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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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DOE OSTI2024

nuclear-score-maximization v1.0

This software library presents efficient and multithreaded implementations of matrix low rank approximation via column selection in C++17 code. The algorithms are described in Fornace, Mark, and Michael Lindsey. "Column and row subset selection using nuclear scores: algorithms and theory for Nystro m approximation, CUR decomposition, and graph Laplacian reduction." arXiv preprint arXiv:2407.01698 (2024). The presented methods are by-and-large ver novel, have provable approximation guarantees, multiple use-cases, and exhibit higher quality approximations on a variety of studied examples.

Fornace, Mark↗

NASA NTRS2006

Intelligent Weather Agent

Method and system for automatically displaying, visually and/or audibly and/or by an audible alarm signal, relevant weather data for an identified aircraft pilot, when each of a selected subset of measured or estimated aviation situation parameters, corresponding to a given aviation situation, has a value lying in a selected range. Each range for a particular pilot may be a default range, may be entered by the pilot and/or may be automatically determined from experience and may be subsequently edited by the pilot to change a range and to add or delete parameters describing a situation for which a display should be provided. The pilot can also verbally activate an audible display or visual display of selected information by verbal entry of a first command or a second command, respectively, that specifies the information required.

Spirkovska, Liljana↗

NASA NTRS2005

A Scalable and Robust Multi-Agent Approach to Distributed Optimization

Modularizing a large optimization problem so that the solutions to the subproblems provide a good overall solution is a challenging problem. In this paper we present a multi-agent approach to this problem based on aligning the agent objectives with the system objectives, obviating the need to impose external mechanisms to achieve collaboration among the agents. This approach naturally addresses scaling and robustness issues by ensuring that the agents do not rely on the reliable operation of other agents We test this approach in the difficult distributed optimization problem of imperfect device subset selection [Challet and Johnson, 2002]. In this problem, there are n devices, each of which has a "distortion", and the task is to find the subset of those n devices that minimizes the average distortion. Our results show that in large systems (1000 agents) the proposed approach provides improvements of over an order of magnitude over both traditional optimization methods and traditional multi-agent methods. Furthermore, the results show that even in extreme cases of agent failures (i.e., half the agents fail midway through the simulation) the system remains coordinated and still outperforms a failure-free and centralized optimization algorithm.

Tumer, Kagan↗

NASA NTRS1987

On the reliable and flexible solution of practical subset regression problems

A new algorithm for solving subset regression problems is described. The algorithm performs a QR decomposition with a new column-pivoting strategy, which permits subset selection directly from the originally defined regression parameters. This, in combination with a number of extensions of the new technique, makes the method a very flexible tool for analyzing subset regression problems in which the parameters have a physical meaning.

Verhaegen, M. H.↗

NASA NTRS1987

On the reliable and flexible solution of practical subset regression problems

Verhaegen, M.↗

NASA NTRS2010

Public Participation in Earth Science from the ISS

The Gateway to Astronaut Photography of Earth (GAPE) is an online database (http://eol.jsc.nasa.gov) of terrestrial astronaut photography that enables the public to experience the astronaut s view from orbit. This database of imagery includes all NASA human-directed missions from the Mercury program of the early 1960 s to the current International Space Station (ISS). To date, the total number of images taken by astronauts is 1,025,333. Of the total, 621,316 images have been "cataloged" (image geographic center points determined and descriptive metadata added). The remaining imagery provides an opportunity for the citizen-scientist to become directly involved with NASA through cataloging of astronaut photography, while simultaneously experiencing the wonder and majesty of our home planet as seen by astronauts on board the ISS every day. We are currently developing a public cataloging interface for the GAPE website. When complete, the citizen-scientist will be able to access a selected subset of astronaut imagery. Each candidate will be required to pass a training tutorial in order to receive certification as a cataloger. The cataloger can then choose from a selection of images with basic metadata that is sorted by difficulty levels. Some guidance will be provided (template/pull down menus) for generation of geographic metadata required from the cataloger for each photograph. Each cataloger will also be able to view other contributions and further edit that metadata if they so choose. After the public inputs their metadata the images will be posted to an internal screening site. Images with similar geographic metadata and centerpoint coordinates from multiple catalogers will be reviewed by NASA JSC Crew Earth Observations (CEO) staff. Once reviewed and verified, the metadata will be entered into the GAPE database with the contributors identified by their chosen usernames as having cataloged the frame.

Willis, Kimberly J.↗

NASA NTRS1983

Selection of optimum frequencies for atmospheric electric path length measurement by satellite-borne microwave radiometers

Numerical experiments using regressions by leaps and bounds have been performed to determine the optimum frequencies for satellite-borne microwave radiometers to estimate atmospheric electrical path length over the sea. The frequency range 5-40 GHz was searched. The effect of surface wind speed, sea surface temperature, and clouds was considered in the optimum frequency selection. The analysis indicates that approximately 0.6-cm rms accuracy is possible for one-way path length measurement using a proper pair of frequencies. The best two-channel subset selected by the leaps and bounds techniques is (16.0, 21.0) GHz.

Pandey, P. C.↗

DOE OSTI2021

Method of controlling a vehicle to adjust perception system energy usage

A method of controlling a vehicle includes determining a current operating situation of the vehicle, and identifying a subset of a plurality of sensors of the vehicle needed to provide data to enable a vehicle control function for the current operating situation of the vehicle. A remainder of the plurality of sensors is disengaged to reduce electric energy usage by the vehicle while the vehicle is operating in the current operating situation of the vehicle. A sampling rate for the selected subset of sensors may be reduced to further reduce energy usage of the vehicle. Additionally, an energy reduction processing strategy may be implemented to reduce a processor frequency or a voltage of a computing device used to provide the vehicle control function to further reduce energy usage of the vehicle.

Hu, Yuxiao↗

DOE OSTI2023

Control of matrix converters using machine learning

A method of controlling a matrix converter system is provided. The method includes receiving an operating condition and consulting a trained Q-data structure for reward values associated with respective switching states of the switching matrix for an operating state that corresponds to the operating condition. The Q-data structure is trained using Q-learning to map a reward value predicted for respective switching states to respective discrete operating states. The method further includes sorting the reward values predicted for the respective switching states mapped to the operating state that corresponds to the operating condition, selecting a subset of the set of the mappings as a function of a result of sorting the reward values associated with the switching states of the operating state, evaluating each switching state included in the subset, and selecting an optimal switching state for the operating condition based on a result of evaluating the switching states of the subset.

Chamie, Mahmoud El↗

DOE OSTI2021

Mass Spectrometry Adduct Calculator

We describe the Mass Spectrometry Adduct Calculator (MSAC), an automated Python tool to calculate the adduct ion masses of a parent molecule. Here, adduct refers to a version of a parent molecule [M] that is charged due to addition or loss of atoms and electrons resulting in a charged ion, e.g. [M+H] + . MSAC includes a database of 2,341 potential ions and their mass-to-charge ratios (m/z) as extracted from the NIST/EPA/NIH Mass Spectral Library (NIST17), the Global Natural Products Social Molecular Networking Public Spectral Libraries (GNPS), and MassBank of North America (MoNA). The calculator relies on user-selected subsets of the combined database to calculate expected m/z for adducts of molecules supplied as formulas This tool is intended to help researchers create identification libraries to collect evidence for the presence of molecules in mass spectrometry data. While the included adduct database focuses on adducts typically detected during liquid chromatography-mass spectrometry analyses, users may supply their own lists of adducts and charge states for calculating expected m/z. We also analyzed statistics on adducts from spectra contained in the three selected mass spectral libraries. MSAC is freely available at https://github.com/pnnl/MSAC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Constrained or unconstrained? Neural-network-based equation discovery from data

Throughout many fields, practitioners often rely on differential equations to model systems. Yet, for many applications, the theoretical derivation of such equations and/or the accurate resolution of their solutions may be intractable. Instead, recently developed methods, including those based on parameter estimation, operator subset selection, and neural networks, allow for the data-driven discovery of both ordinary and partial differential equations (PDEs), on a spectrum of interpretability. The success of these strategies is often contingent upon the correct identification of representative equations from noisy observations of state variables and, as importantly and intertwined with that, the mathematical strategies utilized to enforce those equations. Specifically, the latter has been commonly addressed via unconstrained optimization strategies. Representing the PDE as a neural network, we propose to discover the PDE (or the associated operator) by solving a constrained optimization problem and using an intermediate state representation similar to a physics-informed neural network (PINN). The objective function of this constrained optimization problem promotes matching the data, while the constraints require that the discovered PDE is satisfied at a number of spatial collocation points. We present a penalty method and a widely used trust-region barrier method to solve this constrained optimization problem, and we compare these methods on numerical examples. Our results on several example problems demonstrate that the latter constrained method outperforms the penalty method, particularly for higher noise levels or fewer collocation points. This work motivates further exploration into using sophisticated constrained optimization methods in scientific machine learning, as opposed to their commonly used, penalty-method or unconstrained counterparts. For both of these methods, we solve these discovered neural network PDEs with classical methods, such as finite difference methods, as opposed to PINNs-type methods relying on automatic differentiation. Here, we briefly highlight how simultaneously fitting the data while discovering the PDE improves the robustness to noise and other small, yet crucial, implementation details.

Data-driven discovery↗

DOE OSTI2020

Active Learning for Anomaly Detection in Environmental data

Due to the growing amount of data from in-situ sensors in environmental monitoring, it becomes necessary to automatically detect anomalous data points. Nowadays, this is mainly performed using supervised machine learning models, which need a fully labelled data set for their training process. However, the process of labelling data is typically cumbersome and, as a result, a hindrance to the adoption of machine learning methods for automated anomaly detection. In this work, we propose to address this challenge by means of active learning. This method consists of querying the domain expert for the labels of only a selected subset of the full data set. We show that this reduces the time and costs associated to labelling while delivering the same or similar anomaly detection performances. Finally, we also show that machine learning models providing a nonlinear classification boundary are to be recommended for anomaly detection in complex environmental data sets.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Chemometric modeling of power conversion efficiency of organic dyes in dye sensitized solar cells for the future renewable energy

The present study reports chemometric modeling of power conversion efficiency (PCE) of dye sensitized solar cells (DSSCs) using the biggest available data set till date which comprises around 1200 dyes covering 7 chemical classes. To extract the best structural features required for higher PCE, we have developed multiple partial least squares (PLS) quantitative structure-property relationship (QSPR) models for the Triphenylamine, Phenothiazine, Indoline, Porphyrin, Coumarin, Carbazole and Diphenylamine chemical classes using descriptors derived from the best subset selection method followed by selection of best five models in each dataset based on the Mean Absolute Error (MAE) values. The models were validated both internally and externally followed by the consensus predictions employing “Intelligent Consensus Predictor” tool to examine whether the quality of predictions can be improved with the “intelligent” selection of multiple PLS models. The quality of predictions for the respective external sets showed that the consensus models (CM) are better than the individual models (IM) in most of the cases. From the insights of the developed models, we concluded that attributes like a packed structure toward higher conductivity of electrons, auxiliary donor fragment of aromatic tertiary amines, number of thiophenes inducing the bathochromic shift and augmenting the absorption, presence of additional electron donors, enhancement of electron-donating abilities, number of non-aromatic conjugated C(sp 2 ) which helps as conjugation extension units to broaden the absorption and highly conjugated $π$-systems exert positive contributions to the PCE. On the contrary, features negatively contributing to PCE are the followings: fragments which lower the tendency of localized $π–π*$ transition, fragments related to larger volume and surface area of dyes along with hydrophobicity resulting in poor adhesion, fragment RC = N causing dye hydrolysis, steric hindrance for π electronic mobility, fragments enhancing polarity, etc. Finally, the identified features from the best QSPR model of the coumarin dataset was employed in designing of ten more efficient coumarin dyes (predicted %PCE ranging from 8.93 to 10.62) than the existing ones.

14 SOLAR ENERGY↗

DOE OSTI2022

Comparisons Between Array Derived Dynamic Strain Rate (ADDS) and Fiber‐Optic Distributed Acoustic Sensing (DAS) Strain Rate

Abstract Distributed acoustic sensing (DAS) strain rate and particle velocity can be compared through approximate scaling with medium velocity. We instead performed a direct comparison between array derived dynamic strain (ADDS) rate and DAS strain rate for six frequency bands. The PoroTomo project at Brady's Hot Springs, Nevada, deployed a 240‐geophone 3C array co‐located with fiber‐optic DAS system and 8.7 km of buried cable. We selected subsets of the geophone array to create four smaller arrays and computed ADDS. The horizontal components of the ADDS were rotated into the direction of the fiber‐optic cable and then compared with the observed DAS strain rates. From three example regional earthquakes of local magnitudes 2.9, 4.1, and 4.3, the ADDS are found to be coherent with DAS for frequencies ≤1 Hz. For frequencies >1‐Hz, this correlation decays quickly. Small differences between linear and areal dynamic strains at 1‐Hz suggest poor signal‐to‐noise or localized strain that is perturbed by shallow heterogeneities compare to the average strain propagating across the geophone array. The implication is that around 1‐Hz, straight fiber DAS is measuring axial strain along the fiber and can provide good approximations to translational particle motions. However, above 1‐Hz, DAS becomes more sensitive to shallow velocity gradients that can be beneficial for geophysical imaging yet becomes a limitation for traditional seismic analysis methods depending on absolute amplitude and phase from translational particle motions.

58 GEOSCIENCES↗

DOE OSTI2025

Influence of counterion substitution on the properties of imidazolium-based ionic liquid clusters

Due to their unique physiochemical properties that may be tailored for specific purposes, ionic liquids (ILs) have been investigated for various applications, including chemical separations, catalysis, energy storage, and space propulsion. The different cations and anions comprising ILs may be selected to optimize a range of desired properties, such as thermal stability, ionic conductivity, and volatility, leading to the designation of certain ILs as designer “green” solvents. The effect of counterions on the properties of ILs is of both fundamental scientific interest and technological importance. Herein, we report a systematic experimental and theoretical investigation of the size, charge, stability toward dissociation, and geometric/electronic structure of 1-ethyl-3-methyl imidazolium (EMIM)-based IL clusters containing two different atomic counterions (i.e., bromide [Br − ] and iodide [I − ]). This work extends our studies of EMIM + cations with atomic chloride (Cl − ) and molecular tetrafluoroborate (BF 4 − ) anions reported previously by Baxter et al. [Chem. Mater. 34, 2612 (2022)] and Zhang et al . [J. Phys. Chem. Lett. 11, 6844 (2020)], respectively. Distributions of anionic IL clusters were generated in the gas phase using electrospray ionization and characterized by high mass resolution mass spectrometry, energy-resolved collision-induced dissociation, and negative ion photoelectron spectroscopy experiments. The experimental results reveal anion-dependent trends in the size distribution, relative abundance, ionic charge state, stability toward dissociation, and electron binding energies of the IL clusters. Complementary global optimization theory provides molecular-level insights into the bonding and electronic structure of a selected subset of clusters, including their low energy structures and electrostatic potential maps, and how these fundamental characteristics are influenced by anion substitution. Collectively, our findings demonstrate how the fundamental properties of ILs, which determine their suitability for many applications, may be tuned by substituting counterions. These observations are critical in the sub-nanometer cluster size regime where phenomena do not scale predictably to the bulk phase, and each atom counts toward determining behavior.

cluster↗

DOE OSTI2022

Blind Benchmark Exercise for Spent Nuclear Fuel Decay Heat

The decay heat rate of five spent nuclear fuel assemblies of the pressurized water reactor type were measured by calorimetry at the interim storage for spent nuclear fuel in Sweden. Calculations of the decay heat rate of the five assemblies were performed by 20 organizations using different codes and nuclear data libraries resulting in 31 results for each assembly, spanning most of the current state-of-the-art practice. The calculations were based on a selected subset of information, such as reactor operating history and fuel assembly properties. The relative difference between the measured and average calculated decay heat rate ranged from 0.6% to 3.3% for the five assemblies. The standard deviation of these relative differences ranged from 1.9% to 2.4%.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Compressing deep neural networks on FPGAs to binary and ternary precision with hls4ml

We present the implementation of binary and ternary neural networks in the hls4ml library, designed to automatically convert deep neural network models to digital circuits with FPGA firmware. Starting from benchmark models trained with floating point precision, we investigate different strategies to reduce the network's resource consumption by reducing the numerical precision of the network parameters to binary or ternary. We discuss the trade-off between model accuracy and resource consumption. In addition, we show how to balance between latency and accuracy by retaining full precision on a selected subset of network components. As an example, we consider two multiclass classification tasks: handwritten digit recognition with the MNIST data set and jet identification with simulated proton-proton collisions at the CERN Large Hadron Collider. The binary and ternary implementation has similar performance to the higher precision implementation while using drastically fewer FPGA resources.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Bayesian model averaging for analysis of lattice field theory results

Statistical modeling is a key component in the extraction of physical results from lattice field theory calculations. Although the general models used are often strongly motivated by physics, many model variations can frequently be considered for the same lattice data. Model averaging, which amounts to a probability-weighted average over all model variations, can incorporate systematic errors associated with model choice without being overly conservative. We discuss the framework of model averaging from the perspective of Bayesian statistics, and give useful formulae and approximations for the particular case of least-squares fitting, commonly used in modeling lattice results. In addition, we frame the common problem of data subset selection (e.g. choice of minimum and maximum time separation for fitting a two-point correlation function) as a model selection problem and study model averaging as a straightforward alternative to manual selection of fit ranges. Numerical examples involving both mock and real lattice data are given.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗