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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Codiscovering graphical structure and functional relationships within data: A Gaussian Process framework for connecting the dots

Most problems within and beyond the scientific domain can be framed into one of the following three levels of complexity of function approximation. Type 1: Approximate an unknown function given input/output data. Type 2: Consider a collection of variables and functions, some of which are unknown, indexed by the nodes and hyperedges of a hypergraph (a generalized graph where edges can connect more than two vertices). Given partial observations of the variables of the hypergraph (satisfying the functional dependencies imposed by its structure), approximate all the unobserved variables and unknown functions. Type 3: Expanding on Type 2, if the hypergraph structure itself is unknown, use partial observations of the variables of the hypergraph to discover its structure and approximate its unknown functions. These hypergraphs offer a natural platform for organizing, communicating, and processing computational knowledge. While most scientific problems can be framed as the data-driven discovery of unknown functions in a computational hypergraph whose structure is known (Type 2), many require the data-driven discovery of the structure (connectivity) of the hypergraph itself (Type 3). We introduce an interpretable Gaussian Process (GP) framework for such (Type 3) problems that does not require randomization of the data, access to or control over its sampling, or sparsity of the unknown functions in a known or learned basis. Its polynomial complexity, which contrasts sharply with the super-exponential complexity of causal inference methods, is enabled by the nonlinear ANOVA capabilities of GPs used as a sensing mechanism.

Science & Technology - Other Topics↗
NASA NTRS2008

RHSEG and Subdue: Background and Preliminary Approach for Combining these Technologies for Enhanced Image Data Analysis, Mining and Knowledge Discovery

Under a project recently selected for funding by NASA's Science Mission Directorate under the Applied Information Systems Research (AISR) program, Tilton and Cook will design and implement the integration of the Subdue graph based knowledge discovery system, developed at the University of Texas Arlington and Washington State University, with image segmentation hierarchies produced by the RHSEG software, developed at NASA GSFC, and perform pilot demonstration studies of data analysis, mining and knowledge discovery on NASA data. Subdue represents a method for discovering substructures in structural databases. Subdue is devised for general-purpose automated discovery, concept learning, and hierarchical clustering, with or without domain knowledge. Subdue was developed by Cook and her colleague, Lawrence B. Holder. For Subdue to be effective in finding patterns in imagery data, the data must be abstracted up from the pixel domain. An appropriate abstraction of imagery data is a segmentation hierarchy: a set of several segmentations of the same image at different levels of detail in which the segmentations at coarser levels of detail can be produced from simple merges of regions at finer levels of detail. The RHSEG program, a recursive approximation to a Hierarchical Segmentation approach (HSEG), can produce segmentation hierarchies quickly and effectively for a wide variety of images. RHSEG and HSEG were developed at NASA GSFC by Tilton. In this presentation we provide background on the RHSEG and Subdue technologies and present a preliminary analysis on how RHSEG and Subdue may be combined to enhance image data analysis, mining and knowledge discovery.

Tilton, James C.↗
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↗
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↗
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↗
NASA NTRS2020

Systems Development, Data Mining, and Knowledge Discovery

I worked as a NASA OSTEM virtually during the Fall 2020 term. Working in the IT division under my mentor Dr. Ali Shaykhian, our overall goal for the duration of this internship is to get a better understanding of the Visual Basic Language and how it can be used to make forms and collaboration with other workers to be more dynamics. I also worked with 3 other interns throughout this internship, using Microsoft Office to help each other to get a better understanding of how we approached our projects individually. Every week, my mentor Dr. Ali assigned me a task and a goal to finish by the end of each week. My overall project was figuring out a way to make email submissions and emails in general more dynamic for the NASA database. For example, instead of only using the same generic email for hundreds of different workers, a code can be used to send an individual email with more personalization such as each recipient’s name and personal info. I have also been assigned to create an email graphical user interface by the end of this internship. For these tasks to be made possible, I had to learn more about the capabilities of Microsoft Office, such as Macros in Microsoft Excel and Visual Basic in both Microsoft Excel and Word. Although it was challenging at first, I developed new programming skilled in a new language and actually made it possible to create this code along the way. Alongside doing the individual assignments, Dr. Ali also assigned up to replicate other intern’s work to get a better understanding of their approach and learn how to do it ourselves.

Janelisse Morales Gonzalez↗
NASA NTRSDate not supplied

Expanding Biological Repository Data Available for Sharing and Knowledge Discovery

Biology has developed next-generation data science and alternative analytical approaches with methodologies which require principal investigator (PI) experimental assay data be re-used. This new approach involves mining multiple datasets at once from various hierarchical organizations of biological complexity, while concurrently evaluating how experimental factors affect endpoints of standard assays. The purpose of the NASA Ames Life Sciences Data Archive (ALSDA) is to collect, curate, and make findable, accessible, interoperable, and reusable (FAIR) all non-human space-relevant biological data. These data include mission metadata, subject metadata, assay metadata (parameters), raw and processed assay data, assay imagery, and subject-experienced telemetry (radiation, temperature, humidity, acoustics, vibrations). ALSDA has transformed to bring current biological repository data and all future collected data into this new scientific data mining reality. It has integrated into the ‘NASA Open Science’ group of projects to facilitate a suite of new tools and workflows to improve data accessibility and reusability by implementing data management plans, automating data submission agreements, and adopting the single-point-of-entry data submission portal, originally developed by NASA GeneLab. These systems required ALSDA to develop science assay configurations for the submission portal, capturing essential assay parameters according to established norms in each sub-field within biology. The submission portal expedites data collection by enhancing ease of PI data submission, providing a user interface and specificity for which data is to be submitted. ALSDA datasets are curated to maintain rich metadata, accuracy of datasets, data transparency, provenance, and additionally ensure data are machine-readable (e.g., R and Python languages). ALSDA integration with GeneLab and its analysis portals enable higher-order physiological-level datasets be mined in conjunction with -omics datasets. As ALSDA physiological-level datasets are published (micro-computed tomography, histology, intraocular pressure, hormonal assays, immunostaining, ultrasonography), the merging of hierarchical organizations of biological complexity from spaceflight will enable new knowledge discovery approaches.

Ryan T Scott↗
NASA NTRSDate not supplied

Open Science for Life in Space: Bioimaging, Data Sharing, and Tools for Knowledge Discovery

Precious space-flown biological experiments have both multi-omic and phenotypic data which NASA strives to make maximally open access for reuse. Currently a number of these space-relevant bioimaging datasets are being reused for AI/ML approaches. NASA Ames Life Science Data Archive and NASA GeneLab are working to make all current and future bioimaging data even more accessible and reusable. Standards for collection and curation are being implemented to enable scientists worldwide access to these data for further discovery and use.

data science↗
DOE OSTI2025

Derivation of physical equations for high-speed laser welding using large language models

It is challenging to formulate complex physical phenomena that occur in a manufacturing process, particularly when the available data are limited, rendering conventional data-driven approaches ineffective. This study aims to predict humping onset in high-speed laser welding by introducing a novel framework, namely text-to-equations generative pre-trained transformer (T2EGPT). This method leverages the capabilities of large language models (LLMs), in combination with sparse experimental data and enriched literature data, to derive an interpretable and generalizable equation for predicting humping initiation. By capturing key correlations among physical parameters, T2EGPT generates a compact and dimensionless expression that accurately predicts hump formation. The equation reveals that humping arises from the interplay between inertia-driven backward melt flow and capillary-driven surface stabilization, where inertial forces drive molten metal backward and capillary forces resist surface deformation. Furthermore, compared to traditional data-driven models, T2EGPT demonstrates enhanced predictive accuracy and cross-material transferability. More broadly, this study highlights the potential of LLMs to integrate textual information with data-driven discovery, enabling the extraction of physical laws in data-scarce scientific domains.

36 MATERIALS SCIENCE↗
NASA NTRS2019

NASA EOSDIS Data Usage Metrics- Insight and Assessment

NASA's Earth Science Data and Information System (ESDIS) Project collects Earth science data usage metrics on a daily basis through the ESDIS Metrics System (EMS). This includes metrics on distribution of data products, users, data volumes, and number of files, which are key parameters in evaluating system-level performance of any of the Distributed Active Archive Centers (DAACs) encompassed by NASA's Earth Observing System (EOS) Data and Information System (EOSDIS). EOSDIS data usage metrics illustrate the benefits of making NASA data openly available to the public and show a rapid growth in data distribution to a worldwide user community. In fact, each year since 2014 the EOSDIS has distributed over one billion data files of products from EOS satellite, airborne, and in situ observations. An assessment of the long-term trends of data usage metrics and user characterization provides insights into data usability.This study will focus on describing the EMS as a metrics collection tool and will provide a comprehensive analysis of EOSDIS data usage metrics over the last 10 years. This study will also characterize the product distribution metrics by various tools and services, such as Giovanni, the Open-source Project for a Network Data Access Protocol (OPeNDAP), and subsets, to address how these tools/services have extended the usage of data in the EOSDIS collection. Data usage patterns based on discipline and study area will further assist in understanding how EOSDIS data user needs have evolved over time. Results from this study will provide useful information for the DAACs that can help them improve the functionality of their tools and services as well as more efficiently allocate the resources necessary for enhanced access and availability of their data products. Knowledge of these metrics may also benefit user discovery of data in the EOSDIS collection, promote research collaboration, and stimulate new ideas from work and research conducted using specific datasets and data collections.

Kafle, Durga N.↗
NASA NTRS2009

Data Mining at NASA: From Theory to Applications

This slide presentation demonstrates the data mining/machine learning capabilities of NASA Ames and Intelligent Data Understanding (IDU) group. This will encompass the work done recently in the group by various group members. The IDU group develops novel algorithms to detect, classify, and predict events in large data streams for scientific and engineering systems. This presentation for Knowledge Discovery and Data Mining 2009 is to demonstrate the data mining/machine learning capabilities of NASA Ames and IDU group. This will encompass the work done re cently in the group by various group members.

Srivastava, Ashok N.↗