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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The primary goals of this project are identifying hidden geothermal resources in the USA and designing profitable enhanced geothermal systems (EGS). Many non-obvious processes and parameters could characterize geothermal resources and could control the ultimate energy potential of geothermal fields. Diverse datasets (e.g., geology, geochemistry, geophysics, satellite, airborne geophysics) are available to help characterize geothermal resources, but this data is sparse and multi-scale. This has hindered attempts to leverage the datasets for geothermal exploration and profitable EGS design. Recent advancements in machine learning (ML) give promise to overcome these issues. Modern ML methods and tools can (1) analyze large datasets, (2) assimilate model ensembles that include a multitude of inputs and outputs, (3) process sparse datasets, (4) perform transfer learning between sites with different data quality, (5) extract hidden geothermal signatures from field and simulation data, (6) label geothermal resources and processes, (7) identify high-value data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies. In this work, we implement ML-based geothermal exploration and an enhanced geothermal systems (EGS) design tool to achieve the above goals. Our exploration tool is GeoThermalCloud (GTC) EGS design tool is GeoDT-ML. GTC (github.com/SmartTensors/GeoThermalCloud.jl) utilizes a LANL unsupervised ML platform called SmartTensors (https://tensors.lanl.gov/) to automate data analyses and interpretations by extracting hidden signatures to identify geothermal prospects. It enables the identification of critical measurements needed to identify geothermal resource signatures. GeoDT-ML (github.com/SmartTensors/GeoThermalCloud.jl/tree/master/) adds coupling to GeoDT (https://github.com/GeoDesignTool/GeoDT.git) for stochastic EGS design optimization and performance prediction. GeoDT-ML leverages recent advances in deep learning and high-performance computing. Contributors to this effort include LANL, PNNL, Google, Stanford, and Julia Computing.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

3DBFSVBF (3D BatFinder Smart Video BioFilter and Multi-class BatFinder Smart Video BioFilter) [SWR-22-88]

Bats are notoriously difficult to study, therefore, identifying specific behavioral trends and the precise environmental conditions at the time of collision requires a monitoring solution that can reliably collect relevant data. To date, thermal infrared video surveillance has been extensively applied to study bats and has proven to be a powerful yet cumbersome tool. Current analytical approaches are time consuming because data processing data has not been fully automated. In the past, steps have been taken to record avian and bat activity in conjunction with complicated image processing techniques that separate species from other moving objects within the field of view (i.e. clouds and portions of the wind turbine). Once the videos are collected, the post-processing does not allow real time monitoring and identification, leading to a delay in both studying the behavior of these species and determining the effectiveness of any impact reduction strategy being studied. Moreover, object identification capability is lacking, thus limiting the usefulness of video data. To resolve these issues, we are using open source 3D computer vision and machine learning techniques allowing for automatic detection of objects in real-time with the ability to correlate these objects with environmental variables and recording the flight paths of each object. The machine learning has been trained on 3D data and allows for automated real-time data collection, identification and tracking, thereby eliminating the need for long and tedious post-analysis processing of the videos. This machine learning model is an added feature to the previous BatFinder Smart Video BioFilter and increases the accuracy of that systems classification by increasing the accuracy of identifying bats (90% accuracy) and insects (69% accuracy) to a 97% accuracy. There are two object classifier machine learning models, Binary and multi-classification. Binary object classifier labeled BatFinder_Smart_Video_BioFilter.h5 distinguishes between biological objects and non-biological objects. The main goal of this object classifier is to ignore the turbine blades while detecting biological object flying withing the rotor swept area of the turbine. Non-biological objects have a probability of 0 and biological objects have a probability of 1. Multi-classifier labeled Multiclass_BatFinder_Smart_Video_BioFilter.h5 distinguishes between bats, birds, insects and non-biological.

Yarbrough, John↗
DOE OSTI2023

Machine Learning Travel Time emulator

This notebook makes seismic phase travel time predictions using machine learning. There are 3 different machine learning models corresponding to the three regimes: local, regional, and teleseismic. After reading in the test data and splitting into the 3 regimes, we use precomputed scalers to scale the input features used to make the travel time predictions. We then load the machine learning models and use them to predict travel times for test data.

Anderson, Gemma↗
DOE OSTI2023

Coupling multi-fidelity xRAGE with machine learning for graded inner shell design optimization in double shell capsules

Bayesian optimization has shown promise for the design optimization of inertial confinement fusion targets. Specifically, in Vazirani et al. [Phys. Plasmas 28 , 122709 (2021)], optimal designs for double shell capsules with graded inner shells were identified using one-dimensional xRAGE simulation yield calculations. While the machine learning models were able to accurately learn and predict one-dimensional simulation target performance, using simulations with higher fidelity would improve design optimization and better match with the expected experimental performance. However, higher fidelity physics modeling, i.e., two-dimensional xRAGE simulations, requires significantly larger computational time/cost, usually at least an order of magnitude, in comparison with one-dimensional simulations. This study presents a multi-fidelity Bayesian optimization, in which the machine learning model leverages low-fidelity (one-dimensional xRAGE) and high-fidelity (two-dimensional xRAGE) simulations to more accurately predict “pre-shot” target performance with respect to the expected experimental performance. By building a multi-fidelity Bayesian optimization framework coupled with xRAGE, the low-fidelity and high-fidelity simulations are able to inform one another, such that we have: (1) improved physics modeling in comparison with using low-fidelity simulations alone, (2) reduced computational time/cost in comparison with using high-fidelity simulations alone, and (3) more confidence in the expected performance of optimized targets during real-world experiments. In the future, we plan to use this robust multi-fidelity Bayesian optimization methodology to expedite the design of graded inner shells further and eventually full capsules as a part of the current double shell campaign at the National Ignition Facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Rapid, antibiotic incubation-free determination of tuberculosis drug resistance using machine learning and Raman spectroscopy

Tuberculosis (TB) is the world’s deadliest infectious disease, with over 1.5 million deaths and 10 million new cases reported anually. The causative organism Mycobacterium tuberculosis (Mtb) can take nearly 40 d to culture, a required step to determine the pathogen’s antibiotic susceptibility. Both rapid identification and rapid antibiotic susceptibility testing of Mtb are essential for effective patient treatment and combating antimicrobial resistance. Here, we demonstrate a rapid, culture-free, and antibiotic incubation-free drug susceptibility test for TB using Raman spectroscopy and machine learning. We collect few-to-single-cell Raman spectra from over 25,000 cells of the Mtb complex strain Bacillus Calmette-Guérin (BCG) resistant to one of the four mainstay anti-TB drugs, isoniazid, rifampicin, moxifloxacin, and amikacin, as well as a pan-susceptible wildtype strain. By training a neural network on this data, we classify the antibiotic resistance profile of each strain, both on dried samples and on patient sputum samples. On dried samples, we achieve >98% resistant versus susceptible classification accuracy across all five BCG strains. In patient sputum samples, we achieve ~79% average classification accuracy. We develop a feature recognition algorithm in order to verify that our machine learning model is using biologically relevant spectral features to assess the resistance profiles of our mycobacterial strains. Finally, we demonstrate how this approach can be deployed in resource-limited settings by developing a low-cost, portable Raman microscope that costs <$5,000. We show how this instrument and our machine learning model enable combined microscopy and spectroscopy for accurate few-to-single-cell drug susceptibility testing of BCG.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

The data-driven future of high-energy-density physics

High-energy-density physics is the field of physics concerned with studying matter at extremely high temperatures and densities. Such conditions produce highly nonlinear plasmas, in which several phenomena that can normally be treated independently of one another become strongly coupled. The study of these plasmas is important for our understanding of astrophysics, nuclear fusion and fundamental physics—however, the nonlinearities and strong couplings present in these extreme physical systems makes them very difficult to understand theoretically or to optimize experimentally. Here we argue that machine learning models and data-driven methods are in the process of reshaping our exploration of these extreme systems that have hitherto proved far too nonlinear for human researchers. Furthermore, from a fundamental perspective, our understanding can be improved by the way in which machine learning models can rapidly discover complex interactions in large datasets. From a practical point of view, the newest generation of extreme physics facilities can perform experiments multiple times a second (as opposed to approximately daily), thus moving away from human-based control towards automatic control based on real-time interpretation of diagnostic data and updates of the physics model. To make the most of these emerging opportunities, we suggest proposals for the community in terms of research design, training, best practice and support for synthetic diagnostics and data analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

High-fidelity model-driven deception platform for cyber-physical systems

A system is described for protecting a cyber-physical system against a potential attacker of the cyber-physical system. The system includes at least one processor configured to: collect historical information about the cyber-physical system, and train, based on the historical information, a machine-learned model to predict future conditions of at least a portion of the cyber-physical system. Responsive to detecting an input signal to the cyber-physical system, the system is configured to output an alert to the cyber-physical system indicative of a potential attacker, and respond to the input signal by simulating, based on the future conditions predicted by the machine-learned model, functionality and communications of the at least a portion of the cyber-physical system.

Edgar, Thomas W.↗
DOE OSTI2025

The northeast materials database for magnetic materials

The discovery of magnetic materials with high operating temperature ranges and optimized performance is essential for advanced applications. Current data-driven approaches are limited by the lack of accurate, comprehensive, and feature-rich databases. This study aims to address this challenge by using Large Language Models (LLMs) to create a comprehensive, experiment-based, magnetic materials database named the Northeast Materials Database (NEMAD), which consists of 67,573 magnetic materials entries (www.nemad.org). The database incorporates chemical composition, magnetic phase transition temperatures, structural details, and magnetic properties. Enabled by NEMAD, we trained machine learning models to classify materials and predict transition temperatures. Our classification model achieved an accuracy of 90% in categorizing materials as ferromagnetic (FM), antiferromagnetic (AFM), and non-magnetic (NM). The regression models predict Curie (Néel) temperature with a coefficient of determination (R 2 ) of 0.87 (0.83) and a mean absolute error (MAE) of 56K (38K). These models identified 25 (13) FM (AFM) candidates with a predicted Curie (Néel) temperature above 500K (100K) from the Materials Project. This work shows the feasibility of combining LLMs for automated data extraction and machine learning models to accelerate the discovery of magnetic materials.

Ferromagnetism↗
DOE OSTI2024

Alice

SAND2025-00233O Alice is a PyTorch optimizer that helps improve the performance of machine learning models. It focuses on optimizing the process of training these models by using a special technique called the curvature of expectation. This technique allows Alice to make better decisions during the training process, leading to more accurate predictions. By using Alice, researchers and developers can potentially achieve better results and speed up the optimization of machine learning models. It's like having a smarter assistant that helps you train your models more effectively. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Duersch, Jed↗
DOE OSTI2022

DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for different levels of QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training an ML potential has remained computationally challenging due to their high cost. In this work, we demonstrate that this issue can be largely alleviated with Deep Kohn–Sham (DeePKS), an ML-based DFT model. DeePKS employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT model. Upon training, DeePKS offers closely matched energies and forces compared with high-level QM method, but the number of training data required is orders of magnitude less than that required for training a reliable ML potential. As such, DeePKS can serve as a bridge between expensive QM models and ML potentials: one can generate a decent amount of high-accuracy QM data to train a DeePKS model and then use the DeePKS model to label a much larger amount of configurations to train an ML potential. Further, this scheme for periodic systems is implemented in a DFT package ABACUS, which is open source and ready for use in various applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Predicting wind farm operations with machine learning and the P2D‐RANS model: A case study for an AWAKEN site

Abstract The power performance and the wind velocity field of an onshore wind farm are predicted with machine learning models and the pseudo‐2D RANS model, then assessed against SCADA data. The wind farm under investigation is one of the sites involved with the American WAKE experimeNt (AWAKEN). The performed simulations enable predictions of the power capture at the farm and turbine levels while providing insights into the effects on power capture associated with wake interactions that operating upstream turbines induce, as well as the variability caused by atmospheric stability. The machine learning models show improved accuracy compared to the pseudo‐2D RANS model in the predictions of turbine power capture and farm power capture with roughly half the normalized error. The machine learning models also entail lower computational costs upon training. Further, the machine learning models provide predictions of the wind turbulence intensity at the turbine level for different wind and atmospheric conditions with very good accuracy, which is difficult to achieve through RANS modeling. Additionally, farm‐to‐farm interactions are noted, with adverse impacts on power predictions from both models.

17 WIND ENERGY↗
DOE OSTI2023

Automatic identification of edge localized modes in the DIII-D tokamak

Fusion power production in tokamaks uses discharge configurations that risk producing strong type I edge localized modes. The largest of these modes will likely increase impurities in the plasma and potentially damage plasma facing components, such as the protective heat and particle divertor. Machine learning-based prediction and control may provide for the automatic detection and mitigation of these damaging modes before they grow too large to suppress. To that end, large labeled datasets are required for the supervised training of machine learning models. We present an algorithm that achieves 97.7% precision when automatically labeling edge localized modes in the large DIII-D tokamak discharge database. The algorithm has no user controlled parameters and is largely robust to tokamak and plasma configuration changes. This automatically labeled database of events can subsequently feed future training of machine learning models aimed at autonomous edge localized mode control and suppression.

O’Shea, Finn H. (ORCID:0000000323987381)↗
DOE OSTI2023

A bacterial sensor taxonomy across earth ecosystems for machine learning applications

Microbial communities have evolved to colonize all ecosystems of the planet, from the deep sea to the human gut. Microbes survive by sensing, responding, and adapting to immediate environmental cues. This process is driven by signal transduction proteins such as histidine kinases, which use their sensing domains to bind or otherwise detect environmental cues and “transduce” signals to adjust internal processes. We hypothesized that an ecosystem’s unique stimuli leave a sensor “fingerprint,” able to identify and shed insight on ecosystem conditions. To test this, we collected 20,712 publicly available metagenomes from Host-associated, Environmental, and Engineered ecosystems across the globe. We extracted and clustered the collection’s nearly 18M unique sensory domains into 113,712 similar groupings with MMseqs2. We built gradient-boosted decision tree machine learning models and found we could classify the ecosystem type (accuracy: 87%) and predict the levels of different physical parameters (R2 score: 83%) using the sensor cluster abundance as features. Feature importance enables identification of the most predictive sensors to differentiate between ecosystems which can lead to mechanistic interpretations if the sensor domains are well annotated. To demonstrate this, a machine learning model was trained to predict patient’s disease state and used to identify domains related to oxygen sensing present in a healthy gut but missing in patients with abnormal conditions. Moreover, since 98.7% of identified sensor domains are uncharacterized, importance ranking can be used to prioritize sensors to determine what ecosystem function they may be sensing. Furthermore, these new predictive sensors can function as targets for novel sensor engineering with applications in biotechnology, ecosystem maintenance, and medicine.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Explainable Machine Learning for Functional Data

Black-box machine learning models are recognized as useful tools for prediction applications, but the algorithmic complexity of some models causes interpretation challenges. Explainability methods have been proposed to provide insight into these models, but there is little research focused on supervised modeling with functional data inputs. We argue that, especially in applications of high consequence, it is important to explicitly model the functional dependence in a black-box analysis to not obscure or misrepresent patterns in explanations. As such, we propose the V ariable importance E xplainable E lastic S hape A nalysis (VEESA) pipeline for training supervised machine learning models with functional inputs. The pipeline is an analysis process that includes the data preprocessing, modeling, and post-hoc explanations. The preprocessing is done using elastic functional principal components analysis, which accounts for vertical and horizontal variability in functional data and, ultimately, allows for explanations in the original data space that identify the important functional variability without bias due to correlated variables. Here, we demonstrate the pipeline on two high-consequence applications: explosives classification for national security and inkjet printer identification in forensic science. The applications exhibit the VEESA pipeline’s ability to provide an understanding of the characteristics of the functional data useful for prediction. Code for implementing the pipeline is available in the veesa R package (and supplemental python code).

Elastic Shape Analysis↗
DOE OSTI2023

Gamma-ray Spectrum Explanations (GRSE) v0.1

This code repository provides tools for producing various types of machine learning model explanations trained on gamma-ray spectra. It includes implementations of saliency mapping, Grad-CAM, LIME, and Kernel SHAP, including improvements and clarifications to some of the approaches that are specific to their use with gamma-ray spectral data. These tools are in support of the manuscript M.S. Bandstra et al., "Explaining machine-learning models for gamma-ray detection and identification," under review at PLOS ONE.

Bandstra, Mark↗
DOE OSTI2024

Incorrect computation of Madden-Julian oscillation prediction skill

The Madden–Julian oscillation (MJO) is a major tropical weather system and one of the largest sources of predictability for subseasonal-to-seasonal weather forecasts. Skillful prediction of the MJO has been a highly active area of research due to its large socio-economic impacts. Silini et al., herein S21, developed a machine learning model to predict the MJO, which they claimed to have an MJO prediction skill of 26–27 days over all seasons and 45 days for December–February (DJF) winter. If true, this would make the skill of their model competitive with that of the state-of-the-art dynamical MJO prediction systems at 20–35 days. However, here we show that the MJO prediction was calculated incorrectly in S21, which spuriously increased the performance of their model. Correctly computed skill of their model was substantially lower than that reported in S21; the skill for all seasons drops to 11–12 days and the skill for forecasts initialized during DJF drops to 15 days. Our findings clarify that the S21 machine learning model is not competitive with state-of-the-art numerical weather prediction models in predicting the MJO.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A comparison of machine learning surrogate models of street-scale flooding in Norfolk, Virginia

Low-lying coastal cities, exemplified by Norfolk, Virginia, face the challenge of street flooding caused by rainfall and tides, which strain transportation and sewer systems and can lead to personal and property damage. While high-fidelity, physics-based simulations provide accurate predictions of urban pluvial flooding, their computational complexity renders them unsuitable for real-time applications. Using data from Norfolk rainfall events between 2016 and 2018, this study compares the performance of a previous surrogate model based on a random forest algorithm with two deep learning models: Long Short-Term Memory (LSTM) and Gated Recurrent Unit (GRU). The comparison of deep learning to the random forest algorithm is motivated by the desire to utilize a machine learning architecture that allows for the future inclusion of common uncertainty quantification techniques and the effective integration of relevant, multi-modal features.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Toward ultra-efficient high-fidelity predictions of wind turbine wakes: Augmenting the accuracy of engineering models with machine learning

This study proposes a novel machine learning (ML) methodology for the efficient and cost-effective prediction of high-fidelity three-dimensional velocity fields in the wake of utility-scale turbines. The model consists of an autoencoder convolutional neural network with U-Net skipped connections, fine-tuned using high-fidelity data from large-eddy simulations (LES). The trained model takes the low-fidelity velocity field cost-effectively generated from the analytical engineering wake model as input and produces the high-fidelity velocity fields. The accuracy of the proposed ML model is demonstrated in a utility-scale wind farm for which datasets of wake flow fields were previously generated using LES under various wind speeds, wind directions, and yaw angles. Comparing the ML model results with those of LES, the ML model was shown to reduce the error in the prediction from 20% obtained from the Gauss Curl hybrid (GCH) model to less than 5%. In addition, the ML model captured the non-symmetric wake deflection observed for opposing yaw angles for wake steering cases, demonstrating a greater accuracy than the GCH model. The computational cost of the ML model is on par with that of the analytical wake model while generating numerical outcomes nearly as accurate as those of the high-fidelity LES.

Mechanics↗