Search NASA⌕ Search

SEARCH · Search NASA

Results for “Data Discovery”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Data Science-Driven Discovery of Multimetallic Oxygen-cycle Electrocatalysts for Enhanced Energy Conversion

The overarching objective of this effort has been to combine state-of-the-art data science techniques, first principles analyses, and molecular-level characterization of electrocatalyst structure and reactivity to identify both in-situ mechanisms for degradation and transformation of electrocatalysts with highly complex catalytic structures and the impact of these transformations on catalytic activity. The primary catalysts of interest have been multielemental alloys, including high entropy alloys (HEA’s), which are characterized by a high degree of disorder and up to 20 different elements within a single nanoparticle. We have applied these strategies primarily to energy-critical oxygen cycle electrocatalytic reactions, including oxygen reduction (ORR), but we have also considered extensions to non-electrochemical chemistries such as ammonia synthesis and decomposition. We have made strong progress in the development of computational methods on both the level of machine learning methods development as well as first principles-based treatments of HEA’s, and we have leveraged these insights to propose promising HEA catalysts for the ORR. On the experimental side, we developed new HEA synthesis and characterization protocols relevant to these reactions and developed a database combining our experimental results with corresponding computational tools.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Data Science Enabled Enabled Discovery of Superconductors (Final Progress Report)

This Final Technical Report describes efforts by 4 PIs at the University of Florida (Peter Hirschfeld, Richard Hennig, Greg Stewart and James Hamlin), over the period September 2019-August 2023, to use data science and machine learning techniques to discover new conventional superconductors. The PIs constructed a discovery loop with two theorists and two experimentalists to: develop algorithms to machine learn descriptors correlating strongly with the critical temperature Tc (PI's Peter Hirschfeld, UF Physics and Richard Hennig, UF Materials Science and En), synthesize and measure properties of promising materials, and feed back the knowledge gained into the prediction algorithm. This work was motivated by the theoretical prediction and experimental discovery of high-pressure, high-pressure hydride superconductors, and to find ways to recreate the high critical temperatures in these systems at ambient pressure. Highlights from the grant include: 1) a new equation for Tc in terms of moments of the electron-phonon spectral function, improving on the so-called Allen-Dynes equation (1975); 2) study of the metastable A15 superconductor Nb3Si, formed under explosive compression at ~1000GPa to determine the kinetic barrier to the ground state structure; 3) the development of ultra-fast machine-learned atomic potentials for molecular dynamics, and 4) the discovery of superconductivity at 19K in WB2 arising from metastable defect structures in the crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The National Microbiome Data Collaborative: Enabling Microbiome Science

To harness the potential of microbiome science across the broad range of relevant disciplines, new approaches to data infrastructure and transdisciplinary collaboration are necessary. The National Microbiome Data Collaborative (NMDC) is a new initiative to support microbiome data exploration and discovery through a collaborative integrative data science ecosystem.

Wood-Charlson, Elisha M.↗
NASA NTRS2018

Systems Development, Data Mining, and Knowledge Discovery

The primary role of the Technical Integration Office is to provide technical solutions and services to different branches at KSC (Kennedy Space Center) and NASA program customers. The Technical Integration Office helps support KSC's operational needs by providing services such as digital connectivity, data center services, modelling and simulation tools, and communication video services. To learn the necessary technology and processes for my internship, I am working on two projects: learning C# (C Sharp programming language) with SQL and developing requirements for a PX (Communication and Public Engagement) inventory management system. To learn how to efficiently program with C#, my mentor assigned me to complete a sports informatics application that would let users discover facts and rules about various sports. The sports informatics application comes with search capabilities, report generating features, rule lists that users can modify, and diagrams for various sport strategies. To further build upon this project, I also developed a sport simulation game with the application. Once I begin more SQL-based projects, I will have the opportunity to learn how to manage databases and link SQL servers with C# programs. To develop requirements for the inventory management system, I have met with PX representatives and toured their storage facilities to see how they organize and store their items and equipment. I will also be meeting with representatives from the budget office to find out what information must be in a system budget report. The main components the system must have are customer request management, a search feature for items and equipment, report generation capabilities, and automated system warnings when item quantities reach or go below administrator-specified threshold levels. I have drafted questions and shall statements that will ultimately become part of the inventory management system requirements document.

Espinosa, Gabriel↗
DOE OSTI2023

Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective Variables

The typically rugged nature of molecular free energy landscapes can frustrate efficient sampling of the thermodynamically relevant phase space due to the presence of high free energy barriers. Enhanced sampling techniques can improve phase space exploration by accelerating sampling along particular collective variables (CVs). A number of techniques exist for data-driven discovery of CVs parameterizing the important large scale motions of the system. A challenge to CV discovery is learning CVs invariant to symmetries of the molecular system, frequently rigid translation, rigid rotation, and permutational relabeling of identical particles. Of these, permutational invariance has proved a persistent challenge in frustrating the data-driven discovery of multi-molecular CVs in systems of self-assembling particles and solvent-inclusive CVs for solvated systems. In this work, we integrate Permutation Invariant Vector (PIV) featurizations with autoencoding neural networks to learn nonlinear CVs invariant to translation, rotation, and permutation, and perform interleaved rounds of CV discovery and enhanced sampling to iteratively expand sampling of configurational phase space and obtain converged CVs and free energy landscapes. Here, we demonstrate the Permutationally Invariant Network for Enhanced Sampling (PINES) approach in applications to the self-assembly of a 13-atom Argon cluster, association/dissociation of a NaCl ion pair in water, and hydrophobic collapse of a C 45 H 92 n-pentatetracontane polymer chain. We make the approach freely available as a new module within the PLUMED2 enhanced sampling libraries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Comprehensive framework for data-driven model form discovery of the closure laws in thermal-hydraulics codes

The two-phase two-fluid model is a basis of many thermal-hydraulics codes used in design, licensing, and safety considerations of nuclear power plants. Thermal-hydraulics codes rely on the closure laws to close the system of conservation equations and describe the interactions between phases. These laws, derived from years of experimental investigations, are semi-empirical correlations that lack generality and have a limited range of applicability. Increase of computational power, availability of new experiments, and development of high-fidelity simulations has increased the number of validation data. The discrepancies between the code predictions and the validation data are a great source of knowledge. Missing physics that are not included in the model but are important for the considered phenomena can be discovered by propagating the information from the experimental results through the model. Furthermore, physics-discovered data-driven model form (P3DM) methodology integrates available integral effect tests and separate effects tests to determine the necessary corrections to the model form of the closure laws. In contrast to existing calibration techniques, the methodology modifies the functional form of the closure laws. Based on the functional form of the correction, the missing physics that were not included in the original model can be discovered. The methodology provides the alternative to the machine learning approach, in which the model is discovered in the form of the intractable black-box relation. In this work, the methodology was applied to the CTF subchannel code to improve the prediction of the two-phase flow phenomena.

42 ENGINEERING↗
NASA NTRSDate not supplied

The Science Discovery Engine: Connecting Heterogeneous Scientific Data and Information

Transformative science often occurs at the boundaries of different disciplines. Making interdisciplinary science data, software and documentation discoverable and accessible is essential to enabling transformative science. However, connecting this diverse and heterogeneous information is often a challenge due to several factors including the dispersed and sometimes isolated nature of data and the semantic differences between topical areas. NASA’s Science Discovery Engine (SDE) has developed several approaches to tackling these challenges. The SDE is a unified, insightful search experience that enables discovery of NASA’s open science data across five topical areas: astrophysics, biological and physical sciences, Earth science, heliophysics and planetary science. In this presentation, we will discuss our efforts to develop a systematic scientific curation workflow to integrate diverse content into a single search environment. We will also share lessons learned from our work to create a metadata crosswalk across the five disciplines.

Kaylin Bugbee↗
NASA NTRSDate not supplied

Integrating Multi-agency Data Products in a Cloud-based Platform for Streamlined Discovery, Visualization, and Use

Earth science data users almost always have an interest in utilizing geospatial data from multiple agencies. As computing capability and cloud-based infrastructures accelerate the pace at which scientific research can be done, there is a growing need to enable search, discovery, and use of multi-agency geospatial observations relevant for a common use case - without undergoing the search and discovery process in a less efficient, disparate path with each agency. NASA’s Earth Observing System Data and Information System (EOSDIS) and NOAA’s National Environmental Satellite, Data and Information Service (NESDIS) both support a wide range of Earth science disciplines’ research, operations, and applications activities. Presently, however, there are few examples of data discovery frameworks supporting an inquiry of both NASA’s and NOAA’s extensive archives of Earth observations that are equally suitable for a particular science scenario, regardless of the agency that “owns” the data. NASA and NOAA are collaborating on a data expedition platform for exploring fire weather using data products from both agencies. Users will be able to search, discover, and visualize NASA and NOAA products in one interface. Each agency will curate metadata for its respective datasets, providing for a rich search experience. The collaboration will pilot a shared search interface into these metadata datastores. Data products will be stored in the cloud in cloud-optimized format(s). These formats will allow for optimized data access and visualization to support the “data expedition”. Avenues for further development and application of this cloud-based, multi-agency data provisioning platform will also be discussed.

cloud-based technology↗
DOE OSTI2024

Introducing Molecular Hypernetworks for Discovery in Multidimensional Metabolomics Data

Orthogonal separations of data from high-resolution mass spectrometry can provide insight into sample composition and address challenges of complete annotation of molecules in untargeted metabolomics. “Molecular networks” (MNs), as used in the Global Natural Products Social Molecular Networking platform, are a prominent strategy for exploring and visualizing molecular relationships and improving annotation. MNs are mathematical graphs showing the relationships between measured multidimensional data features. MNs also show promise for using network science algorithms to automatically identify targets for annotation candidates and to dereplicate features associated with a single molecular identity. Here, this paper introduces “molecular hypernetworks” (MHNs) as more complex MN models able to natively represent multiway relationships among observations. Compared to MNs, MHNs can more parsimoniously represent the inherent complexity present among groups of observations, initially supporting improved exploratory data analysis and visualization. MHNs also promise to increase confidence in annotation propagation, for both human and analytical processing. We first illustrate MHNs with simple examples, and build them from liquid chromatography- and ion mobility spectrometry-separated MS data. We then describe a method to construct MHNs directly from existing MNs as their “clique reconstructions”, demonstrating their utility by comparing examples of previously published graph-based MNs to their respective MHNs.

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

FAIRification, Quality Assessment, and Missingness Pattern Discovery for Spatiotemporal Photovoltaic Data

The growth of the photovoltaic market has pushed the demand for power forecasting and performance evaluation for a huge population of PV power plants. Many of these power plants have spatiotemporal coherence that can be utilized for improving model accuracy. We have demonstrated in this paper the FAIRification of spatiotemporal PV time series data. Through the creation of a solar power plant ontology, we propose standards for the naming and structure of metadata used to describe the data from these power plants. Using the structure from this ontology, we have developed both R and Python packages for the automation of the FAIRification process. Going further, we have also developed an R package that automates the analysis of the quality of a data set through the designation of letter grades. To solve the issue of data missingness, we propose the use of St-GNN autoencoders to detect and impute missing values from a data set by utilizing data from power plants nearby.

14 SOLAR ENERGY↗
DOE OSTI2022

FAIRification, Quality Assessment, and Missingness Pattern Discovery for Spatiotemporal Photovoltaic Data

The ongoing growth of the photovoltaic market has pushed the demand for power forecasting and performance evaluation for a huge population of PV power plants. Through access to a large number of time series data sets from different power plants, we have found common issues that impede the modeling process. Namely, the time series data are hard to transfer between groups due to differences in variable nomenclature, and the quality of the data sets can vary. We address the issue of variable nomenclature by FAIRifying spatiotemporal PV time series data. Through the creation of a solar power plant ontology, we propose standards for the naming and structure of metadata used to describe the data from these power plants. Using the structure from this ontology, we have developed both R and Python packages for the automation of the FAIRification process. We have also developed an R package that automates the analysis of the quality of a data set through the designation of letter grades. With access to large time series data sets across many power plants, we can utilize spatiotemporal coherence between the sites in order to improve the quality of our data. To solve the issue of data missingness, we propose the use of Spatiotemporal-GNN autoencoders to detect and impute missing values from a data set by utilizing data from power plants nearby.

14 SOLAR ENERGY↗