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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile

Structure refinement with reverse Monte Carlo (RMC) is a powerful tool for interpreting experimental diffraction data. To ensure that the under-constrained RMC algorithm yields reasonable results, the hybrid RMC approach applies interatomic potentials to obtain solutions that are both physically sensible and in agreement with experiment. To expand the range of materials that can be studied with hybrid RMC, we have implemented a new interatomic potential constraint in RMCProfile that grants flexibility to apply potentials supported by the Large-scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ) molecular dynamics code. This includes machine learning interatomic potentials, which provide a pathway to applying hybrid RMC to materials without currently available interatomic potentials. To this end, we present a methodology to use RMC to train machine learning interatomic potentials for hybrid RMC applications.

Cuillier, Paul↗
DOE OSTI2021

Selecting durable building envelope systems with machine learning assisted hygrothermal simulations database

Hygrothermal simulations provide insight into the energy performance and moisture durability of building envelope components under dynamic conditions. The inputs required for hygrothermal simulations are extensive, and carrying out simulations and analyses requires expert knowledge. An expert system, the Building Science Advisor (BSA), has been developed to predict the performance and select the energy-efficient and durable building envelope systems for different climates. The BSA consists of decision rules based on expert opinions and thousands of parametric simulation results for selected wall systems. The number of potential wall systems results in millions, too many to simulate all of them. We present how machine learning can help predict durability data, such as mold growth, while minimizing the number of simulations needed to run. The simulation results are used for training and validation of machine learning tools for predicting wall durability. We tested Artificial Neural Network (ANN) and Gradient Boosted Decision Trees (GBDT) for their applicability and model accuracy. Models developed with both methods showed adequate prediction performance (root mean square error of 0.195 and 0.209, respectively). Finally, we introduce how the information supports guidance for envelope design via an easy-to-use web-based tool that does not require the end-user to run hygrothermal simulations.

Salonvaara, Mikael↗
DOE OSTI2020

One-component order parameter in URu 2 Si 2 uncovered by resonant ultrasound spectroscopy and machine learning

The unusual correlated state that emerges in URu 2 Si 2 below T HO = 17.5 K is known as “hidden order” because even basic characteristics of the order parameter, such as its dimensionality (whether it has one component or two), are “hidden.” We use resonant ultrasound spectroscopy to measure the symmetry-resolved elastic anomalies across T HO . We observe no anomalies in the shear elastic moduli, providing strong thermodynamic evidence for a one-component order parameter. We develop a machine learning framework that reaches this conclusion directly from the raw data, even in a crystal that is too small for traditional resonant ultrasound. Our result rules out a broad class of theories of hidden order based on two-component order parameters, and constrains the nature of the fluctuations from which unconventional superconductivity emerges at lower temperature. Our machine learning framework is a powerful new tool for classifying the ubiquitous competing orders in correlated electron systems.

42 ENGINEERING↗
NASA NTRSDate not supplied

Hierarchical screening for Li-based solid electrolytes using fast, interpretable machine-learned potentials

Li-based solid-state electrolyte materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. The prohibitive cost of high-throughput screening with DFT has lead to the development of surrogate models using geometric analysis, empirical potentials, and descriptors for ionic transport. Here, I will discuss a hierarchical screening approach for identifying promising materials using a combination of density functional theory, bond-valence methods, and machine learning potentials generated with the Ultra-Fast Force Fields (UF3) framework. We show how the inexpensive bond-valence method can be used to guide the generation of training samples for machine learning, in addition to filtering candidates. Finally, we apply the hierarchical workflow to screen for ionic conductivity across a database of Li-containing compounds.

Materials discovery↗
NASA NTRSDate not supplied

Hierarchical Screening for Li-Based Solid Electrolytes Using Fast, Interpretable Machine-Learned Potentials

Li-based solid-state electrolyte materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. The prohibitive cost of high-throughput screening with DFT has lead to the development of surrogate models using geometric analysis, empirical potentials, and descriptors for ionic transport. Here, I will discuss a hierarchical screening approach for identifying promising materials using a combination of density functional theory, bond-valence methods, and machine learning potentials generated with the Ultra-Fast Force Fields (UF3) framework. We show how the inexpensive bond-valence method can be used to guide the generation of training samples for machine learning, in addition to filtering candidates.

Materials discovery↗
NASA NTRSDate not supplied

Machine-Learning-Based Adaptive Thinning of CrIS Radiances to Improve Global Tropical Cyclone Analysis and Forecasts

This work is focused on optimizing the assimilation of hyperspectral infrared (IR) radiances from the Cross-track Infrared Sounder (CrIS) with the goal of improving the representation of tropical cyclones (TCs) in global analyses and forecasts. Current operational assimilation systems rely on subsampling IR radiances on a regular thinning grid. A new and improved adaptive methodology based on machine learning (ML) recognizes TCs from geostationary satellite imagery and is implemented in the Goddard Earth Observing System (GEOS) model and data assimilation framework. The ML methodology is extensively trained on existing TC data sets and creates for each TC a dynamic mask, based on the evolving shape and life cycle of that specific event. Once a TC mask is created, a switch is then activated in the data assimilation system to alter the thinning, ingesting more CrIS radiances within the moving mask, thus increasing the TC sampling. After the TC dissipates, the assimilation of CrIS radiances reverts to normal data density. Results of TC segmentation provided by a state-of-the-art generative machine learning model known as the Denoising Diffusion Probabilistic Model (DDPM) are compared to the previously used U-Net model. The new approach surpasses the performance of the previously developed one. The methodology is applied to both clear-sky and cloud-cleared radiances. Benefits from the latter methodology, particularly in improving the structure of TCs and the intensity forecasts, are presented.

Oreste Reale↗
DOE OSTI2025

Integrating Machine-learning-assisted Computer Vision with RICH System

Developments in artificial intelligence have vastly expanded the capabilities of robots. Currently, the Spallation Neutron Source (SNS) beamlines at Oak Ridge National Lab (ORNL) have robotic sample loaders to increase the efficiency of running experiments. However, they require retraining if anything about the situation changes, e.g., where the samples are, and cannot notice if errors occur. So, the viability of using computer vision and machine learning to enhance these sample loaders’ functionality was investigated. In this project, the RICH system with a Dobot CR3 6-axis robot present at the VULCAN beamline assisted by an Intel Realsense D435i camera, a unique camera that enables convenient translation of 2D pixel coordinates to 3D world points, was programmed to load ceramic crucibles into a thermogravimetric analyzer (TGA) furnace. An algorithm was constructed in Python with three major phases planned: (1) obtaining a sample, (2) moving it to the target location, and then (3) bringing the sample back to its original location once the experiment finished. In the first phase, the algorithm would dynamically detect sample locations using ArUco markers to recognize the samples’ general location and a custom-trained yolov5 object detection model to locate the crucibles’ centers. Afterward, the robot would be directed to pick up samples based on the crucibles’ calculated positions. In the second phase, the robot would move the sample to a secondary point, reorient its grip, and place the sample at the target location. In the final phase, the robot would determine whether the sample was intact and would bring it back to its original place if it was or raise an alarm. Using this algorithm, the robot was able to pick up different types of crucibles at varying positions. These results indicate that integrating machine-learning-assisted computer vision with robotic sample loaders can result in effective autonomous detection of samples.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Machine Learning Airport Surface Model

Future needs of the National Airspace System require decision support tools to adopt a service-oriented architecture in alignment with the FAA’s vision for an Info-Centric NAS. To achieve this, many existing systems will need to undergo a digital transformation from a monolithic decision support tool to a service-oriented architecture where individual services are exposed through well defined Application Programming Interfaces (APIs). To enable this transformation, NASA has developed the Digital Information Platform as a cloud based foundation for development of aviation services with a special focus towards Artificial Intelligence and Machine Learning (ML) services. This paper describes the work required for the transformation of NASA’s legacy surface management system to a real-time ML based decision support system deployed in the cloud. Details of the Machine Learning Operations (MLOps) infrastructure and best practices are described which enabled the end-toend lifecycle management of ML within an integrated software system. Validation results are provided from an operational field evaluation where performance was benchmarked against the legacy approach.

Jeremy Coupe↗
DOE OSTI2025

Anomaly Detection in Electronic Health Records Across Hospital Networks: Integrating Machine Learning With Graph Algorithms

In a large hospital system, a network of hospitals relies on electronic health records (EHRs) to make informed decisions regarding their patients in various clinical domains. Consequently, the dependability of the health information technology (HIT) systems responsible for collecting EHR data is of utmost importance for patient safety. Recently, novel methods and tools aimed at identifying anomalies in EHR data to bolster the reliability of HIT systems have been introduced. However, these existing methods and tools primarily concentrate on individual hospitals, which limits our understanding of system-wide anomalous events and their potential impact on patient safety across multiple hospitals. In this article, we introduce a new approach to detecting anomalies in EHR data within a network of hospitals. This is achieved by combining advanced machine learning techniques with graph algorithms to create a tool capable of swiftly identifying and responding to deviations. Our proposed approach employs a combination of five machine learning models, harnessing the unique strengths of each model to provide a more robust detection system. The detected anomalies are then represented as graphs, allowing us to recognize patterns across the hospital network. This aids in identifying anomalies that span multiple medical facilities, potentially indicating broader system-level risks. Extensive real-world testing of our approach demonstrated its ability to offer actionable insights compared to existing methods. Additionally, its scalable design ensures seamless integration into existing HIT infrastructures.

Niu, Haoran [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2024

Machine Learning for DUNE Supernova Trigger

One of the major scientific goals of the Deep Underground Neutrino Experiment (DUNE) is to detect and measure the neutrino flux originating from galactic core-collapse supernovae. These neutrinos provide an opportunity to study the end of life evolution of massive stars, and reveal information about the structure of core-collapse that is not visible in observations of the electromagnetic spectrum. Because of the rarity of these events, it is crucial that DUNE is able to detect supernova neutrino interactions when they occur. However, this will require sifting through a large quantity of data, motivating the development of a trigger algorithm to identify significant events and discard irrelevant data. Machine learning provides a potential approach to building this trigger. This project generates ADC and ground truth images of simulated neutrino interactions in a LArTPC detector to be used for machine learning, and uses them to train a sparse Convolutional Neural Network (C NN). The performance of this model when applied to the task of pixel classification based on interaction type is examined. This project found that the sparse CNN approach has the potential to have high accuracy in pixel classification, meaning it may be highly relevant to the development of a supernova neutrino trigger for the DUNE far detector.

Damish, S.↗
DOE OSTI2023

Machine Learning for Prediction of Thermodynamic Descriptors

Our objective is to apply machine learning (ML) algorithms for the prediction of molecular catalysis descriptors from geometric properties derived from experimental crystallographic databases. Catalysis is often considered a “low-data” discipline that is poorly suited for ML methods. An exception is the extensive structural information that is available for molecular catalysts through the Cambridge Structural Database (CSD), which contains atomically precise molecular structures from X-ray diffraction analysis for >600K metal complexes. As a proof-of-principle, we targeted the prediction of hydricity, a thermodynamic property that provides understanding and control of catalytic hydride transfer. We built a training set composed of ~100 molecular complexes with a known hydricity and structural information from the CSD. This data set was converted into a machine-readable format using the smooth overlap of atomic positions (SOAP) representation and further labeled with simple electronic descriptors for the metal centers. Multiple different neural networks were trained on this data set, and the accuracy of the hydricity predictions ranged from < 2 kcal/mol to 20 kcal/mol. The accuracy of each model was highly sensitive to which compounds were in the train versus test set, underscoring the challenges associated with small and chemically diverse data sets. Finally, to further augment the data set, we attempted to experimentally measure several new hydricity values, however these experiments were unsuccessful due to undesired chemical reactivity of the selected complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Improving High-Energy Particle Detectors with Machine Learning

Microseconds after the Big Bang, the universe existed in a state called the quark-gluon plasma (QGP). To experimentally study its properties, the QGP is recreated in high-energy nuclear collisions at the LHC, and the particles produced from the QGP are reconstructed from their energy deposition in the ATLAS calorimeter. This requires both classifying the particles and calibrating their deposited energy. The objective of this project is to improve the reconstruction by using machine learning techniques, where the energy depositions of clusters of cells, formed by ATLAS topo-clustering methods, are treated as three-dimensional images when inputted to neural networks. This approach significantly improves the calibration of deposited energies when cross-validating while training, and models trained on idealized data predict the calibrated energies of particles in more complex data sets well. Additionally, implementation of a data generator using uproot allows the program to load input data into memory as needed while training or predicting, significantly reducing the amount of memory used. The data generator also allows for use of multiprocessing to speed up training and evaluating. This work illustrates that using machine learning methods for both classification and calibration has the potential to significantly improve particle reconstruction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Quantifying wildfire drivers and predictability in boreal peatlands using a two-step error-correcting machine learning framework in TeFire v1.0

Abstract. Wildfires are becoming an increasing challenge to the sustainability of boreal peatland (BP) ecosystems and can alter the stability of boreal carbon storage. However, predicting the occurrence of rare and extreme BP fires proves to be challenging, and gaining a quantitative understanding of the factors, both natural and anthropogenic, inducing BP fires remains elusive. Here, we quantified the predictability of BP fires and their primary controlling factors from 1997 to 2015 using a two-step correcting machine learning (ML) framework that combines multiple ML classifiers, regression models, and an error-correcting technique. We found that (1) the adopted oversampling algorithm effectively addressed the unbalanced data and improved the recall rate by 26.88 %–48.62 % when using multiple datasets, and the error-correcting technique tackled the overestimation of fire sizes during fire seasons; (2) nonparametric models outperformed parametric models in predicting fire occurrences, and the random forest machine learning model performed the best, with the area under the receiver operating characteristic curve ranging from 0.83 to 0.93 across multiple fire datasets; and (3) four sets of factor-control simulations consistently indicated the dominant role of temperature, air dryness, and climate extreme (i.e., frost) for boreal peatland fires, overriding the effects of precipitation, wind speed, and human activities. Our findings demonstrate the efficiency and accuracy of ML techniques in predicting rare and extreme fire events and disentangle the primary factors determining BP fires, which are critical for predicting future fire risks under climate change.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRSDate not supplied

The Development and Deployment of Machine Learning Models for Aircraft Engine Concept Assessment

In today's competitive landscape, the effective development and utilization of machine-learning (ML) applications have become imperative across various sectors. This study presents an outline of the procedure involved in creating and implementing ML models for conceptualizing and evaluating aircraft engines. These models leverage supervised deep-learning algorithms to analyze patterns within an open-source repository containing data on both production and research conventional turbofan engines. The main areas of focus encompass crucial engine parameters like thrust-specific fuel consumption (TSFC), engine weight, engine diameter, and turbomachinery stage counts. While the creation of ML models is fundamental for their utilization, ensuring their seamless deployment holds equal significance. To address this aspect, a conversational AI chatbot is constructed, utilizing natural language processing (NLP) techniques, to facilitate the deployment of these ML models. The comprehensive workflow encompasses several key stages: gathering and enhancing engine data, training and cross validating the ML models, testing and evaluating their performance, and finally, deploying, monitoring, and updating the ML models. By following this systematic approach, the aim is to streamline the development and deployment process of ML models tailored for aircraft engine assessment.

Development↗
NASA NTRSDate not supplied

The Development and Deployment of Machine Learning Models for Aircraft Engine Concept Assessment

In today's competitive landscape, the effective development and utilization of machine-learning (ML) applications have become imperative across various sectors. This study presents an outline of the procedure involved in creating and implementing ML models for conceptualizing and evaluating aircraft engines. These models leverage supervised deep-learning algorithms to analyze patterns within an open-source repository containing data on both production and research conventional turbofan engines. The main areas of focus encompass crucial engine parameters like thrust-specific fuel consumption (TSFC), engine weight, engine diameter, and turbomachinery stage counts. While the creation of ML models is fundamental for their utilization, ensuring their seamless deployment holds equal significance. To address this aspect, a conversational AI chatbot is constructed, utilizing natural language processing (NLP) techniques, to facilitate the deployment of these ML models. The comprehensive workflow encompasses several key stages: gathering and enhancing engine data, training and cross validating the ML models, testing and evaluating their performance, and finally, deploying, monitoring, and updating the ML models. By following this systematic approach, the aim is to streamline the development and deployment process of ML models tailored for aircraft engine assessment.

Development↗
DOE OSTI2023

Machine learning in analytical spectroscopy for nuclear diagnostics [Invited]

Analytical spectroscopy methods have shown many possible uses for nuclear material diagnostics and measurements in recent studies. In particular, the application potential for various atomic spectroscopy techniques is uniquely diverse and generates interest across a wide range of nuclear science areas. Over the last decade, techniques such as laser-induced breakdown spectroscopy, Raman spectroscopy, and x-ray fluorescence spectroscopy have yielded considerable improvements in the diagnostic analysis of nuclear materials, especially with machine learning implementations. These techniques have been applied for analytical solutions to problems concerning nuclear forensics, nuclear fuel manufacturing, nuclear fuel quality control, and general diagnostic analysis of nuclear materials. The data yielded from atomic spectroscopy methods provide innovative solutions to problems surrounding the characterization of nuclear materials, particularly for compounds with complex chemistry. Implementing these optical spectroscopy techniques can provide comprehensive new insights into the chemical analysis of nuclear materials. In particular, recent advances coupling machine learning methods to the processing of atomic emission spectra have yielded novel, robust solutions for nuclear material characterization. This review paper will provide a summation of several of these recent advances and will discuss key experimental studies that have advanced the use of analytical atomic spectroscopy techniques as active tools for nuclear diagnostic measurements.

Rao, Ashwin P. (ORCID:0000000319312568)↗
DOE OSTI2020

Machine-Learning-Driven, Site-Specific Weather Forecasting for Grid-Interactive Efficient Buildings: Preprint

Emerging grid-interactive efficient buildings (GEBs) have great potential to provide much-needed demand flexibility to electric grids while fulfilling their own control targets by co-optimizing smart appliances, solar photovoltaics, electric vehicles, and energy storage at buildings. To enable the optimal operation of GEBs, site-specific weather information—such as temperature, solar irradiance, relative humidity, and wind speed—is crucial; however, this information is generally unavailable or expensive to obtain. This paper develops advanced machine learning methods to provide precise weather forecasts for individual building sites using readily available weather station data. Support vector regression and artificial neural networks have been employed to learn the spatiotemporal correlations between the weather conditions at nearby weather stations and the individual building site. The proposed site-specific weather forecasting methods have been validated using 1-year actual weather measurement data collected in the Denver metro area. Results show that the developed machine-learning-driven methods can accurately forecast the temperature at the target building site 1 hour ahead with mean absolute error less than 0.72°C and a 48% improvement over the persistence method. Site-specific weather forecasts will improve the understanding of the microclimate effect and its impact on building energy consumption. This information will drive efficiency upgrades and adjustments of building control strategies to improve energy savings and increase flexibility in building loads.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

A Machine Learning Assisted Development of a Model for the Populations of Convective and Stratiform Clouds

Abstract Traditional parameterizations of the interaction between convection and the environment have relied on an assumption that the slowly varying large‐scale environment is in statistical equilibrium with a large number of small and short‐lived convective clouds. They fail to capture nonequilibrium transitions such as the diurnal cycle and the formation of mesoscale convective systems as well as observed precipitation statistics and extremes. Informed by analysis of radar observations, cloud‐permitting model simulation, theory, and machine learning, this work presents a new stochastic cloud population dynamics model for characterizing the interactions between convective and stratiform clouds, with the goal of informing the representation of these interactions in global climate models. Fifteen wet seasons of precipitating cloud observations by a C‐band radar at Darwin, Australia are fed into a machine learning algorithm to obtain transition functions that close a set of coupled equations relating large‐scale forcing, mass flux, the convective cell size distribution, and the stratiform area. Under realistic large‐scale forcing, the derived transition functions show that, on the one hand, interactions with stratiform clouds act to dampen the variability in the size and number of convective cells and therefore in the convective mass flux. On the other, for a given convective area fraction, a larger number of smaller cells is more favorable for the growth of stratiform area than a smaller number of larger cells. The combination of these two factors gives rise to solutions with a few convective cells embedded in a large stratiform area, reminiscent of mesoscale convective systems.

54 ENVIRONMENTAL SCIENCES↗