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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Machine Learning assisted optimization and parameter space exploration dataset of spin ice Hamiltonian

This repository contains both simulated and experimental structure factor data for the data challenge involving the inverse scattering problem. The simulated data were generated during a machine-learning-assisted optimization routine described in ref[1]. The experimental structure factor was measured on a rare-earth oxide, Dy2Ti2O7 using diffuse neutron scattering from time-of-flight techniques on the CORELLI instrument at the Spallation Neutron Source, Oak Ridge National Laboratory. A Metropolis Monte Carlo code implemented to run in a High-performance computing setting was used to calculated simulated structure factors for the spin-ice Hamiltonian at 680 mK, which is the same temperature as for the experimental data. The total size of all the files in this repository is 5.12 GB. A detailed description of the files is given below. ExperimentalData_630mK.dat – A linearized version of 3-dimensional experimental data of size 61×81×21. This data was processed to remove an estimation of non-magnetic background, including nuclear scattering signal and instrumentation background. Parameters.dat – 6700 samples were evaluated over the 4-dimensional parameter space (J_1, J_2, J_3 and J_(3^' )). There is an additional parameter, D in the spin Hamiltonian to mimic the dipolar interaction between magnetic ions. However, this parameter, D was fixed to a value determined by prior work. This file contains five columns for the parameters J_1, J_2, J_3, J_(3^' ) and D respectively. 3D_Simulation_Data.dat – The simulated structure factor, S(Q) data are included in this file. Each raw contains a linearized array of 3D volumes of S(Q) calculated for the parameter set given in the corresponding row of the file Parameters.dat. The size of the volume data was matched to the experimental data. Qx(h,-h,0).dat, Qy(k,k,-2k).dat, Qz(l,l,l).dat – These files contain the h, k, and l values along with the reciprocal vectors [h,-h,0], [k,k,-2k] and [l,l,l] respectively.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Post-Flight Estimation of Motion of Space Structures: Part 1

A computer program estimates the relative positions and orientations of two space structures from data on the angular positions and distances of fiducial objects on one structure as measured by a target tracking electronic camera and laser range finders on another structure. The program is written specifically for determining the relative alignments of two antennas, connected by a long truss, deployed in outer space from a space shuttle. The program is based partly on transformations among the various coordinate systems involved in the measurements and on a nonlinear mathematical model of vibrations of the truss. The program implements a Kalman filter that blends the measurement data with data from the model. Using time series of measurement data from the tracking camera and range finders, the program generates time series of data on the relative position and orientation of the antennas. A similar program described in a prior NASA Tech Briefs article was used onboard for monitoring the structures during flight. The present program is more precise and designed for use on Earth in post-flight processing of the measurement data to enable correction, for antenna motions, of scientific data acquired by use of the antennas.

Brugarolas, Paul↗
DOE OSTI2018

Epi Archive: Automated Synthesis of Global Notifiable Disease Data

ObjectiveLANL has built software that automatically collects global notifiable disease data, synthesizes the data, and makes it available to humans and computers within the Biosurveillance Ecosystem (BSVE) as a novel data stream. These data have many applications including improving the prediction and early warning of disease events.IntroductionMost countries do not report national notifiable disease data in a machine-readable format. Data are often in the form of a file that contains text, tables and graphs summarizing weekly or monthly disease counts. This presents a problem when information is needed for more data intensive approaches to epidemiology, biosurveillance and public health.While most nations likely store incident data in a machine-readable format, governments are often hesitant to share data openly for a variety of reasons that include technical, political, economic, and motivational issues1.A survey conducted by LANL of notifiable disease data reporting in over fifty countries identified only a few websites that report data in a machine-readable format. The majority (>70%) produce reports as PDF files on a regular basis. The bulk of the PDF reports present data in a structured tabular format, while some report in natural language.The structure and format of PDF reports change often; this adds to the complexity of identifying and parsing the desired data. Not all websites publish in English, and it is common to find typos and clerical errors.LANL has developed a tool, Epi Archive, to collect global notifiable disease data automatically and continuously and make it uniform and readily accessible.MethodsWe conducted a survey of the national notifiable disease reporting systems notating how the data are reported and in what formats. We determined the minimal metadata that is required to contextualize incident counts properly, as well as optional metadata that is commonly found.The development of software to regularly ingest notifiable disease data and make it available involves three or four main steps: scraping, detecting, parsing and persisting.Scraping: we examine website design and determine reporting mechanisms for each country/website, as well as what varies across the reporting mechanisms. We then designed and wrote code to automate the downloading of the data for each country. We store all artifacts presented as files (PDF, XLSX, etc.) in their original form, along with appropriate metadata for parsing and data provenance.Detecting: This step is required when parsing structured non-machine-readable data such as tabular data in PDF files. We combined the Nurminen methodology of PDF table detection with in-house heuristics to find the desired data within PDF reports2.Parsing: We determined what to extract from each dataset and parsed these data into uniform data structures, correctly accommodating the variations in metadata (e.g., time interval definitions) and the various human languages.Persisting: We store the data in the Epi Archive database and make it available on the internet and through the BSVE. The data is persisted into a structured and normalized SQL database.ResultsThe Epi Archive tool currently contains national and/or subnational notifiable disease data from twenty nations. When a user accesses the Epi Archive site, they are prompted with four fields: country, subregion, disease of interest, and date duration. Upon form submission, a time series is generated from the users’ specifications. The generated graph can then be downloaded into a CSV file if a user is interested in performing personal analysis. Additionally, the data from Epi Archive can be reached through a REST API (Representational State Transfer Application Programming Interface).ConclusionsLANL, as part of a currently funded DTRA effort, is automatically and continually collecting global notifiable disease data. While 20 nations are in production, more are being brought online in the near future. These data are already being utilized and will have many applications including improving the prediction and early warning of disease events.References[1] van Panhuis WG, Paul P, Emerson C, et al. A systematic review of barriers to data sharing in public health. BMC Public Health. 2014. 14:1144. doi:10.1186/1471-2458-14-1144[2] Nurminen, Anssi. "Algorithmic extraction of data in tables in PDF documents." (2013).

Khalsa, Hari S.↗
DOE OSTI2024

Power generation forecasting for solar plants based on Dynamic Bayesian networks by fusing multi-source information

A Dynamic Bayesian network (DBN) model for solar power generation forecasting in solar plants is proposed in this paper. The key idea is to fuse sensor data, operational indicators, meteorological data, lagged output power information, and model errors for more accurate short-term (e.g., hours) and mid-term (e.g., days to weeks) power generation forecasting. The proposed DBN augments automated data-driven structure learning with expert knowledge encoding using continuous and categorical data given constraints to represent causal relationships within a solar inverter system. Additionally, an error compensation mechanism is proposed to capture temporal fluctuation. The effectiveness of the DBN on solar power generation forecasting was evaluated by rolling window analysis with one-year testing data collected from a local solar plant. The proposed DBN is compared with four state-of-art methods including support-vector regression (SVR), k-nearest neighbors (kNN), artificial neural network (ANN), and long short-term memory (LSTM) models. The result show that the proposed DBN achieves better accuracy in general, and it is not as data-hungry as some neural network-based models. The proposed DBN is also shown to have robust and consistent forecasting power with different forecasting horizons. The accuracy is 92% - 95% from one hour to one week ahead forecasting.

14 SOLAR ENERGY↗
DOE OSTI2019

Acridine form IX

We report a new polymorph of acridine, C 13 H 9 N, denoted form IX, obtained as thin needles by slow evaporation of a toluene solution. The structure was solved and refined from powder X-ray data. The structures of five unsolvated forms were previously known, but this is only the second with one molecule in the asymmetric unit. The melting point [differential scanning calorimetry (DSC) onset] and heat of fusion are 108.8 (3) °C and 19.2 (4) kJ mol −1 , respectively.

Stephens, Peter W. (ORCID:0000000283117305)↗
DOE OSTI2024

County Level Annual Population Projections for SSP3 and SSP5

This dataset consist of annual (2020-2100) county-level population projections for the United States (U.S.) for Shared Socioeconomic Pathways (SSPs) 3 and 5. The original decadal state-level data is used as an input to the gridded population data model to downscale the state-level projections for each SSP to a 1 km grid. The 1 km data is then aggregated to the county-level using the 2020 TIGER/Line county shapefiles from the U.S. Census Bureau. The two data files are shared as .csv files with the following structure: Rows = Data for individual counties which are identified using their Federal Information Processing Standard (FIPS) code. The FIPS code is stored in the first column. Columns = Each year from 2020-2100 is an individual column. For easier reference, the state name associated with each row is stored in the last column. Values in each cell are the downscaled estimated population for that county-year combination. Values are fractional due to the weighting scheme used in the downscaling. The paper and model source code cited in the "Related Works" section describes the initial source of the population projections.

FIPS↗
NASA NTRS2015

Data Recipes: Toward Creating How-To Knowledge Base for Earth Science Data

Both the diversity and volume of Earth science data from satellites and numerical models are growing dramatically, due to an increasing population of measured physical parameters, and also an increasing variety of spatial and temporal resolutions for many data products. To further complicate matters, Earth science data delivered to data archive centers are commonly found in different formats and structures. NASA data centers, managed by the Earth Observing System Data and Information System (EOSDIS), have developed a rich and diverse set of data services and tools with features intended to simplify finding, downloading, and working with these data. Although most data services and tools have user guides, many users still experience difficulties with accessing or reading data due to varying levels of familiarity with data services, tools, and or formats. The data recipe project at Goddard Earth Science Data and Information Services Center (GES DISC) was initiated in late 2012 for enhancing user support. A data recipe is a How-To online explanatory document, with step-by-step instructions and examples of accessing and working with real data (http:disc.sci.gsfc.nasa.govrecipes). The current suite of recipes has been found to be very helpful, especially to first-time-users of particular data services, tools, or data products. Online traffic to the data recipe pages is significant, even though the data recipe topics are still limited. An Earth Science Data System Working Group (ESDSWG) for data recipes was established in the spring of 2014, aimed to initiate an EOSDIS-wide campaign for leveraging the distributed knowledge within EOSDIS and its user communities regarding their respective services and tools. The ESDSWG data recipe group is working on an inventory and analysis of existing data recipes and tutorials, and will provide guidelines and recommendation for writing and grouping data recipes, and for cross linking recipes to data products. This presentation gives an overview of the data recipe activites at GES DISC and ESDSWG. We are seeking requirements and input from a broader data user community to establish a strong knowledge base for Earth science data research and application implementations.

data recipe↗
DOE OSTI2015

The value of protein structure classification information-Surveying the scientific literature

The Structural Classification of Proteins (SCOP) and Class, Architecture, Topology, Homology (CATH) databases have been valuable resources for protein structure classification for over 20 years. Development of SCOP (version 1) concluded in June 2009 with SCOP 1.75. The SCOPe (SCOP-extended) database offers continued development of the classic SCOP hierarchy, adding over 33,000 structures. We have attempted to assess the impact of these two decade old resources and guide future development. To this end, we surveyed recent articles to learn how structure classification data are used. Of 571 articles published in 2012-2013 that cite SCOP, 439 actually use data from the resource. We found that the type of use was fairly evenly distributed among four top categories: A) study protein structure or evolution (27% of articles), B) train and/or benchmark algorithms (28% of articles), C) augment non-SCOP datasets with SCOP classification (21% of articles), and D) examine the classification of one protein/a small set of proteins (22% of articles). Most articles described computational research, although 11% described purely experimental research, and a further 9% included both. We examined how CATH and SCOP were used in 158 articles that cited both databases: while some studies used only one dataset, the majority used data from both resources. Protein structure classification remains highly relevant for a diverse range of problems and settings.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2005

Tools and Data Services from the NASA Earth Satellite Observations for Climate Applications

Climate science and applications require access to vast amounts of archived high quality data, software tools and services for data manipulation and information extraction. These on the other hand require gaining detailed understanding of the data's internal structure and physical implementation to data reduction, combination and data product production. This time-consuming task must be undertaken before the core investigation can begin and is an especially difficult challenge when science objectives require users to deal with large multi-sensor data sets of different formats, structures, and resolutions. In order to address these issues the Goddard Space Flight Center (GSFC) Earth Sciences (GES), Data and Information Service Center (DISC) Distributed Active Archive Center (DAAC) has made great progress in facilitating science and applications research by developing innovative tools and data services applied to the Earth sciences atmospheric and climate data. The GES/DISC/DAAC has successfully implemented and maintained a long-term climate satellite data archive and developed tools and services to a variety of atmospheric science missions including AIRS, AVHRR, MODIS, SeaWiFS, SORCE, TOMS, TOVS, TRMM, and UARS and Aura instruments providing researchers with excellent opportunities to acquire accurate and continuous atmospheric measurements. Since the number of climate science products from these various missions is steadily increasing as a result of more sophisticated sensors and new science algorithms, the main challenge for data centers like the GES/DISC/DAAC is to guide users through the variety of data sets and products, provide tools to visualize and reduce the volume of the data and secure uninterrupted and reliable access to data and related products. This presentation will describe the effort at the GES/DISC/DAAC to build a bridge between multi-sensor data and the effective scientific use of the data, with an emphasis on the heritage satellite observations and science products for climate applications. The intent is to inform users of the existence of this large collection of data and products; suggest starting points for cross-platform science projects and data mining activities and provide data services and tools information. More information about the GES/DISC/DAAC satellite data and products, tools, and services can be found at http://daac.gsfc.nasa.gov.

Vicente, Gilberto A.↗
NASA NTRS1986

Polyphase thrust tectonic in the Barberton greenstone belt

In the circa 3.5 by-old Barberton greenstone belt, the supracrustal rocks form a thick and strongly deformed thrust complex. Structural studies in the southern part of the belt have shown that 2 separate phases of over-thrusting (D sub 1 and D sub 2) successively dismembered the original stratigraphy. Thrust nappes were subsequently refolded during later deformations (D sub 3 and D sub 4). This report deals with the second thrusting event which, in the study region appears to be dominant, and (unlike the earlier thrusting), affects the entire supracrustal pile. The supracrustal rocks form a predominantly NE/SW oriented, SE dipping tectonic fan (the D sub 2 fan) in which tectonic slices of ophiolitic-like rocks are interleaved with younger sedimentary sequences of the Diepgezet and malalotcha groups. Structural and sedimentological data indicate that the D sub 2 tectonic fan was formed during a prolonged, multi-stage regional horizontal shortening event during which several types of internal deformation mechanisms were successively and/or simultaneously active. Movement appears to have been predominantly to the NW and to the N. During D sub 2, periods of quiescence and sedimentation followed periods of thrust propagation. Although the exact kinematics which led to the formation of this fan is not yet known, paleoenvironmental interpretations together with structural data suggest that D sub 2 was probably related to (an) Archean collision(s).

Paris, I. A.↗
DOE OSTI2017

Structural insights into substrate and inhibitor binding sites in human indoleamine 2,3-dioxygenase 1

Human indoleamine 2,3-dioxygenase 1 (hIDO1) is an attractive cancer immunotherapeutic target owing to its role in promoting tumoral immune escape. However, drug development has been hindered by limited structural information. Here, we report the crystal structures of hIDO1 in complex with its substrate, Trp, an inhibitor, epacadostat, and/or an effector, indole ethanol (IDE). The data reveal structural features of the active site (Sa) critical for substrate activation; in addition, they disclose a new inhibitor-binding mode and a distinct small molecule binding site (Si). Structure-guided mutation of a critical residue, F270, to glycine perturbs the Si site, allowing structural determination of an inhibitory complex, where both the Sa and Si sites are occupied by Trp. The Si site offers a novel target site for allosteric inhibitors and a molecular explanation for the previously baffling substrate-inhibition behavior of the enzyme. Taken together, the data open exciting new avenues for structure-based drug design.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Nuclear Data Sheets for A = 183

Evaluated nuclear structure and decay data for all nuclides with mass number A=183 (Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb) are presented here. At, Po and Fr have not yet been observed, but for prediction of ground state and/or isomer properties see, e.g., 2015Bh08 (At, Fr), 2013Ba41 (Tl), 2013Ho05 (Po). This evaluation includes structure and decay data information available by 15 April 2015 and supersedes that by R.B. Firestone published in Nuclear Data Sheets65, 589 (1992) (literature cutoff 9 January 1991), and subsequent revisions by C.M. Baglin for {sup 183}Au in ENSDF database (literature cutoff 13 March 1999), {sup 183}Hg in Nuclear Data Sheets91, 117 (2000) (literature cutoff 25 September 2000), {sup 183}Tl in Nuclear Data Sheets95, 49 (2002) (literature cutoff 1 January 2002) and {sup 183}Pb in ENSDF (literature cutoff 6 January 2003). Since the prior Nuclear Data Sheets publication of this mass chain: {sup 183}Yb (2012Ku26) and {sup 183}Pb (2006An11, 2006Se18, 2007De09, 2009Se13) have been observed; our knowledge of high–spin states has been significantly expanded for {sup 183}Ta (2009Sh17), {sup 183}W (1999Sa60), {sup 183}Re (1998Ha51, 2001Sh41), {sup 183}Au (2002Jo18, 2005So01) and {sup 183}Tl (2001Mu26, 2004Ra28); a large amount of new structure information for {sup 183}W has been obtained from transfer reactions (1997Pr02, 2011Bo09), (n,n'γ) (1993Pr09) and thermal neutron capture (1993Pr09, 1997Pr02, 2011Bo09, 2014Hu02), as well as from the two–photon cascade study by 2005Su29.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Reaching the potential of electron diffraction

Microcrystal electron diffraction (MicroED) is an emerging structural technique in which submicron crystals are used to generate diffraction data for structural studies. Structures allow for the study of molecular-level architecture and drive hypotheses about modes of action, mechanisms, dynamics, and interactions with other molecules. Combining cryoelectron microscopy (cryo-EM) instrumentation with crystallographic techniques, MicroED has led to three-dimensional structural models of small molecules, peptides, and proteins and has generated tremendous interest due to its ability to use vanishingly small crystals. In this perspective, we describe the current state of the field for MicroED methodologies, including making and detecting crystals of the appropriate size for the technique, as well as ways to best handle and characterize these crystals. Our perspective provides insight into ways to unlock the full range of potential for MicroED to access previously intractable samples and describes areas of future development.

3D ED↗
DOE OSTI2026

Deep nonparametric estimation of operators between infinite dimensional spaces

Learning operators between infinitely dimensional spaces is an important learning task arising in machine learning, imaging science, mathematical modeling and simulations, etc. This paper studies the nonparametric estimation of Lipschitz operators using deep neural networks. Non-asymptotic upper bounds are derived for the generalization error of the empirical risk minimizer over a properly chosen network class. Under the assumption that the target operator exhibits a low dimensional structure, our error bounds decay as the training sample size increases, with an attractive fast rate depending on the intrinsic dimension in our estimation. Our assumptions cover most scenarios in real applications and our results give rise to fast rates by exploiting low dimensional structures of data in operator estimation. We also investigate the influence of network structures (e.g., network width, depth, and sparsity) on the generalization error of the neural network estimator and propose a general suggestion on the choice of network structures to maximize the learning efficiency quantitatively.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2009

HRP Data Accessibility Current Status

Overview of talk: a) Content of Human Life Science data; b) Data archive structure; c) Applicable legal documents and policies; and d) Methods for data access. Life Science Data Archive (LSDA) contains research data from NASA-funded experiments, primarily data from flight experiments and ground analog data collected at NASA facilities. Longitudinal Study of Astronaut Health (LSAH) contains electronic health records (medical data) of all astronauts, including mission data. Data are collected for clinical purposes. Clinical data are analyzed by LSAH epidemiologists to identify trends in crew health and implement changes in pre-, in-, or post-flight medical care.

Sams, Clarence↗
NASA NTRS2006

NASA Tech Briefs, June 2006

Topics covered include: Magnetic-Field-Response Measurement-Acquisition System; Platform for Testing Robotic Vehicles on Simulated Terrain; Interferometer for Low-Uncertainty Vector Metrology; Rayleigh Scattering for Measuring Flow in a Nozzle Testing Facility; "Virtual Feel" Capaciflectors; FETs Based on Doped Polyaniline/Polyethylene Oxide Fibers; Miniature Housings for Electronics With Standard Interfaces; Integrated Modeling Environment; Modified Recursive Hierarchical Segmentation of Data; Sizing Structures and Predicting Weight of a Spacecraft; Stress Testing of Data-Communication Networks; Framework for Flexible Security in Group Communications; Software for Collaborative Use of Large Interactive Displays; Microsphere Insulation Panels; Single-Wall Carbon Nanotube Anodes for Lithium Cells; Tantalum-Based Ceramics for Refractory Composites; Integral Flexure Mounts for Metal Mirrors for Cryogenic Use; Templates for Fabricating Nanowire/Nanoconduit- Based Devices; Measuring Vapors To Monitor the State of Cure of a Resin; Partial-Vacuum-Gasketed Electrochemical Corrosion Cell; Theodolite Ring Lights; Integrating Terrain Maps Into a Reactive Navigation Strategy; Reducing Centroid Error Through Model-Based Noise Reduction; Adaptive Modeling Language and Its Derivatives; Stable Satellite Orbits for Global Coverage of the Moon; and Low-Cost Propellant Launch From a Tethered Balloon

Source record↗
DOE OSTI2024

Deep Nonparametric Estimation of Operators between Infinite Dimensional Spaces

Learning operators between infinitely dimensional spaces is an important learning task arising in machine learning, imaging science, mathematical modeling and simulations, etc. This paper studies the nonparametric estimation of Lipschitz operators using deep neural networks. Non-asymptotic upper bounds are derived for the generalization error of the empirical risk minimizer over a properly chosen network class. Under the assumption that the target operator exhibits a low dimensional structure, our error bounds decay as the training sample size increases, with an attractive fast rate depending on the intrinsic dimension in our estimation. Our assumptions cover most scenarios in real applications and our results give rise to fast rates by exploiting low dimensional structures of data in operator estimation. We also investigate the influence of network structures (e.g., network width, depth, and sparsity) on the generalization error of the neural network estimator and propose a general suggestion on the choice of network structures to maximize the learning efficiency quantitatively.

97 MATHEMATICS AND COMPUTING↗

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