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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Multiclass classification experiments

We seek a multiclass classifier that can satisfy the following requirements. 1. Predict among at least three classes. 2. Handle a moderately large number of correlated predictors. 3. Handle mixed categorical and continuous predictors. 4. Handle missing values (in some way). 5. Be trained with about n = 1,000 responses, and 6. Quantify prediction uncertainty. Based on 5. above, it is assumed that accuracy of prediction is paramount (relative to, say, runtime). All methods considered in this document take on the order of minutes (most take seconds) on a 2.8 GHz Quad-Core Intel Core i7 processor with 16GB RAM. Secondly, quantification of uncertainty is assumed to be a secondary task, since, with this small data size, resampling methods (i.e. bootstrapping) are possible. Further studies should quantify the feasibility and accuracy of resampling methods, and/or other methods, for quantifying uncertainty. R was used for all software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Invertible Temper Modeling using Normalizing Flows and the Effects of Structure Preserving Loss

Advanced manufacturing research and development is typically small-scale, owing to costly experiments associated with these novel processes. Deep learning techniques could help accelerate this development cycle but frequently struggle in small-data regimes like the advanced manufacturing space. While prior work has applied deep learning to modeling visually plausible advanced manufacturing microstructures, little work has been done on data-driven modeling of how microstructures are affected by heat treatment, or assessing the degree to which synthetic microstructures are able to support existing workflows. We propose to address this gap by using invertible neural networks (normalizing flows) to model the effects of heat treatment, e.g., tempering. The model is developed using scanning electron microscope imagery from samples produced using shear-assisted processing and extrusion (ShAPE) manufacturing. This approach not only produces visually and topologically plausible samples, but also captures information related to a sample’s material properties or experimental process parameters. We also demonstrate that topological data analysis, used in prior work to characterize microstructures, can also be used to stabilize model training, preserve structure, and improve downstream results. We assess directions for future work and identify our approach as an important step towards end-to-end deep learning system for accelerating advanced manufacturing research and development.

Howland, Sylvia↗
DOE OSTI2023

Desmearing small-angle scattering data by central moment expansions

This article proposes a robust method for desmearing 1D small-angle scattering (SAS) intensity profiles. Using the central-moment-expansion technique, smearing in SAS intensity profiles is achieved in a model-free manner, eliminating the need for presumptive input during the desmearing. This innovative approach enables data analysis of SAS data without the resolution being convoluted with the structural model, thereby facilitating faster implementation and performance of fitting functions directly from the scattering models.

42 ENGINEERING↗
DOE OSTI2020

Classifying and analyzing small-angle scattering data using weighted k nearest neighbors machine learning techniques

A consistent challenge for both new and expert practitioners of small-angle scattering (SAS) lies in determining how to analyze the data, given the limited information content of said data and the large number of models that can be employed. Machine learning (ML) methods are powerful tools for classifying data that have found diverse applications in many fields of science. Here, ML methods are applied to the problem of classifying SAS data for the most appropriate model to use for data analysis. The approach employed is built around the method of weighted k nearest neighbors (wKNN), and utilizes a subset of the models implemented in the SasView package (https://www.sasview.org/) for generating a well defined set of training and testing data. The prediction rate of the wKNN method implemented here using a subset of SasView models is reasonably good for many of the models, but has difficulty with others, notably those based on spherical structures. A novel expansion of the wKNN method was also developed, which uses Gaussian processes to produce local surrogate models for the classification, and this significantly improves the classification accuracy. Further, by integrating a stochastic gradient descent method during post-processing, it is possible to leverage the local surrogate model both to classify the SAS data with high accuracy and to predict the structural parameters that best describe the data. The linking of data classification and model fitting has the potential to facilitate the translation of measured data into results for both novice and expert practitioners of SAS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Quantifying dispersity in size and shape of nanoparticles from small-angle scattering data using machine learning based CREASE

Here, we use machine learning (ML) enhanced computational reverse engineering analysis of scattering experiments (CREASE) to interpret small-angle X-ray scattering (SAXS) data obtained from a system of nanoparticles without a priori knowledge of their exact shapes (e.g. spheres or ellipsoids), sizes (0.5–50 nm) and distributions. The SAXS measurements yielded three categories of scattering profiles exhibiting 'strong', 'weak' and 'no' features. Diminishing features (e.g. broadening or disappearing peaks) in scattering profiles have always been attributed to the presence of significant dispersity in the system. Such featureless SAXS data are not suitable for traditional analysis using analytical models. If one were to fit a relevant analytical model (e.g. the lmfit analytical model for polydisperse spheres) to these 'weak' and 'no' SAXS profiles from our nanoparticle systems, one would obtain non-unique interpretations of the data. Relying on electron microscopy to identify the distributions of nanoparticle shapes and sizes is also unfeasible, especially in high-throughput synthesis and characterization loops. In such situations, to identify the distributions of particle sizes and shapes that could be present in the sample, one must rely on methods like ML-CREASE to interpret the data quickly and output all relevant interpretations about the structure present in the system. The ML-CREASE optimization loop takes the experimental scattering profile as input and outputs multiple candidate solutions whose computed scattering profiles match the SAXS profile input. The ML-CREASE method outputs distributions of relevant structural features, such as the volume fraction of the nanoparticles in the system and the mean and standard deviation of the particle size and aspect ratio, assuming a type of distribution (e.g. normal, log-normal) for size and aspect ratio. We find that, for the SAXS profiles analyzed here, accounting for the shape dispersity along with size dispersity of the nanoparticles using ML-CREASE improved the match between the computed scattering profiles and input experimental profiles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data

Abstract BindingDB (bindingdb.org) is a public, web-accessible database of experimentally measured binding affinities between small molecules and proteins, which supports diverse applications including medicinal chemistry, biochemical pathway annotation, training of artificial intelligence models and computational chemistry methods development. This update reports significant growth and enhancements since our last review in 2016. Of note, the database now contains 2.9 million binding measurements spanning 1.3 million compounds and thousands of protein targets. This growth is largely attributable to our unique focus on curating data from US patents, which has yielded a substantial influx of novel binding data. Recent improvements include a remake of the website following responsive web design principles, enhanced search and filtering capabilities, new data download options and webservices and establishment of a long-term data archive replicated across dispersed sites. We also discuss BindingDB’s positioning relative to related resources, its open data sharing policies, insights gleaned from the dataset and plans for future growth and development.

Liu, Tiqing↗
DOE OSTI2025

Desmearing small-angle scattering data by central moment expansions of instrument resolution

This study introduces an enhanced numerical technique tailored specifically for refining 1D small-angle scattering (SAS) intensity profiles affected by smearing. Our primary objective is to address the resolution blurring commonly encountered in SAS data, particularly in systems with clearly defined correlation peaks whose spread aligns with the width of the resolution function at corresponding Q positions. Unlike previous approaches that expanded the SAS intensity using central moment expansion, the new method focuses on expanding the resolution function itself, thus eliminating artificial oscillations observed in smeared spectra due to limitations inherent in our earlier algorithm. This method is straightforward to implement, computationally efficient and consistently performs well in numerical benchmarking. To illustrate its effectiveness, we present a case study of a lamellar phase characterized by distinct peaks in its small-angle neutron scattering intensities.

central moment expansions↗
DOE OSTI2020

SAS PDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data

SASPDF, a method for characterizing the structure of nanoparticle assemblies (NPAs), is presented. The method is an extension of the atomic pair distribution function (PDF) analysis to the small-angle scattering (SAS) regime. The PDFgetS3 software package for computing the PDF from SAS data is also presented. An application of the SASPDF method to characterize structures of representative NPA samples with different levels of structural order is then demonstrated. The SASPDF method quantitatively yields information such as structure, disorder and crystallite sizes of ordered NPA samples. The method was also used to successfully model the data from a disordered NPA sample. The SASPDF method offers the possibility of more quantitative characterizations of NPA structures for a wide class of samples.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Validation of FAST.Farm Against Full-Scale Turbine SCADA Data for a Small Wind Farm

FAST.Farm is a new midfidelity engineering tool developed by the National Renewable Energy Laboratory targeted at accurately and efficiently predicting wind turbine power production and structural loading in wind farm settings, including wake interactions between turbines. FAST.Farm is based on some of the principles of the Dynamic Wake Meandering model—including passive tracer modeling of wake meandering—but addresses many of the limitations of previous Dynamic Wake Meandering (DWM) implementations. Previous FAST.Farm verification studies show the similarities and differences between FAST.Farm and large-eddy simulations for rigid and flexible turbines. In this validation study, FAST.Farm turbine responses are compared to multiturbine measurements from a subset of a full-scale wind farm. FAST.Farm predictions of turbine generator power, rotor speed, and blade pitch for five-turbine simulations are compared to supervisory control and data acquisition results. Results reveal that FAST.Farm generator power mean and standard deviation results reasonably match measured data for upstream and downstream turbines, as well as the mean rotor speed and blade pitch above rated wind speeds. However, FAST.Farm generally underpredicts the mean rotor speed and overpredicts the mean blade pitch below rated operation. These errors are likely related to inaccuracies in the generic controller simulated. Despite controller differences, FAST.Farm predicts the same overall relative rotor power trends for all waked turbines at all wind speeds.

17 WIND ENERGY↗
DOE OSTI2024

Data collected using small uncrewed aircraft systems during the TRacking Aerosol Convection interactions ExpeRiment (TRACER)

Abstract. The main goal of the TRacking Aerosol Convection interactions ExpeRiment (TRACER) project was to further understand the role that regional circulations and aerosol loading play in the convective cloud life cycle across the greater Houston, Texas, area. To accomplish this goal, the United States Department of Energy and research partners collaborated to deploy atmospheric observing systems across the region. Cloud and precipitation radars, radiosondes, and air quality sensors captured atmospheric and cloud characteristics. A dense lower-atmospheric dataset was developed using ground-based remote sensors, a tethersonde, and uncrewed aerial systems (UASs). TRACER-UAS is a subproject that deployed two UAS platforms to gather high-resolution observations in the lower atmosphere between 1 June and 30 September 2022. The University of Oklahoma CopterSonde and the University of Colorado Boulder RAAVEN (Robust Autonomous Aerial Vehicle – Endurant Nimble) were flown at two coastal locations between the Gulf of Mexico and Houston. The University of Colorado Boulder RAAVEN gathered measurements of atmospheric thermodynamic state, winds and turbulence, and aerosol size distribution. Meanwhile, the University of Oklahoma CopterSonde system operated on a regular basis to resolve the vertical structure of the thermodynamic and kinematic state. Together, a complementary dataset of over 200 flight hours across 61 d was generated, and data from each platform proved to be in strong agreement. In this paper, the platforms and respective data collection and processing are described. The dataset described herein provides information on boundary layer evolution, the sea breeze circulation, conditions prior to and nearby deep convection, and the vertical structure and evolution of aerosols. The quality-controlled TRACER-UAS observations from the CopterSonde and RAAVEN can be found at https://doi.org/10.5439/1969004 (Lappin, 2023) and https://doi.org/10.5439/1985470 (de Boer, 2023), respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Small experiment, Big Data: the data production of the Muon $g-2$ Experiment

The Muon $g-2$ Experiment at Fermilab aims to measure the muon anomalous magnetic moment with the unprecedented precision of 140 parts per billion (ppb). In April 2021 the collaboration published the first measurement, based on the first year of data taking. The result confirmed the previous experiment at Brookhaven National Laboratory (BNL), and increased the long-standing tension with the Standard Model prediction to 4.2 $\sigma$. The experiment is now running the sixth year of data acquisition of positive muon data, having accumulated a total of $\sim$19 times the statistics of the BNL experiment. A collaboration-wide effort is now in place to help produce the multi-petabyte-sized data sets, a challenge typically faced by much bigger experiments. Having a quick production turnaround time is of critical importance in order to achieve a timely analysis and publication schedule. In this paper I will describe the production workflow, the former and current challenges, the resources, tools, and the future prospects of the Muon $g-2$ Experiment.

Girotti, Paolo↗
DOE OSTI2021

Primary Velocity and Orbital Phase Effects on Planetary Detectability from Small Epoch Number Data Sets

Cross-correlation analyses of high-resolution spectroscopic data have recently shown great success in directly detecting planetary signals and enabling the characterization of their atmospheres. One such technique aims to observe a system at multiple epochs and combine the measured planetary radial velocities from each epoch into a measurement of the planetary Keplerian orbital velocity K {sub p}, constituting a direct detection of the planetary signal. Recent work has shown that in few-epoch (∼5) data sets, unintended structure can arise at a high level, obscuring the planetary detection. In this work, we look to simulations to examine whether there are ways to reduce this structured noise in few-epoch data sets by careful planning of observations. The choice of observation date allows observers to select the primary (stellar) velocity through a set systemic velocity and chosen barycentric velocity and the planetary orbital phase so we focus on the effects of these two parameters. We find that epochs taken when the primary velocity is near zero and the stellar lines remain relatively fixed to the telluric rest-frame greatly reduce the level of structured noise and allow for much stronger planetary detections, on average more than twice the significance of detections made with epochs using randomly selected primary velocities. Following these results, we recommend that observers looking to build up high-resolution multi-epoch data sets target nights when their system has a near-zero primary velocity.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗