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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
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 OSTI2018

A hybrid building thermal modeling approach for predicting temperatures in typical, detached, two-story houses

Within the residential building sector, the air-conditioning (AC) load is the main target for peak load shifting and reduction since it is the largest contributor to peak demand. By leveraging its power flexibility, residential AC is a good candidate to provide building demand response and peak load shifting. For realization of accurate and reliable control of AC loads, a building thermal model, which characterizes the properties of a building’s envelope and its thermal mass, is an essential component for accurate indoor temperature or cooling/heating demand prediction. Building thermal models include two types: “Forward” and “Data-Driven”. Due to time-saving and cost-effective characteristics, different data-driven models have been developed in a number of research studies. However, few developed models can predict temperatures in respective zones of a multiple-zone building with an open air path between zones e.g., an open stairwell connecting two floors of a home. In this research, a novel hybrid modeling approach is proposed to predict the average indoor air temperatures of both the upstairs and downstairs. This “hybrid” solution integrates both gray-box, i.e. RC model and black-box models. A developed RC model is used to predict the building mean temperature, and black-box model, in which the supervised machine learning algorithms are leveraged, is used to predict the temperature difference between the downstairs and upstairs. Compared with the measured data from a real house, the results obtained have acceptable/satisfactory accuracy. The method proposed in this study integrates the advantages of black-box and gray-box modeling. As a result, it can be used as a reliable alternative to predict the average temperatures in respective floors of typical detached two-story houses.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

Toward a Visualization-Supported Workflow for Cyber Alert Management using Threat Models and Human-Centered Design

Cyber network analysts follow complex processes in their investigations of potential threats to their network. Much research is dedicated to providing automated tool support in the effort to make their tasks more efficient, accurate, and timely. This tool support comes in a variety of implementations from machine learning algorithms that monitor streams of data to visual analytic environments for exploring rich and noisy data sets. Cyber analysts, however, often speak of a need for tools which help them merge the data they already have and help them establish appropriate baselines against which to compare potential anomalies. Furthermore, existing threat models that cyber analysts regularly use to structure their investigation are not often leveraged in support tools. We report on our work with cyber analysts to understand they analytic process and how one such model, the MITRE ATT&CK Matrix [32], is used to structure their analytic thinking. We present our efforts to map specific data needed by analysts into the threat model to inform our eventual visualization designs. We examine data mapping for gaps where the threat model is under-supported by either data or tools. We discuss these gaps as potential design spaces for future research efforts. We also discuss the design of a prototype tool that combines machine-learning and visualization components to support cyber analysts working with this threat model.

Cyber Security↗
DOE OSTI2023

Constraining the Multiscale Structure of Geophysical Fields in Machine Learning: The Case of Precipitation

The use of deep-learning algorithms for estimating the value of geophysical variables from remotely sensed information is rapidly expanding. The typical objective function minimized in such algorithms is the mean square error (MSE), which is known to lead to smooth estimates with compressed dynamical range as compared to the true distribution of the variable of interest. Here, we introduce and evaluate alternative objective functions, focusing on the retrieval of precipitation rates from satellite passive microwave radiometric measurements using a deep convolutional neural network. For this testbed application, the results show that explicitly imposing the preservation of the statistical distribution and spatial wavelet power spectrum of the target variable allows to accurately reproduce extreme values and sharp gradients across multiple scales in this study.

58 GEOSCIENCES↗
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 OSTI2019

Energy–Geometry Dependency of Molecular Structures: A Multistep Machine Learning Approach

There is growing interest in estimating quantum observables while circumventing expensive computational overhead for facile in silico materials screening. Machine learning (ML) methods are implemented to perform such calculations in shorter times. In this paper, we introduce a multistep method based on machine learning algorithms to estimate total energy on the basis of spatial coordinates and charges for various chemical structures, including organic molecules, inorganic molecules, and ions. This method quickly calculates total energy with 0.76 au in root-mean-square error (RMSE) and 1.5% in mean absolute percent error (MAPE) when tested on a database of optimized and unoptimized structures. Using similar molecular representations, experimental thermochemical properties were estimated, with MAPE as low as 6% and RMSE of 8 cal/mol·K for heat capacity in a 10-fold cross-validation.

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

Dimensional Control over Metal Halide Perovskite Crystallization Guided by Active Learning

Metal halide perovskite (MHP) derivatives, a promising class of optoelectronic materials, have been synthesized with a range of dimensionalities that govern their optoelectronic properties and determine their applications. We demonstrate a data-driven approach combining active learning and high-throughput experimentation to discover, control, and understand the formation of phases with different dimensionalities in the morpholinium (morph) lead iodide system. Using a robot-assisted workflow, we synthesized and characterized two novel MHP derivatives that have distinct optical properties: a one-dimensional (1D) morphPbI 3 phase ([C 4 H 10 NO][PbI 3 ]) and a two-dimensional (2D) (morph) 2 PbI 4 phase ([C 4 H 10 NO] 2 [PbI 4 ]). To efficiently acquire the data needed to construct a machine learning (ML) model of the reaction conditions where the 1D and 2D phases are formed, data acquisition was guided by a diverse-mini-batch-sampling active learning algorithm, using prediction confidence as a stopping criterion. Querying the ML model uncovered the reaction parameters that have the most significant effects on dimensionality control. Based on these insights, we discuss possible reaction schemes that may selectively promote the formation of morph-Pb-I phases with different dimensionalities. The data-driven approach presented here, including the use of additives to manipulate dimensionality, will be valuable for controlling the crystallization of a range of materials over large reaction-composition spaces.

36 MATERIALS SCIENCE↗
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 OSTI2018

HIV vaccine enters human efficacy trials

The HIV mosaic vaccine was originally designed at Los Alamos National Laboratory using a machine learning algorithm designed by Bette Korber and her team. It's the first computationally designed HIV vaccine. Through a decade of testing, it has shown promise and is now in human efficacy trials. The study will evaluate whether the investigational vaccine regimen is safe and able to reduce the incidence of HIV infection among 2,600 sexually active women in sub-Saharan Africa. The new study, HVTN 705/HPX2008, is known as “Imbokodo,” the Zulu word for “rock,” from a South African saying that refers to the strength of women and their importance in the community.

59 BASIC BIOLOGICAL SCIENCES↗
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↗
DOE OSTI2014

TU-C-BRE-07: Quantifying the Clinical Impact of VMAT Delivery Errors Relative to Prior Patients’ Plans and Adjusted for Anatomical Differences

Purpose: There is increased interest in the Radiation Oncology Physics community regarding sensitivity of pre-treatment IMRT/VMAT QA to delivery errors. Consequently, tools mapping pre-treatment QA to the patient DVH have been developed. However, the quantity of plan degradation that is acceptable remains uncertain. Using DVHs adapted from prior patients’ plans, we developed a technique to determine the magnitude of various delivery errors required to degrade a treatment plan to outside the clinically accepted range. Methods: DVHs for relevant organs at risk were adapted from a population of prior patients’ plans using a machine learning algorithm to establish the clinically acceptable DVH range specific to the patient’s anatomy. We applied this technique to six low-risk prostate cancer patients treated with single-arc VMAT and compared error-induced DVH changes to the adapted DVHs to determine the magnitude of error required to push the plan outside of the acceptable range. The procedure follows: (1) Errors (systematic ' random shift of MLCs, gantry-MLC desynchronization, dose rate fluctuations, etc.) were simulated and degraded DVHs calculated using the Varian Eclipse TPS. (2) Adapted DVHs and acceptable ranges for DVHs were established. (3) Relevant dosimetric indices and corresponding acceptable ranges were calculated from the DVHs. Key indices included NTCP (Lyman-Kutcher-Burman Model) and QUANTEC’s dose-volume Objectives: s of V75Gy≤0.15 for the rectum and V75Gy≤0.25 for the bladder. Results: Degradations to the clinical plan became “unacceptable” for 19±29mm and 1.9±2.0mm systematic outward shifts of a single leaf and leaf bank, respectively. All other simulated errors fell within the acceptable range. Conclusion: Utilizing machine learning and prior patients’ plans one can predict a clinically acceptable range of DVH degradation for a specific patient. Comparing error-induced DVH degradations to this range, it is shown that single-arc VMAT plans for low-risk prostate are relatively insensitive to many potential delivery errors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Ten questions concerning reinforcement learning for building energy management

As buildings account for approximately 40% of global energy consumption and associated greenhouse gas emissions, their role in decarbonizing the power grid is crucial. The increased integration of variable energy sources, such as renewables, introduces uncertainties and unprecedented flexibilities, necessitating buildings to adapt their energy demand to enhance grid resiliency. Consequently, buildings must transition from passive energy consumers to active grid assets, providing demand flexibility and energy elasticity while maintaining occupant comfort and health. This fundamental shift demands advanced optimal control methods to manage escalating energy demand and avert power outages. Reinforcement learning (RL) emerges as a promising method to address these challenges. Here, in this paper, we explore ten questions related to the application of RL in buildings, specifically targeting flexible energy management. We consider the growing availability of data, advancements in machine learning algorithms, open-source tools, and the practical deployment aspects associated with software and hardware requirements. Our objective is to deliver a comprehensive introduction to RL, present an overview of existing research and accomplishments, underscore the challenges and opportunities, and propose potential future research directions to expedite the adoption of RL for building energy management.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Development of an inexpensive matrix-assisted laser desorption—time of flight mass spectrometry method for the identification of endophytes and rhizobacteria cultured from the microbiome associated with maize

Many endophytes and rhizobacteria associated with plants support the growth and health of their hosts. The vast majority of these potentially beneficial bacteria have yet to be characterized, in part because of the cost of identifying bacterial isolates. Matrix-assisted laser desorption-time of flight (MALDI-TOF) has enabled culturomic studies of host-associated microbiomes but analysis of mass spectra generated from plant-associated bacteria requires optimization. In this study, we aligned mass spectra generated from endophytes and rhizobacteria isolated from heritage and sweet varieties of Zea mays. Multiple iterations of alignment attempts identified a set of parameters that sorted 114 isolates into 60 coherent MALDI-TOF taxonomic units (MTUs). These MTUs corresponded to strains with practically identical (>99%) 16S rRNA gene sequences. Mass spectra were used to train a machine learning algorithm that classified 100% of the isolates into 60 MTUs. These MTUs provided >70% coverage of aerobic, heterotrophic bacteria readily cultured with nutrient rich media from the maize microbiome and allowed prediction of the total diversity recoverable with that particular cultivation method. Acidovorax sp., Pseudomonas sp. and Cellulosimicrobium sp. dominated the library generated from the rhizoplane. Relative to the sweet variety, the heritage variety contained a high number of MTUs. The ability to detect these differences in libraries, suggests a rapid and inexpensive method of describing the diversity of bacteria cultured from the endosphere and rhizosphere of maize.

dereplication↗
DOE OSTI2023

Deep learning uncertainty quantification for clinical text classification

Machine learning algorithms are expected to work side-by-side with humans in decision-making pipelines. Thus, the ability of classifiers to make reliable decisions is of paramount importance. Deep neural networks (DNNs) represent the state-of-the-art models to address real-world classification. Although the strength of activation in DNNs is often correlated with the network’s confidence, in-depth analyses are needed to establish whether they are well calibrated. In this paper, we demonstrate the use of DNN-based classification tools to benefit cancer registries by automating information extraction of disease at diagnosis and at surgery from electronic text pathology reports from the US National Cancer Institute (NCI) Surveillance, Epidemiology, and End Results (SEER) population-based cancer registries. In particular, we introduce multiple methods for selective classification to achieve a target level of accuracy on multiple classification tasks while minimizing the rejection amount—that is, the number of electronic pathology reports for which the model’s predictions are unreliable. We evaluate the proposed methods by comparing our approach with the current in-house deep learning-based abstaining classifier. Overall, all the proposed selective classification methods effectively allow for achieving the targeted level of accuracy or higher in a trade-off analysis aimed to minimize the rejection rate. On in-distribution validation and holdout test data, with all the proposed methods, we achieve on all tasks the required target level of accuracy with a lower rejection rate than the deep abstaining classifier (DAC). Interpreting the results for the out-of-distribution test data is more complex; nevertheless, in this case as well, the rejection rate from the best among the proposed methods achieving 97% accuracy or higher is lower than the rejection rate based on the DAC. We show that although both approaches can flag those samples that should be manually reviewed and labeled by human annotators, the newly proposed methods retain a larger fraction and do so without retraining—thus offering a reduced computational cost compared with the in-house deep learning-based abstaining classifier.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Machine Learning Based Parallel I/O Predictive Modeling: A Case Study on Lustre File Systems

Parallel I/O hardware and software infrastructure is a key contributor to performance variability for applications running on large-scale HPC systems. This variability confounds efforts to predict application performance for characterization, modeling, optimization, and job scheduling. We propose a modeling approach that improves predictive ability by explicitly treating the variability and by leveraging the sensitivity of application parameters on performance to group applications with similar characteristics. We develop a Gaussian process-based machine learning algorithm to model I/O performance and its variability as a function of application and file system characteristics. We demonstrate the effectiveness of the proposed approach using data collected from the Edison system at the National Energy Research Scientific Computing Center. The results show that the proposed sensitivity-based models are better at prediction when compared with application-partitioned or unpartitioned models. We highlight modeling techniques that are robust to the outliers that can occur in production parallel file systems. Using the developed metrics and modeling approach, we provide insights into the file system metrics that have a significant impact on I/O performance.

I/O performance variability↗