diffraction images of aggregated particles for training machine learning classifiers using labeled data, diffraction images of randomly distributed particles for fluctuation X-ray scattering algorithms, and diffraction images of reference and target particles for holographic reconstruction algorithms. Skopi is a resource to aid feasibility studies and advance the development of algorithms for noncrystalline experiments at XFEL facilities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Uniform Beam Simulation Technique for Beam Scans and Machine Learning Studies at Fermilab

Fermilab's neutrino facilities, including NuMI and the upcoming LBNF, use proton beams to produce positively and negatively charged pions and kaons. Detailed simulations are necessary to study particle interactions and beam propagation. To efficiently analyze beam scan effects, we propose a technique to generate multiple simulation samples with high statistics. These samples can be used to develop beamline simulation based machine learning applications. In this technique, we generate a uniformly distributed single simulation data sample. We calculate Gaussian weights for each beam configurations and apply them to post-processing measurements. In this poster, we demonstrate the proposed simulation technique. This technique reduces simulation time and computing resources significantly.

Wickremasinghe, Athula↗
DOE OSTI2025

Enabling Efficient Sparse Computations using Linear Algebra Aware Compilers

This project developed the LAPIS compiler framework, built on the Multilevel Intermediate Representation (MLIR), to optimize sparse linear algebra operations and support performance portability across diverse architectures. The main innovation of LAPIS is the Kokkos dialect, which allows for lowering codes from a high productivity language to different architectures in an elegant way. The dialect also allows the conversion of lower-level MLIR code to C++ Kokkos code, facilitating the integration of scientific machine learning (SciML) models into applications. To extend LAPIS for distributed memory architectures, a new partition dialect was created to manage the distribution of sparse tensors and express communication patterns for sparse linear algebra operations. This dialect also supports the distributed execution of operators and includes algorithmic optimizations to minimize communication to improve performance. The project also demonstrates that MLIR can enable effective linear algebra-level optimizations, improving performance on different GPUs for both sparse and dense linear algebra kernels. Key applications of LAPIS include sparse linear algebra and graph kernels, TenSQL, a relational database management solution built on GraphBLAS, and the development of subgraph isomorphism and monomorphism kernels, showcasing performance portability. In summary, the LAPIS framework supports productivity, performance, portability, and distributed memory execution, while also enabling linear algebra-level optimizations that are challenging in traditional programming languages, with successful applications ranging from simple sparse linear algebra to complex graph kernels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Seismic Characterization of the Blue Mountain Geothermal Field

Subsurface characterization is crucial for geothermal energy exploration and production. Yet hydrothermal reservoirs usually reside in highly fractured and faulted zones where accurate characterization is very challenging because of low signal-to-noise ratios of land seismic data and lack of coherent reflection signals. We perform an active-source seismic characterization for the Blue Mountain geothermal field in Nevada using active seismic data to reveal the elastic medium property complexity and fault distribution at this field. We first employ an unsupervised machine learning method to attenuate groundroll and near-surface guided-wave noise and enhance coherent reflection and scattering signals from noisy seismic data. We then build a smooth initial P-wave velocity model based on an existing magnetotellurics survey result, and use 3D first-arrival traveltime tomography to refine the initial velocity model. We then derive a set of elastic wave velocities and anisotropic parameters using elastic full-waveform inversion, and obtain PP and PS images using elastic reverse-time migration. We identify major faults by analyzing the variations of seismic velocities and anisotropy parameters, and reveal mid- to small-scale faults by applying a supervised machine learning method to the seismic migration images. Our characterization reveals complex velocity heterogeneities and anisotropies, as well as faults, with a high spatial resolution. These results can provide valuable information for optimal placement of future injection and production wells to increase geothermal energy production at the Blue Mountain geothermal power plant.

58 GEOSCIENCES↗
DOE OSTI2025

Applying Gaussian Process Machine Learning and Modern Probabilistic Programming to Satellite Data to Infer CO 2 Emissions

Satellite data provides essential insights into the spatiotemporal distribution of CO 2 concentrations. However, many atmospheric inverse models fail to adequately incorporate the spatial and temporal correlations inherent in satellite observations and often lack rigorous methods for estimating parameters like spatial length scales. We introduce an inference model that processes the spatiotemporal covariance in satellite data and estimates hyperparameters such as covariance length scales. Our approach uses the Gaussian process (GP) machine learning (ML) and modern probabilistic programming languages (PPLs) to perform atmospheric inversions of emissions from satellite data. We develop a GP ML inversion system based on modern PPLs and the GEOS-Chem chemical transport model, simulating atmospheric CO 2 concentrations corresponding to the Orbiting Carbon Observatory-2/3 (OCO-2/3) data for July 2020. In our supervised learning framework, we treat the GEOS-Chem simulated data set as the target, with predictors derived by scaling the target with sector-specific factors hidden from the GP machine. Our results show that the GP model, combined with GPU-enabled PPLs, effectively retrieves true emission scaling factors and infers noise levels concealed within the data. This suggests that our method could be applied over larger areas with more complex covariance structures, enabling comprehensive analysis of the spatiotemporal patterns observed in OCO-2/3 and similar satellite data sets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Combinatorial Evaluation of Physical Feature Engineering, Classical Machine Learning, and Deep Learning Models for Synchrophasor Data at Scale

A major objective of the project was to train and evaluate the effectiveness of multiple event and anomaly detection, identification and classification deep temporal learning models for processing of real-time phasor measurement unit (PMU) data streams. A vast dataset, consisting of two years of phasor measurements from all three U.S. Interconnections, was curated and released by the Department of Energy (DOE) through Pacific Northwest National Laboratory (PNNL). The dataset also included an event log that provided event times and types (e.g. generator trips, line trips, planned service events, transformer operations, etc.). Our analysis of this dataset addressed six (6) of the eleven (11) research priorities identified in Funding Opportunity Announcement (FOA) DE-FOA-0001861 “Big Data Analysis of Synchrophasor Data” (FOA 1861). Rather than being limited to pre-determined specific algorithms, this project relied on the uniquely structured, highly performant underlying time series database capabilities of the PredictiveGrid platform to assess the vast dataset utilizing a wide variety of algorithms.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

High–Resolution Maps of Near–Surface Permafrost for Three Watersheds on the Seward Peninsula, Alaska Derived From Machine Learning

Permafrost soils are a critical component of the global carbon cycle and are locally important because they regulate the hydrologic flux from uplands to rivers. Furthermore, degradation of permafrost soils causes land surface subsidence, damaging infrastructure that is crucial for local communities. Regional and hemispherical maps of permafrost are too coarse to resolve distributions at a scale relevant to assessments of infrastructure stability or to illuminate geomorphic impacts of permafrost thaw. Here we train machine learning models to generate meter–scale maps of near–surface permafrost for three watersheds in the discontinuous permafrost region. The models were trained using ground truth determinations of near–surface permafrost presence from measurements of soil temperature and electrical resistivity. We trained three classifiers: extremely randomized trees (ERTr), support vector machines (SVM), and an artificial neural network (ANN). Model uncertainty was determined using k–fold cross validation, and the modeled extents of near–surface permafrost were compared to the observed extents at each site. At–a–site near–surface permafrost distributions predicted by the ERTr produced the highest accuracy (70%–90%). However, the transferability of the ERTr to the sites outside of the training data set was poor, with accuracies ranging from 50% to 77%. The SVM and ANN models had lower accuracies for at–a–site prediction (70%–83%), yet they had greater accuracy when transferred to the non–training site (62%–78%). These models demonstrate the potential for integrating high–resolution spatial data and machine learning models to develop maps of near–surface permafrost extent at resolutions fine enough to assess infrastructure vulnerability and landscape morphology influenced by permafrost thaw.

54 ENVIRONMENTAL SCIENCES↗