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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Improved machine learning algorithm for predicting ground state properties

Finding the ground state of a quantum many-body system is a fundamental problem in quantum physics. In this work, we give a classical machine learning (ML) algorithm for predicting ground state properties with an inductive bias encoding geometric locality. The proposed ML model can efficiently predict ground state properties of an n-qubit gapped local Hamiltonian after learning from only $\mathcal{O}$(log(n)) data about other Hamiltonians in the same quantum phase of matter. This improves substantially upon previous results that require $\mathcal{O}$(n c ) data for a large constant c. Furthermore, the training and prediction time of the proposed ML model scale as $\mathcal{O}$(n log n) in the number of qubits n. Numerical experiments on physical systems with up to 45 qubits confirm the favorable scaling in predicting ground state properties using a small training dataset.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Machine Learning Downscaling of SoilMERGE in the United States Southern Great Plains

SoilMERGE (SMERGE) is a root-zone soil moisture (RZSM) product that covers the entire continental United States and spans 1978 to 2019. Machine learning techniques, Random Forest (RF), eXtreme Gradient Boosting (XGBoost), and Gradient Boost (GBoost) downscaled SMERGE to spatial resolutions straddling the field scale domain (100 to 3000 m). Study area was northern Oklahoma and southern Kansas. The coarse resolution of SMERGE (0.125 degree) limits this product’s utility. To validate downscaled results in situ data from four sources were used that included: United States Department of Energy Atmospheric Radiation Measurement (ARM) observatory, United States Climate Reference Network (USCRN), Soil Climate Analysis Network (SCAN), and Soil moisture Sensing Controller and oPtimal Estimator (SoilSCAPE). In addition, RZSM retrievals from NASA’s Airborne Microwave Observatory of Subcanopy and Surface (AirMOSS) campaign provided a nearly spatially continuous comparison. Three periods were examined: era 1 (2016 to 2019), era 2 (2012 to 2015), and era 3 (2003 to 2007). During eras 1 and 2, RF outperformed XGBoost and GBoost, whereas during era 3 no model dominated. Performance was better during eras 1 and 2 as opposed to the pre-L band era 3. Improvements across all eras, regions, and models realized from downscaling included an increase in correlation from 0.03 to 0.42 and a decrease in ub RMSE from -0.0005 to -0.0118 m 3 /m 3 . This study demonstrates the feasibility of SMERGE downscaling opening the prospect for the development of a long-term RZSM dataset at a more desirable field-scale resolution with the potential to support diverse hydrometeorological and agricultural applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Deducing neutron star equation of state from telescope spectra with machine-learning-derived likelihoods

The interiors of neutron stars reach densities and temperatures beyond the limits of terrestrial experiments, providing vital laboratories for probing nuclear physics. While the star's interior is not directly observable, its pressure and density determine the star's macroscopic structure which affects the spectra observed in telescopes. The relationship between the observations and the internal state is complex and partially intractable, presenting difficulties for inference. Previous work has focused on the regression from stellar spectra of parameters describing the internal state. We demonstrate a calculation of the full likelihood of the internal state parameters given observations, accomplished by replacing intractable elements with machine learning models trained on samples of simulated stars. Our machine-learning-derived likelihood allows us to perform maximum a posteriori estimation of the parameters of interest, as well as full scans. We demonstrate the technique by inferring stellar mass and radius from an individual stellar spectrum, as well as equation of state parameters from a set of spectra. Our results are more precise than pure regression models, reducing the width of the parameter residuals by 11.8% in the most realistic scenario. The neural networks will be released as a tool for fast simulation of neutron star properties and observed spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Day-Ahead Probabilistic Forecasting of Net-Load and Demand Response Potentials with High Penetration of Behind-the-Meter Solar-plus-Storage

The goal of this project is to develop advanced methods for day-ahead net-load forecasting, by leveraging the state-of-the-art machine learning techniques. The developed models produce both point and probabilistic forecasts for a variety of use cases, and are versatile to work with different types of data sets. The innovation lies in the novel design of the architectures, leveraging the most recent advances in machine learning that have not been explored in power systems, accompanied by techniques in the broader artificial intelligence fields such as fuzzy systems. This project has achieved the following accomplishments: (1) preprocessing of over 10 data sets covering varying geographical regions, time horizons, and system levels, which form a robust foundation for training and evaluating forecasting models across a wide range of realistic grid scenarios; (2) development of an interactive web app that enables exploratory analysis of load and generation data, and supports better understanding of data trends, anomalies, and correlations, facilitating model development and stakeholder engagement; (3) implementation of over 10 benchmark models for point and probabilistic forecasting, which include a mix of conventional machine learning methods and state-of-the-art deep learning approaches, providing a comprehensive baseline for performance comparison and validation of the proposed models; (4) development of a fuzzy system based gradient boosting model, tailored for small (less than 3 years) data sets, which achieves a mean absolute percentage error (MAPE) of 4% for point forecasting and a 20% improvement in average pinball loss for probabilistic forecasting; (5) development of a Transformer (a state-of-the-art deep learning architecture) based neural network model, tailored for large (3 years or more) data sets, which achieves a MAPE of 2% for point forecasting and a 20% improvement in average pinball loss for probabilistic forecasting; (6) development of a methodology for quantifying DR potential, and extensions of the previous models for multi-target forecasting of net load and DR potential, which achieve a MAPE of 10% for DR potential.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Machine Learning-Driven Conservative-to-Primitive Conversion in Hybrid Piecewise Polytropic and Tabulated Equations of State

We present a novel machine learning (ML)-based method to accelerate conservative-to-primitive inversion, focusing on hybrid piecewise polytropic and tabulated equations of state. Traditional root-finding techniques are computationally expensive, particularly for large-scale relativistic hydrodynamics simulations. To address this, we employ feedforward neural networks (NNC2PS and NNC2PL), trained in PyTorch (2.0+) and optimized for GPU inference using NVIDIA TensorRT (8.4.1), achieving significant speedups with minimal accuracy loss. The NNC2PS model achieves 𝐿 1 and 𝐿 ∞ errors of 4.54 × 10 −7 and 3.44 × 10−6, respectively, while the NNC2PL model exhibits even lower error values. TensorRT optimization with mixed-precision deployment substantially accelerates performance compared to traditional root-finding methods. Specifically, the mixed-precision TensorRT engine for NNC2PS achieves inference speeds approximately 400 times faster than a traditional single-threaded CPU implementation for a dataset size of 1,000,000 points. Ideal parallelization across an entire compute node in the Delta supercomputer (dual AMD 64-core 2.45 GHz Milan processors and 8 NVIDIA A100 GPUs with 40 GB HBM2 RAM and NVLink) predicts a 25-fold speedup for TensorRT over an optimally parallelized numerical method when processing 8 million data points. Moreover, the ML method exhibits sub-linear scaling with increasing dataset sizes. We release the scientific software developed, enabling further validation and extension of our findings. By exploiting the underlying symmetries within the equation of state, these findings highlight the potential of ML, combined with GPU optimization and model quantization, to accelerate conservative-to-primitive inversion in relativistic hydrodynamics simulations.

conservative-to-primitive conversion↗
DOE OSTI2021

Machine learned features from density of states for accurate adsorption energy prediction

Materials databases generated by high-throughput computational screening, typically using density functional theory (DFT), have become valuable resources for discovering new heterogeneous catalysts, though the computational cost associated with generating them presents a crucial roadblock. Hence there is a significant demand for developing descriptors or features, in lieu of DFT, to accurately predict catalytic properties, such as adsorption energies. Here, we demonstrate an approach to predict energies using a convolutional neural network-based machine learning model to automatically obtain key features from the electronic density of states (DOS). The model, DOSnet, is evaluated for a diverse set of adsorbates and surfaces, yielding a mean absolute error on the order of 0.1 eV. In addition, DOSnet can provide physically meaningful predictions and insights by predicting responses to external perturbations to the electronic structure without additional DFT calculations, paving the way for the accelerated discovery of materials and catalysts by exploration of the electronic space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Condition monitoring of permanent magnet AC machines for all-electric transportation systems: State of the art

The current state of the art on emerging and efficient techniques for condition monitoring of permanent magnet (PM) alternating-current (AC) machines deployed in electric vehicle (EV) applications is presented. The discussion includes the most common and specific types of faults in PM motors, such as rotor demagnetisation and stator inter-turn faults, respectively. Fault indicators, such as voltage (v s ) and current (i s ) signals and machine signatures based on motor back electromotive force (EMF) (E B ) and magnetic flux (φ), are taken into account as a measuring quantity in diagnosing motor faults. Other signatures, including thermal analysis, acoustic noise, and vibrations, are also illustrated as some of the emerging techniques in estimating the performance of EV motors while under operations. In addition, various fault modelling methods, condition monitoring techniques, and comprehensive approaches applied in diagnosing the effect of machine faults during its incipient stages are illustrated. Since most of the fault diagnostic techniques discussed here include only machine-based quantities as fault indices/indicators, the provided solutions are therefore found to be more reliable and accurate for diagnosing the motor faults. This comprehensive review study is inclusive of the existing fault diagnostic techniques, which are currently employed in industrial and commercial practices, in addition to the new methodologies proposed by the authors. All the given condition monitoring schemes therefore seem significantly vital in estimating the state of health of PM AC machines while under operation in all-electric transportation systems.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Discovering causal structure with reproducing-kernel Hilbert space ε -machines

We merge computational mechanics’ definition of causal states (predictively equivalent histories) with reproducing-kernel Hilbert space (RKHS) representation inference. The result is a widely applicable method that infers causal structure directly from observations of a system’s behaviors whether they are over discrete or continuous events or time. A structural representation—a finite- or infinite-state kernel ϵ-machine—is extracted by a reduced-dimension transform that gives an efficient representation of causal states and their topology. In this way, the system dynamics are represented by a stochastic (ordinary or partial) differential equation that acts on causal states. We introduce an algorithm to estimate the associated evolution operator. Paralleling the Fokker–Planck equation, it efficiently evolves causal-state distributions and makes predictions in the original data space via an RKHS functional mapping. We demonstrate these techniques, together with their predictive abilities, on discrete-time, discrete-value infinite Markov-order processes generated by finite-state hidden Markov models with (i) finite or (ii) uncountably infinite causal states and (iii) continuous-time, continuous-value processes generated by thermally driven chaotic flows. The method robustly estimates causal structure in the presence of varying external and measurement noise levels and for very high-dimensional data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Condition monitoring and anomaly detection in cyber-physical systems

The modern industrial environment is equipping myriads of smart manufacturing machines where the state of each device can be monitored continuously. Such monitoring can help identify possible future failures and develop a cost-effective maintenance plan. However, it is a daunting task to perform early detection with low false positives and negatives from the huge volume of collected data. This requires developing a holistic machine learning framework to address the issues in condition monitoring of high priority components and develop efficient techniques to detect anomalies that can detect and possibly localize the faulty components. This paper presents a comparative analysis of recent machine learning approaches for robust, cost-effective anomaly detection in cyber-physical systems. While detection has been extensively studied, very few researchers have analyzed the localization of the anomalies. We show that supervised learning outperforms unsupervised algorithms. For supervised cases, we achieve near-perfect accuracy of 98% (specifically for tree-based algorithms). In contrast, the best-case accuracy in the unsupervised cases was 63%—the area under the receiver operating characteristic curve (AUC) exhibits similar outcomes as an additional metric.

Marfo, William↗
DOE OSTI2021

A comparative study of machine learning models for predicting the state of reactive mixing

Mixing phenomena are important mechanisms controlling flow, species transport, and reaction processes in fluids and porous media. Accurate predictions of reactive mixing are critical for many Earth and environmental science problems such as contaminant fate and remediation, macroalgae growth, and plankton biomass evolution. Here, to investigate the evolution of mixing dynamics under different scenarios (e.g., anisotropy, fluctuating velocity fields), a finite-element-based numerical model was built to solve the fast, irreversible bimolecular reaction-diffusion equations to simulate a range of reactive-mixing scenarios. A total of 2,315 simulations were performed using different sets of model input parameters comprising various spatial scales of vortex structures in the velocity field, time-scales associated with velocity oscillations, the perturbation parameter for the vortex-based velocity, anisotropic dispersion contrast (i.e., ratio of longitudinal-to-transverse dispersion), and molecular diffusion. The outputs comprised concentration profiles of reactants and products. The inputs to and outputs from these simulations were concatenated into feature and label matrices, respectively, to train 20 different machine learning (ML) models intended to emulate system behavior. These 20 ML emulators, based on linear methods, Bayesian methods, ensemble learning methods, and multilayer perceptrons (MLPs), were trained to classify the state of mixing and predict three quantities of interest (QoIs) characterizing species production, decay (i.e., average concentration, square of average concentration), and degree of mixing (i.e., variances of species concentration). Unsurprisingly, linear classifiers and regressors failed to reproduce the QoIs; however, ensemble methods (classifiers and regressors) and the MLP model accurately classified the state of reactive mixing and the QoIs. Among ensemble methods, random forest and decision-tree-based AdaBoost faithfully predicted the QoIs. At run time, trained ML emulators produced results times faster than the finite-element simulations. Due to their low computational expense and high accuracy, ensemble and MLP models are excellent emulators for these numerical simulations and great utilities in uncertainty quantification exercises, which can require 1,000s of forward model runs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Machine learning for impurity charge-state transition levels in semiconductors from elemental properties using multi-fidelity datasets

Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these transition levels can be measured and calculated accurately, such efforts are time-consuming and more rapid prediction methods would be beneficial. Here, we significantly reduce the time typically required to predict impurity transition levels using multi-fidelity datasets and a machine learning approach employing features based on elemental properties and impurity positions. We use transition levels obtained from low-fidelity (i.e., local-density approximation or generalized gradient approximation) density functional theory (DFT) calculations, corrected using a recently proposed modified band alignment scheme, which well-approximates transition levels from high-fidelity DFT (i.e., hybrid HSE06). Further, the model fit to the large multi-fidelity database shows improved accuracy compared to the models trained on the more limited high-fidelity values. Crucially, in our approach, when using the multi-fidelity data, high-fidelity values are not required for model training, significantly reducing the computational cost required for training the model. Our machine learning model of transition levels has a root mean squared (mean absolute) error of 0.36 (0.27) eV vs high-fidelity hybrid functional values when averaged over 14 semiconductor systems from the II–VI and III–V families. As a guide for use on other systems, we assessed the model on simulated data to show the expected accuracy level as a function of bandgap for new materials of interest. Finally, we use the model to predict a complete space of impurity charge-state transition levels in all zinc blende III–V and II–VI systems.

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

Probing the state of hydrogen in δ − AlOOH at mantle conditions with machine learning potential

Hydrous and nominally anhydrous minerals are a fundamental class of solids of enormous significance to geophysics. They are the water carriers in the deep geological water cycle and impact structural, elastic, plastic, and thermodynamic properties and phase relations in Earth's forming aggregates (rocks). They play a critical role in the geochemical and geophysical processes that shape the planet. Their complexity has prevented predictive calculations of their properties, but progress in materials simulations ushered by machine-learning potentials is transforming this state of affairs. Here, we adopt a hybrid approach that combines deep learning potentials (DPs) with the strongly constrained and appropriately normed meta-generalized gradient approximation functional to simulate a prototypical hydrous system. We illustrate the success of this approach to simulate δ − AlOOH ( δ ) , a phase capable of transporting water down to near the core-mantle boundary of the Earth ( ∼ 2900 km depth and ∼ 135 GPa ) in subducting slabs. A high-throughput sampling of phase space using molecular dynamics simulations with DPs sheds light on the hydrogen-bond behavior and proton diffusion at geophysical conditions. These simulations provide a pathway for a deeper understanding of these crucial components that shape Earth's internal state. Published by the American Physical Society 2024

Luo, Chenxing (ORCID:0000000341166851)↗
DOE OSTI2021

HAIMOS Ensemble Forecasts for Intra-day and Day- Ahead GHI, DNI and Ramps

The objective of this research is to develop a hybrid physics-based/data-driven forecast model to improve direct normal and global horizontal irradiance (DNI and GHI) prediction for horizons ranging from 1 to 72 hours. Project objectives also address key gaps in state-of-the-art solar forecasting: accurate probabilistic solar forecasts and the forecasting of large irradiance ramps (ramp onset and magnitude). The proposed model ensembles Numerical Weather Prediction (NWP) forecasts, determinist physics-based algorithms, and new-generation cloud cover products (high-resolution rapid refresh satellite images and Large Eddy Simulations). The result is the Hybrid Adaptive Input Model Objective Selection (HAIMOS) ensemble model. HAIMOS blends state of the art machine learning methodologies with physics-based models for cloud cover and cloud optical depth forecasts. The technical activities followed a two-pronged strategy. First, the preprocessing of data, the selection of inputs to the nonlinear approximators, the type of approximator and objective functions, and post-processing ensembling techniques included in HAIMOS were all optimized adaptively to find the best model for a specific goal (reduce DNI/GHI forecast error, improve the prediction of ramp onset, etc.). Second, a large effort was put in improving cloud identification and the forecast of cloud cover and cloud optical depth. To this end, new-generation cloud parametrization products were developed in this work. These include improved algorithms to assist in cloud identification, cloud classification and cloud parametrization from satellite images – three key factors in the accuracy of 1 to 6-hours irradiance forecasts and prediction of ramp onset. Furthermore, we also included cloud information extracted from high resolution rapid refresh satellite images (GOES-16) and Large Eddy Simulations (LES). LES was used to model the atmosphere in detail over locations of interest and produce cloud optical depth forecasts. Once these data streams were validated, they were used as input data to the HAIMOS forecast. The model was developed using data from several climatologically distinct locations with potential for high solar penetration. In the last year of the project, we conducted a validation campaign according to the guidelines stipulated by the Topic Area 1 project as described in the FOA. This effort brings, for the first time, proven machine-learning methodologies for generating state-of-the-art solar forecasts interweaved with detailed physics-based models for cloud detection, and cloud optical depth forecasts. HAIMOS will generate accurate irradiance probabilistic forecast to assist in reducing solar generation prediction error. Globally optimized solar forecast models are more likely to impact solar energy stakeholders. The goal of this project was to increase the state-of-the-art forecast skill from their present values of 10 to 35%. At the end of the project, we achieved between 30% and 50% forecast skill across a wide range of horizons for both GHI and DNI.

14 SOLAR ENERGY↗