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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 OSTI2021

Machine learning prediction of electron density and temperature from He I line ratios

We propose to utilize machine learning to predict the electron density, ne, and temperature, T e , from He I line intensity ratios. In this approach, training data consist of measured He I line ratios as input and ne and T e measured using other diagnostic(s) as desired output, which is a Langmuir probe in our study. Support vector machine regression analysis is, then, performed with the training data to develop a predictive model for n e and T e , separately. It is confirmed that n e and T e predicted using the developed models agree well with those from the Langmuir probe in the ranges of 0.28 × 10 18 ≤ n e (m -3 ) ≤ 3.8 × 10 18 and 3.2 ≤ T e (eV) ≤ 7.5. The developed models are, further, examined with an evaluation data, which are not included in the training data, and are found to well reproduce absolute values and radial profiles of probe-measured n e and T e .

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Characterizing the Spread of COVID-19 from Human Mobility Patterns and SocioDemographic Indicators

Mobility is an indicator of human movement through space and time. With the increasing availability of geolocated data (from GPS, accelerometers, etc.), it is now possible to examine individual as well as group human mobility patterns. Human mobility is influenced by both intrinsic (i.e. personal motivations) and extrinsic (i.e., events like natural hazards or a pandemic like the COVID-19) factors. However, the intricate relationships between human mobility patterns and sociodemographic characteristics in the context of a pandemic are yet to be fully explored. Our goal is to overcome this gap by using human mobility data at the census block group level from mobile phones and combining those with social vulnerability indicators to examine the overall spread of COVID-19 at local spatial scales. We used 585,878 weekly visits to 37,871 points of interests (POIs) from Safegraph to quantify mobility indices and social distancing metrics in 2,820 census block groups in the city of Los Angeles (LA) - before and during lockdown as well as during the phase1 and phase 2 reopening. Finally, using supervised machine learning algorithms, we classified the census block groups in LA into High, Medium and Low categories that represented the vulnerability of these block groups based on the cumulative number of occurrences of COVID-19 cases till July 24, 2020. Our results indicate that the tree-based classifiers performed well in comparison to the Support Vector Machines and Multinomial Logit models. Gradient Boosting had the highest classification accuracy of 97.4% COVID-19 with an AUC score of 0.987. The block groups with high COVID-19 cases also had a high concentration of socially vulnerable populations, high human mobility index and a low social distancing index.

Roy, Avipsa↗
DOE OSTI2021

Estimation of sensor measurement errors in reactor coolant systems using multi-sensor fusion

A nuclear power plant is typically instrumented with a variety of sensors to continually monitor its variables, and their sensor’s measurements may be used to assess the plant state and initiate safety actions, if needed. Errors in sensor measurements, due to factors such as calibration drifts, critically affect such state assessments. Here, we address a problem of estimating sensor errors using physics-informed machine learning methods that use measurements collected under known plant conditions. For a given sensor, we propose an information fusion method that uses measurements from other sensors to estimate its output assuming it is error-free and provides its difference from an actual measurement as an error estimate. We present the ensemble of trees and support vector machine fusers, and evaluate their performance using measurements collected over an emulated test loop of a pressurized water reactor. The plant variables are related to each other through the underlying physical laws under inertial constraints that place bounds on their derivatives, which analytically justify the applicability of machine learning methods for computing these fusers. Under twenty scenarios, we assess their sensor error estimates for pressure sensors of the heat exchanger of a reactor’s primary coolant system. Multiple types of errors are captured by both fusers under externally induced calibration drifts, blockages, minor leaks and air gaps in sensing lines, and electromagnetic interference; the root mean square error of the estimation of error is under 2.2% percent of the maximum measurement. We present generalization equations, in the framework of statistical learning theory, for these methods that characterize the confidence probability that the estimation error is bounded by a specified parameter in future test scenarios.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Developing predictive models for µ opioid receptor binding using machine learning and deep learning techniques

Opioids exert their analgesic effect by binding to the µ opioid receptor (MOR), which initiates a downstream signaling pathway, eventually inhibiting pain transmission in the spinal cord. However, current opioids are addictive, often leading to overdose contributing to the opioid crisis in the United States. Therefore, understanding the structure-activity relationship between MOR and its ligands is essential for predicting MOR binding of chemicals, which could assist in the development of non-addictive or less-addictive opioid analgesics. This study aimed to develop machine learning and deep learning models for predicting MOR binding activity of chemicals. Chemicals with MOR binding activity data were first curated from public databases and the literature. Molecular descriptors of the curated chemicals were calculated using software Mold2. The chemicals were then split into training and external validation datasets. Random forest, k-nearest neighbors, support vector machine, multi-layer perceptron, and long short-term memory models were developed and evaluated using 5-fold cross-validations and external validations, resulting in Matthews correlation coefficients of 0.528–0.654 and 0.408, respectively. Furthermore, prediction confidence and applicability domain analyses highlighted their importance to the models’ applicability. Our results suggest that the developed models could be useful for identifying MOR binders, potentially aiding in the development of non-addictive or less-addictive drugs targeting MOR.

Research & Experimental Medicine↗
DOE OSTI2023

Rapid Spaceborne Mapping of Wildfire Retardant Drops for Active Wildfire Management

Aerial application of fire retardant is a critical tool for managing wildland fire spread. Retardant applications are carefully planned to maximize fire line effectiveness, improve firefighter safety, protect high-value resources and assets, and limit environmental impact. However, topography, wind, visibility, and aircraft orientation can lead to differences between planned drop locations and the actual placement of the retardant. Information on the precise placement and areal extent of the dropped retardant can provide wildland fire managers with key information to (1) adaptively manage event resources, (2) assess the effectiveness of retardant slowing or stopping fire spread, (3) document location in relation to ecologically sensitive areas; and perform or validate cost-accounting for drop services. This study uses Sentinel-2 satellite data and commonly used machine learning classifiers to test an automated approach for detecting and mapping retardant application. We show that a multiclass model (retardant, burned, unburned, and cloud artifact classes) outperforms a single-class retardant model and that image differencing (post-application minus pre-application) outperforms single-image models. Compared to the random forest and support vector machine, the gradient boosting model performed the best with an overall accuracy of 0.88 and an F1 Score of 0.76 for fire retardant, though results were comparable for all three models. Our approach maps the full areal extent of the dropped retardant within minutes of image availability, rather than linear representations currently mapped by aerial GPS surveys. The development of this capability allows for the rapid assessment of retardant effectiveness and documentation of placement in relation to sensitive environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Application of Machine Learning and Data Augmentation Algorithms in the Discovery of Metal Hydrides for Hydrogen Storage

The development of efficient and sustainable hydrogen storage materials is a key challenge for realizing hydrogen as a clean and flexible energy carrier. Among various options, metal hydrides offer high volumetric storage density and operational safety, yet their application is limited by thermodynamic, kinetic, and compositional constraints. In this work, we investigate the potential of machine learning (ML) to predict key thermodynamic properties—equilibrium plateau pressure, enthalpy, and entropy of hydride formation—based solely on alloy composition using Magpie-generated descriptors. We significantly expand an existing experimental dataset from ~400 to 806 entries and assess the impact of dataset size and data augmentation, using the PADRE algorithm, on model performance. Models including Support Vector Machines and Gradient Boosted Random Forests were trained and optimized via grid search and cross-validation. Results show a marked improvement in predictive accuracy with increased dataset size, while data augmentation benefits are limited to smaller datasets and do not improve accuracy in underrepresented pressure regimes. Furthermore, clustering and cross-validation analyses highlight the limited generalizability of models across different material classes, though high accuracy is achieved when training and testing within a single hydride family (e.g., AB2). The study demonstrates the viability and limitations of ML for accelerating hydride discovery, emphasizing the importance of dataset diversity and representation for robust property prediction.

augmentation↗
DOE OSTI2021

Predicting measures of soil health using the microbiome and supervised machine learning

Soil health encompasses a range of biological, chemical, and physical soil properties that sustain the commercial and ecological value of agroecosystems. Monitoring soil health requires a comprehensive set of diagnostics that can be cost-prohibitive for routine analyses. The soil microbiome provides a rich source of information about soil properties, which can be assayed in a high-throughput, cost-effective way. We evaluated the accuracy of random forest (RF) and support vector machine (SVM) regression and classification models in predicting 12 measures of soil health, tillage status, and soil texture from 16S rRNA gene amplicon data with an operationally relevant sample set. We validated the efficacy of the best performing models against independent datasets and also tested best practices for processing microbiome data for use in machine learning. Soil health metrics could be predicted from microbiome data with the best models achieving a Kappa value of ~0.65, for categorical assessments, and a R2 value of ~0.8, for numerical scores. Biological health ratings were better predicted than chemical or physical ratings. Validation with independent datasets revealed that models had general predictive value for soil properties, including yield. The ecological profiles of several taxa important for model accuracy matched the observed relationships with soil health, including Pyrinomonadaceae, Nitrososphaeraceae, and Candidatus Udeaobacter. Models trained at the highest taxonomic resolution proved most accurate, with losses in accuracy resulting from rarefying, sparsity filtering, and aggregating at higher taxonomic ranks. Furthermore, our study provides the groundwork for developing scalable technology to use microbiome-based diagnostics for the assessment of soil health.

16S rRNA gene↗
DOE OSTI2021

Practical CO2—WAG Field Operational Designs Using Hybrid Numerical-Machine-Learning Approaches

Machine-learning technologies have exhibited robust competences in solving many petroleum engineering problems. The accurate predictivity and fast computational speed enable a large volume of time-consuming engineering processes such as history-matching and field development optimization. The Southwest Regional Partnership on Carbon Sequestration (SWP) project desires rigorous history-matching and multi-objective optimization processes, which fits the superiorities of the machine-learning approaches. Although the machine-learning proxy models are trained and validated before imposing to solve practical problems, the error margin would essentially introduce uncertainties to the results. In this paper, a hybrid numerical machine-learning workflow solving various optimization problems is presented. By coupling the expert machine-learning proxies with a global optimizer, the workflow successfully solves the history-matching and CO2 water alternative gas (WAG) design problem with low computational overheads. The history-matching work considers the heterogeneities of multiphase relative characteristics, and the CO2-WAG injection design takes multiple techno-economic objective functions into accounts. This work trained an expert response surface, a support vector machine, and a multi-layer neural network as proxy models to effectively learn the high-dimensional nonlinear data structure. The proposed workflow suggests revisiting the high-fidelity numerical simulator for validation purposes. The experience gained from this work would provide valuable guiding insights to similar CO2 enhanced oil recovery (EOR) projects.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

TCR-H: explainable machine learning prediction of T-cell receptor epitope binding on unseen datasets

Artificial-intelligence and machine-learning (AI/ML) approaches to predicting T-cell receptor (TCR)-epitope specificity achieve high performance metrics on test datasets which include sequences that are also part of the training set but fail to generalize to test sets consisting of epitopes and TCRs that are absent from the training set, i.e., are ‘unseen’ during training of the ML model. We present TCR-H, a supervised classification Support Vector Machines model using physicochemical features trained on the largest dataset available to date using only experimentally validated non-binders as negative datapoints. TCR-H exhibits an area under the curve of the receiver-operator characteristic (AUC of ROC) of 0.87 for epitope ‘hard splitting’ (i.e., on test sets with all epitopes unseen during ML training), 0.92 for TCR hard splitting and 0.89 for ‘strict splitting’ in which neither the epitopes nor the TCRs in the test set are seen in the training data. Furthermore, we employ the SHAP (Shapley additive explanations) eXplainable AI (XAI) method for post hoc interrogation to interpret the models trained with different hard splits, shedding light on the key physiochemical features driving model predictions. TCR-H thus represents a significant step towards general applicability and explainability of epitope:TCR specificity prediction.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Automatic Waveform Quality Control for Surface Waves Using Machine Learning

Surface-wave seismograms are widely used by researchers to study Earth’s interior and earthquakes. To extract information reliably and robustly from a suite of surface waveforms, the signals require quality control screening to reduce artifacts from signal complexity and noise. This process has usually been completed by human experts labeling each waveform visually, which is time consuming and tedious for large data sets. We explore automated approaches to improve the efficiency of waveform quality control processing by investigating logistic regression, support vector machines, K-nearest neighbors, random forests (RF), and artificial neural networks (ANN) algorithms. To speed up signal quality assessment, we trained these five machine learning (ML) methods using nearly 400,000 human-labeled waveforms. The ANN and RF models outperformed other algorithms and achieved a test accuracy of 92%. We evaluated these two best-performing models using seismic events from geographic regions not used for training. The results show that the two trained models agree with labels from human analysts but required only 0.4% of the time. Although the original (human) quality assignments assessed general waveform signal-to-noise, the ANN or RF labels can help facilitate detailed waveform analysis. Our investigations demonstrate the capability of the automated processing using these two ML models to reduce outliers in surface-wave-related measurements without human quality control screening.

58 GEOSCIENCES↗
DOE OSTI2020

Evaluating 239 Pu(n,f) cross sections via machine learning using experimental data, covariances, and measurement features

In this paper, the neutron-induced 239 Pu fission cross section, 239 Pu(n,f), is evaluated from 1–20 MeV using experimental data and associated covariances while also considering information on the measurement, termed features here. For instance, methods to determine the background, sample backing material, or impurities in the sample, are explicitly taken into account in the evaluation process. To this end, outliers in the experimental data are identified with a modified version of the Hybrid Robust Support Vector Machine. In a second step, two machine learning methods (logistic regression with elastic net regularization and random forest regression with SHAP feature importance metric) are used to highlight measurement features that are common among many of the outlying data points. Based on this analysis, penalty uncertainties are added to the experimental covariances of outlying data points that have outlier measurement features and are put through the generalized-least-squares evaluation. The resulting evaluated mean values and covariances differ distinctly from those data evaluated without the penalty uncertainties. These results highlight that certain measurement features should be more closely examined.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Machine learning for design principles for single atom catalysts towards electrochemical reactions

Machine learning (ML) integrated density functional theory (DFT) calculations have recently been used to accelerate the design and discovery of heterogeneous catalysts such as single atom catalysts (SACs) through the establishment of deep structure–activity relationships. Here, this review provides recent progress in the ML-aided rational design of heterogeneous catalysts with the focus on SACs in terms of structure–activity relationships, feature importance analysis, high-throughput screening, stability, and metal–support interactions for electrochemistry. Support vector machine (SVM), random forest regression (RFR), and deep neural networks (DNN) along with atomic properties are mainly used for the design of SACs. The ML results have shown that the number of electrons in the d orbital, oxide formation enthalpy, ionization energy, Bader charge, d-band center, and enthalpy of vaporization are mainly the most important parameters for the defining of the structure–activity relationships for electrochemistry. However, the black-box nature of ML techniques occasionally makes a physical interpretation of descriptors, such as the Bader charge, d-band center, and enthalpy of vaporization, non-trivial. At the current stage, ML application is limited by the lack of a large and high-quality database. Future prospects for the development of a large database and a generalized ML algorithm for SAC design are discussed to give insights for further studies in this field.

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

Predicting industrial building energy consumption with statistical and machine-learning models informed by physical system parameters

The industrial sector consumes about one-third of global energy, making them a frequent target for energy use reduction. Variation in energy usage is observed with weather conditions, as space conditioning needs to change seasonally, and with production, energy-using equipment is directly tied to production rate. Previous models were based on engineering analyses of equipment and relied on site-specific details. Others consisted of single-variable regressors that did not capture all contributions to energy consumption. Further, new modeling techniques could be applied to rectify these weaknesses. Applying data from 45 different manufacturing plants obtained from industrial energy audits, a supervised machine-learning model is developed to create a general predictor for industrial building energy consumption. The model uses features of air enthalpy, solar radiation, and wind speed to predict weather-dependency; motor, steam, and compressed air system parameters to capture support equipment contributions; and operating schedule, production rate, number of employees, and floor area to determine production-dependency. Results showed that a model that used a linear regressor over a transformed feature space could outperform a support vector machine and utilize features more representative of physical systems. Using informed parameters to build a reliable predictor will more accurately characterize a manufacturing facility's energy savings opportunities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

A comparison of machine learning methods to classify radioactive elements using prompt-gamma-ray neutron activation data

The detection of illicit radiological materials is critical to establishing a robust second line of defence in nuclear security. Neutron-capture prompt-gamma activation analysis (PGAA) can be used to detect multiple radioactive materials across the entire Periodic Table. However, long detection times and a high rate of false positives pose a significant hindrance in the deployment of PGAA-based systems to identify the presence of illicit substances in nuclear forensics. In the present work, six different machine-learning algorithms were developed to classify radioactive elements based on the PGAA energy spectra. The model performance was evaluated using standard classification metrics and trend curves with an emphasis on comparing the effectiveness of algorithms that are best suited for classifying imbalanced datasets. We analyse the classification performance based on Precision, Recall, F1-score, Specificity, Confusion matrix, ROC-AUC curves, and Geometric Mean Score (GMS) measures. The tree-based algorithms (Decision Trees, Random Forest and AdaBoost) have consistently outperformed Support Vector Machine and K-Nearest Neighbours. Based on the results presented, AdaBoost is the preferred classifier to analyse data containing PGAA spectral information due to the high recall and minimal false negatives reported in the minority class.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Localized keyhole pore prediction during laser powder bed fusion via multimodal process monitoring and X-ray radiography

Systematic fault detection and control during laser powder bed fusion (L-PBF) has been a long-standing objective for system manufacturers and researchers in the additive manufacturing (AM) industry. This manuscript investigates a data fusion approach for detection of keyhole porosity formation during laser irradiation of Ti-6Al-4V substrates by concurrent recording of thermally induced optical emission measured using both off-axis and coaxial photodiode sensors, and acoustic emission. Subsurface defect formation was monitored via high-speed synchrotron X-ray imaging at 20,000 frames per second, enabling temporal registration of keyhole pore formation events to the monitoring signals at a resolution of 50 µs. We developed data fusion machine learning (ML) models for localized prediction of keyhole pore formation at various time scales ranging from 0.5 ms to 2 ms. The signal segments were featurized using two independent approaches: (1) power spectral density (PSD) and (2) highly comparative time series analysis (HCTSA) framework. The extracted features from different sensor modalities were fused together to construct a multimodal feature space and sequential feature selection was used to determine the most informative features for training the ML models. The predictive performance was evaluated for three classifying algorithms: Support Vector Machine (SVM), K-Nearest Neighbor (KNN), and Gaussian Naive Bayes (GNB). As a result, pore formation events were predicted with up to 0.95 F1-score, 1.0 recall and 0.94 accuracy. The most heavily weighted features indicate that model performance is chiefly governed by the acoustic monitoring signal, with a secondary contribution from the optical emission sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A review on recent machine learning applications for imaging mass spectrometry studies

Imaging mass spectrometry (IMS) is a powerful analytical technique widely used in biology, chemistry, and materials science fields that continue to expand. IMS provides a qualitative compositional analysis and spatial mapping with high chemical specificity. The spatial mapping information can be 2D or 3D depending on the analysis technique employed. Due to the combination of complex mass spectra coupled with spatial information, large high-dimensional datasets (hyperspectral) are often produced. Therefore, the use of automated computational methods for an exploratory analysis is highly beneficial. The fast-paced development of artificial intelligence (AI) and machine learning (ML) tools has received significant attention in recent years. These tools, in principle, can enable the unification of data collection and analysis into a single pipeline to make sampling and analysis decisions on the go. There are various ML approaches that have been applied to IMS data over the last decade. Here, in this review, we discuss recent examples of the common unsupervised (principal component analysis, non-negative matrix factorization, k-means clustering, uniform manifold approximation and projection), supervised (random forest, logistic regression, XGboost, support vector machine), and other methods applied to various IMS datasets in the past five years. The information from this review will be useful for specialists from both IMS and ML fields since it summarizes current and representative studies of computational ML-based exploratory methods for IMS.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

A Deep Neural Network for Accurate and Robust Prediction of the Glass Transition Temperature of Polyhydroxyalkanoate Homo- and Copolymers

The purpose of this study was to develop a data-driven machine learning model to predict the performance properties of polyhydroxyalkanoates (PHAs), a group of biosourced polyesters featuring excellent performance, to guide future design and synthesis experiments. A deep neural network (DNN) machine learning model was built for predicting the glass transition temperature, Tg, of PHA homo- and copolymers. Molecular fingerprints were used to capture the structural and atomic information of PHA monomers. The other input variables included the molecular weight, the polydispersity index, and the percentage of each monomer in the homo- and copolymers. The results indicate that the DNN model achieves high accuracy in estimation of the glass transition temperature of PHAs. In addition, the symmetry of the DNN model is ensured by incorporating symmetry data in the training process. The DNN model achieved better performance than the support vector machine (SVD), a nonlinear ML model and least absolute shrinkage and selection operator (LASSO), a sparse linear regression model. The relative importance of factors affecting the DNN model prediction were analyzed. Sensitivity of the DNN model, including strategies to deal with missing data, were also investigated. Compared with commonly used machine learning models incorporating quantitative structure–property (QSPR) relationships, it does not require an explicit descriptor selection step but shows a comparable performance. The machine learning model framework can be readily extended to predict other properties.

quantitative structure–property relationship (QSPR↗
DOE OSTI2022

A Machine Learning Method for the Forensics Attribution of Separated Plutonium

Plutonium (Pu) source attribution would be a powerful tool to support nuclear nonproliferation efforts. This capability to find the source of a Pu sample would act as a deterrent to smuggling efforts, and also help regulatory agencies verify declared nuclear activities. Work at Texas A&M University yielded a nuclear forensics methodology, which is capable of determining separated Pu’s reactor of origin, fuel burnup, and the time since irradiation (TSI)—three parameters of interest. The methodology used a set of ten intra-element isotopic ratios found in separated Pu, which was compared to a library of isotopic ratio values produced using neutronics simulations for reactors of interest. By calculating the probability that unknown Pu sample’s isotopic ratio set matched a set in the library, the methodology could predict the three parameters of interest of the sample. One shortcoming of this methodology was an inability to correctly attribute spoofed Pu, where Pu sourced from two different reactors or two different fuel burnup levels are mixed. A new methodology to rectify this vulnerability using machine learning (ML) technique is developed, instead of the maximum likelihood calculation previously used and the results are satisfactory. The ML approach leverages the existing simulated data for training the algorithm, but use them efficiently by only using intra-element isotope ratios that contribute to the attribution one of the three parameters at a time. Previously, all isotope ratios were used to attribute all three parameters together. The new methodology attributes the Pu parameters in three steps, one for each parameter, rather than resolving all of the three parameters simultaneously like the previous maximum likelihood approach. First, a support vector machine classifier with a set of seven isotopic ratios finds the reactor of origin and a set of regression models trained using gaussian process predicts the burnup with a different set of seven isotopes. Finally, TSI is calculated analytically using decay equations. Thus far, the new methodology is capable of attributing pure Pu samples and has been validated using experimental data. The next step will to be augment the classifier training data set with spoofed Pu data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗