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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A Comparison of Machine Learning Methods to Forecast Tropospheric Ozone Levels in Delhi

Ground-level ozone is a pollutant that is harmful to urban populations, particularly in developing countries where it is present in significant quantities. It greatly increases the risk of heart and lung diseases and harms agricultural crops. This study hypothesized that, as a secondary pollutant, ground-level ozone is amenable to 24 h forecasting based on measurements of weather conditions and primary pollutants such as nitrogen oxides and volatile organic compounds. We developed software to analyze hourly records of 12 air pollutants and 5 weather variables over the course of one year in Delhi, India. To determine the best predictive model, eight machine learning algorithms were tuned, trained, tested, and compared using cross-validation with hourly data for a full year. The algorithms, ranked by R2 values, were XGBoost (0.61), Random Forest (0.61), K-Nearest Neighbor Regression (0.55), Support Vector Regression (0.48), Decision Trees (0.43), AdaBoost (0.39), and linear regression (0.39). When trained by separate seasons across five years, the predictive capabilities of all models increased, with a maximum R 2 of 0.75 during winter. Bidirectional Long Short-Term Memory was the least accurate model for annual training, but had some of the best predictions for seasonal training. Out of five air quality index categories, the XGBoost model was able to predict the correct category 24 h in advance 90% of the time when trained with full-year data. Separated by season, winter is considerably more predictable (97.3%), followed by post-monsoon (92.8%), monsoon (90.3%), and summer (88.9%). These results show the importance of training machine learning methods with season-specific data sets and comparing a large number of methods for specific applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Machine learning for continuous quantum error correction on superconducting qubits

Abstract Continuous quantum error correction has been found to have certain advantages over discrete quantum error correction, such as a reduction in hardware resources and the elimination of error mechanisms introduced by having entangling gates and ancilla qubits. We propose a machine learning algorithm for continuous quantum error correction that is based on the use of a recurrent neural network to identify bit-flip errors from continuous noisy syndrome measurements. The algorithm is designed to operate on measurement signals deviating from the ideal behavior in which the mean value corresponds to a code syndrome value and the measurement has white noise. We analyze continuous measurements taken from a superconducting architecture using three transmon qubits to identify three significant practical examples of non-ideal behavior, namely auto-correlation at temporal short lags, transient syndrome dynamics after each bit-flip, and drift in the steady-state syndrome values over the course of many experiments. Based on these real-world imperfections, we generate synthetic measurement signals from which to train the recurrent neural network, and then test its proficiency when implementing active error correction, comparing this with a traditional double threshold scheme and a discrete Bayesian classifier. The results show that our machine learning protocol is able to outperform the double threshold protocol across all tests, achieving a final state fidelity comparable to the discrete Bayesian classifier.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Controlling extrapolations of nuclear properties with feature selection

Predictions of nuclear properties far from measured data are inherently inaccurate because of uncertainties in our knowledge of nuclear forces and in our treatment of quantum many-body effects in strongly-interacting systems. While the model bias can be directly calculated when experimental data is available, only an estimate can be made in the absence of such measurements. Current approaches to compute the estimated bias quickly lose predictive power when their input variables are taken far from the training region, resulting in uncontrolled uncertainties in applications such as nucleosynthesis simulations. In this letter, we present a novel technique to identify the input variables of machine learning algorithms that can provide robust estimates of model bias. Our process is based on selecting input variables, or features, based on their probability distribution functions across the entire nuclear chart. We illustrate our approach on the problem of quantifying the model bias in nuclear binding energies calculated with Density Functional Theory (DFT). We prove that building model biases with only Z and N as features leads to highly unreliable extrapolations. Conversely, we show that proper feature selection can systematically improve theoretical predictions without increasing uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters

Abstract Obtaining microscopic structure-property relationships for grain boundaries is challenging due to their complex atomic structures. Recent efforts use machine learning to derive these relationships, but the way the atomic grain boundary structure is represented can have a significant impact on the predictions. Key steps for property prediction common to grain boundaries and other variable-sized atom clustered structures include: (1) describing the atomic structure as a feature matrix, (2) transforming the variable-sized feature matrix to a fixed length common to all structures, and (3) applying a machine learning algorithm to predict properties from the transformed matrices. We examine how these steps and different combinations of engineered features impact the accuracy of grain boundary energy predictions using a database of over 7000 grain boundaries. Additionally, we assess how different engineered features support interpretability, offering insights into the physics of the structure-property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Advances in imaging, scattering, spectroscopy, and machine learning-aided approaches for multiscale characterization of cementitious systems

Recent progress in methods used in the multiscale characterization of cementitious systems is reviewed, focusing on advances in imaging, scattering, and spectroscopy. The review includes relevant applications and developments in machine learning and other data analytics approaches to enhance characterization. Developments in imaging using light and electron microscopy as well as x-ray (i.e., from synchrotron) methods are summarized. Updates include scanning electron microscopy (SEM), transmission electron microscopy (TEM), tomography, and holography. A critical overview of spectroscopy (e.g., MAS NMR, Raman) and scattering (e.g., neutron, x-ray, synchrotron x-ray) methods is provided, and the intersection of these with imaging is developed (e.g., Raman imaging). Additionally, the paper summarizes recent developments in and implementations of state-of-the-art machine-learning algorithms and data analytics methods for automated, systematic, and/or quantitative analyses of image data sets. The review considers but is not limited to the application of these methods for investigating the hydration and microstructure development of cement phases, low-carbon-footprint cements (e.g., limestone calcined clay cements, LC3), environmental interactions (e.g., ASR) and model systems. Finally, the present work provides a critical presentation of advances in characterization methods that link together the composition and multiscale structure of cementitious materials.

42 ENGINEERING↗
DOE OSTI2024

A high-throughput workflow to analyze sequence-conformation relationships and explore hydrophobic patterning in disordered peptoids

Understanding how a macromolecule’s primary sequence governs its conformational landscape is crucial for elucidating its function, yet these design principles are still emerging for macromolecules with intrinsic disorder. Herein, we introduce a high-throughput workflow that implements a practical colorimetric conformational assay, introduces a semi-automated sequencing protocol using matrix-assisted laser desorption/ionization and tandem mass spectrometry (MALDI-MS/MS), and develops a generalizable sequence-structure algorithm. Using a model system of 20mer peptidomimetics containing polar glycine and hydrophobic N-butylglycine residues, we identified nine classifications of conformational disorder and isolated 122 unique sequences across varied compositions and conformations. Conformational distributions of three compositionally identical library sequences were corroborated through atomistic simulations and ion mobility spectrometry coupled with liquid chromatography. A data-driven strategy was developed using existing sequence variables and data-derived “motifs” to inform a machine-learning algorithm toward conformation prediction. Here, this multifaceted approach enhances our understanding of sequence-conformation relationships and offers a powerful tool for accelerating the discovery of materials with conformational control.

data-driven analysis↗
DOE OSTI2023

Exploring the dependence of gas cooling and heating functions on the incident radiation field with machine learning

ABSTRACT Gas cooling and heating functions play a crucial role in galaxy formation. But, it is computationally expensive to exactly compute these functions in the presence of an incident radiation field. These computations can be greatly sped up by using interpolation tables of pre-computed values, at the expense of making significant and sometimes even unjustified approximations. Here, we explore the capacity of machine learning to approximate cooling and heating functions with a generalized radiation field. Specifically, we use the machine learning algorithm XGBoost to predict cooling and heating functions calculated with the photoionization code cloudy at fixed metallicity, using different combinations of photoionization rates as features. We perform a constrained quadratic fit in metallicity to enable a fair comparison with traditional interpolation methods at arbitrary metallicity. We consider the relative importance of various photoionization rates through both a principal component analysis (PCA) and calculation of SHapley Additive exPlanation (shap) values for our XGBoost models. We use feature importance information to select different subsets of rates to use in model training. Our XGBoost models outperform a traditional interpolation approach at each fixed metallicity, regardless of feature selection. At arbitrary metallicity, we are able to reduce the frequency of the largest cooling and heating function errors compared to an interpolation table. We find that the primary bottleneck to increasing accuracy lies in accurately capturing the metallicity dependence. This study demonstrates the potential of machine learning methods such as XGBoost to capture the non-linear behaviour of cooling and heating functions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Explosion Discrimination Using Seismic Gradiometry and Spectral Filtering of Data

Here, we present a new method to discriminate between earthquakes and buried explosions using observed seismic data. The method is different from previous seismic discrimination algorithms in two main ways. First, we use seismic spatial gradients, as well as the wave attributes estimated from them (referred to as gradiometric attributes), rather than the conventional three-component seismograms recorded on a distributed array. The primary advantage of this is that a gradiometer is only a fraction of a wavelength in aperture compared with a conventional seismic array or network. Second, we use the gradiometric attributes as input data into a machine learning algorithm. The resulting discrimination algorithm uses the norms of truncated principal components obtained from the gradiometric data to distinguish the two classes of seismic events. Using high-fidelity synthetic data, we show that the data and gradiometric attributes recorded by a single seismic gradiometer performs as well as a conventional distributed array at the event type discrimination task.

58 GEOSCIENCES↗
DOE OSTI2021

Improving the Accuracy of Clustering Electric Utility Net Load Data using Dynamic Time Warping

Identifying patterns in electric utility net load data in a time-series format is very useful in preparing the operation for next day. Machine learning algorithms have been used in other domains and those concepts are applied in this paper on real-world net load measurement data. Clustering is the practice of grouping data with similar characteristics as determined by the distance measure. The K-means clustering algorithm is utilized here with actual electric utility data. The paper uses the standard distance measure, Euclidean distance (ED), and compares its performance against the dynamic time warping (DTW) measure. An actual case study with real data is presented, and DTW distance measure-based method observed to result better accuracy compared to the ED based method for substation net load measurements predominantly with residential customers.

clustering↗
DOE OSTI2022

Shipping regulations lead to large reduction in cloud perturbations

Global shipping accounts for 13% of global emissions of SO2, which, once oxidized to sulfate aerosol, acts to cool the planet both directly by scattering sunlight and indirectly by increasing the albedo of clouds. This cooling due to sulfate aerosol offsets some of the warming effect of greenhouse gasses and is the largest uncertainty in determining the change in the Earth’s radiative balance by human activity. Ship tracks—the visible manifestation of the indirect of effect of ship emissions on clouds as quasi-linear features—have long provided an opportunity to quantify these effects. However, they have been arduous to catalog and typically studied only in particular regions for short periods of time. Using a machine-learning algorithm to automate their detection we catalog more than 1 million ship tracks to provide a global climatology. We use this to investigate the effect of stringent fuel regulations introduced by the International Maritime Organization in 2020 on their global prevalence since then, while accounting for the disruption in global commerce caused by COVID-19. We find a marked, but clearly nonlinear, decline in ship tracks globally: An 80% reduction in SO x emissions causes only a 25% reduction in the number of tracks detected.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Star–Galaxy Image Separation with Computationally Efficient Gaussian Process Classification

Abstract We introduce a novel method for discerning optical telescope images of stars from those of galaxies using Gaussian processes (GPs). Although applications of GPs often struggle in high-dimensional data modalities such as optical image classification, we show that a low-dimensional embedding of images into a metric space defined by the principal components of the data suffices to produce high-quality predictions from real large-scale survey data. We develop a novel method of GP classification hyperparameter training that scales approximately linearly in the number of image observations, which allows for application of GP models to large-size Hyper Suprime-Cam Subaru Strategic Program data. In our experiments, we evaluate the performance of a principal component analysis embedded GP predictive model against other machine-learning algorithms, including a convolutional neural network and an image photometric morphology discriminator. Our analysis shows that our methods compare favorably with current methods in optical image classification while producing posterior distributions from the GP regression that can be used to quantify object classification uncertainty. We further describe how classification uncertainty can be used to efficiently parse large-scale survey imaging data to produce high-confidence object catalogs.

79 ASTRONOMY AND ASTROPHYSICS↗
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 OSTI2024

Constituent Data Replacement Tool

The purpose of this tool is to estimate key parameters that may be missing in public wastewater composition datasets. The tool can be applied to develop complete treatment and critical mineral extraction profiles for leachate, produced water and other aqueous waste streams. The tool applies machine learning algorithms to replace missing data in a user’s water data set that are adjusted based on user preferences for options including algorithm type, number of features, and classification variables. The tool can use the user’s data alone or combine user data with the NEWTS USGS Produced Water Database for more robust training. This research was funded by the U.S. Department of Energy’s Office Fossil Energy and Carbon Management (FECM) through National Energy Technology Laboratory’s ongoing research under the Water Management for Power System Field Work Proposal, DE-FECM 1022428 and Critical Minerals Field Work Proposal, DE-FECM 1022420.

Aqueous Chemistry↗
DOE OSTI2020

Machine Learning-Based PV Reserve Determination Strategy for Frequency Control on the WECC System: Preprint

Frequency control from Photovoltaic (PV) plants has great potential to address the frequency response challenge of the power system with high renewable penetration. However, using model-based approaches to determine the optimal PV headroom reserve requires significant online computation and is intractable for an interconnection level system. This paper proposes a machine learning based strategy, that is suitable for real-time operation, to determine the optimal PV reserve for frequency control. The proposed machine learning algorithm is trained and tested on 1,987 offline simulations of a 60% renewable penetration Western Electricity Coordinating Council (WECC) system. Furthermore, the proposed reserve determination strategy is applied on a realistic one-day operation profile of the WECC system and demonstrates over 40% PV headroom saving compared to a conservative approach. It is evident that the proposed strategy can efficiently and effectively determine the optimal PV frequency control reserve for realistic interconnection systems.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2020

Machine learning and ligand binding predictions: A review of data, methods, and obstacles

We report that computational predictions of ligand binding is a difficult problem, with more accurate methods being extremely computationally expensive. The use of machine learning for drug binding predictions could possibly leverage the use of biomedical big data in exchange for time-intensive simulations. This paper reviews current trends in the use of machine learning for drug binding predictions, data sources to develop machine learning algorithms, and potential problems that may lead to overfitting and ungeneralizable models. A few popular datasets that can be used to develop virtual high-throughput screening models are characterized using spatial statistics to quantify potential biases. We can see from evaluating some common benchmarks that good performance correlates with models with high-predicted bias scores and models with low bias scores do not have much predictive power. A better understanding of the limits of available data sources and how to fix them will lead to more generalizable models that will lead to novel drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Anomaly Detection and Mitigation for Dynamic Frequency Regulation in Hydropower-Battery Systems

Hydropower operators and energy storage providers are increasingly interested in participating in frequency regulation services, driven by the incentives offered by independent system operators, such as the PJM Interconnection. This transition, however, unfolds against the backdrop of a modernizing and rapidly digitizing power grid, exposing the integrated legacy infrastructure to a multitude of cybersecurity threats. This work presents an approach for developing an anomaly detection and mitigation system to address cybersecurity challenges during the participation of a hydropower-integrated battery energy storage system (BESS) in a frequency regulation market. The applied anomaly detector utilizes machine learning algorithms to provide detailed classification of cyber-physical events. Later, the applied mitigation system triggers predefined corrective actions to minimize the impact of data integrity attacks on the regulation market and system stability. We evaluated the proposed approach on a hydropower-integrated BESS topology, specifically analyzing the slow regulation signal (Reg A) coming from the PJM market. Our simulation results demonstrate that the proposed approach performs well in detecting data integrity attacks within the allocated time frame and also minimizes the system's transient instability during the participation of hydropower and BESS in the regulation market.

battery energy storage system↗
DOE OSTI2020

Preliminary Target Selection for the DESI Quasar (QSO) Sample

The DESI survey will measure large-scale structure using quasars as direct tracers of dark matter in the redshift range 0.9 < z < 2.1 and using quasar Lyα forests at z > 2.1. In this work, we present two methods to select candidate quasars for DESI based on imaging in three optical (g, r, z) and two infrared (W1, W2) bands. The first method uses traditional color cuts and the second utilizes a machine-learning algorithm.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Predicting the proximity to macroscopic failure using local strain populations from dynamic in situ X-ray tomography triaxial compression experiments on rocks

Predicting the proximity of large-scale dynamic failure is a critical concern in the engineering and geophysical sciences. Here we use evolving contractive, dilatational, and shear strain deformation preceding failure in dynamic X-ray tomography experiments to examine which strain components best predict the proximity to failure. We develop machine learning models to predict the proximity to failure using time series of three-dimensional local incremental strain tensor fields acquired in rock deformation experiments under stress conditions of the upper crust. Three-dimensional scans acquired in situ throughout triaxial compression experiments provide a distribution of density contrasts from which we estimate the three-dimensional incremental strain that accumulates between each scan acquisition. Training machine learning models on multiple experiments of six rock types provides suites of feature importance that indicate the predictive power of each feature. Comparing the average importance of groups of features that include information about each strain component quantifies the ability of the contractive, dilatational and shear strain to predict the proximity of macroscopic failure. A total of 24 models of four machine learning algorithms with six rock types indicate that 1) the dilatational strain provides the best predictive power of the strain components, and 2) the intermediate values (25th-75th percentile) of the strain population provide the best predictive power of the statistics of the strain populations. In addition, the success of the predictions of models trained on one rock type and tested on other rock types quantifies the similarities and differences of the precursory strain accumulation process in the six rock types. These similarities suggest the potential existence of a unified theory of brittle rock deformation for a range of rock types.

58 GEOSCIENCES↗