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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Method for simultaneous characterization and expansion of reference libraries for small molecule identification

A variational autoencoder (VAE) has been developed to learn a continuous numerical, or latent, representation of molecular structure to expand reference libraries for small molecule identification. The VAE has been extended to include a chemical property decoder, trained as a multitask network, to shape the latent representation such that it assembles according to desired chemical properties. The approach is unique in its application to metabolomics and small molecule identification, focused on properties that are obtained from experimental measurements (m/z, CCS) paired with its training paradigm, which involves a cascade of transfer learning iterations. First, molecular representation is learned from a large dataset of structures with m/z labels. Next, in silico property values are used to continue training. Finally, the network is further refined by being trained with the experimental data. The trained network is used to predict chemical properties directly from structure and generate candidate structures with desired chemical properties. The network is extensible to other training data and molecular representations, and for use with other analytical platforms, for both chemical property and feature prediction as well as molecular structure generation.

Colby, Sean M.↗
DOE OSTI2021

Interpreting Write Performance of Supercomputer I/O Systems with Regression Models

This work seeks to advance the state of the art in HPC I/O performance analysis and interpretation. In particular, we demonstrate effective techniques to: (1) model output performance in the presence of I/O interference from production loads; (2) build features from write patterns and key parameters of the system architecture and configurations; (3) employ suitable machine learning algorithms to improve model accuracy. We train models with five popular regression algorithms and conduct experiments on two distinct production HPC platforms. We find that the lasso and random forest models predict output performance with high accuracy on both of the target systems. We also explore use of the models to guide adaptation in I/O middleware systems, and show potential for improvements of at least 15% from model-guided adaptation on 70% of samples, and improvements up to 10× on some samples for both of the target systems.

Xie, Bing↗
DOE OSTI2016

SU-F-E-14: Global Radiation Oncology Education and Training in Medical Physics Powered by Information and Communication Technologies

Purpose: Recent publications have highlighted the potential of Information and Communication Technologies (ICTs) to catalyze collaborations in cancer care, research and education in global radiation oncology. This work reports on the use of ICTs for global Medical Physics education and training across three countries: USA, Tanzania and Kuwait Methods: An online education platform was established by Radiation Oncology Faculty from Harvard Medical School, and the University of Pennsylvania with integrated Medical Physics Course modules accessible to trainees in Tanzania via partnership with the Muhimbili University of Health and Allied Sciences, and the Ocean Road Cancer Institute. The course modules incorporated lectures covering Radiation Therapy Physics with videos, discussion board, assessments and grade center. Faculty at Harvard Medical School and the University of Massachusetts Lowell also employed weekly Skype meetings to train/mentor three graduate students, living out-of-state and in Kuwait for up to 9 research credits per semester for over two semesters towards obtaining their graduate degrees Results: Students were able to successfully access the Medical Physics course modules and participate in learning activities, online discussion boards, and assessments. Other instructors could also access/co-teach the course modules from USA and Tanzania. Meanwhile all three graduate students with remote training via Skype and email made major progress in their graduate training with each one of them submitting their research results as abstracts to be presented at the 2016 AAPM conference. One student has also published her work already and all three are developing these abstracts for publication in peer-reviewed journals. Conclusion: Altogether, this work highlights concrete examples/model on how ICTs can be used for capacity building in Medical Physics across continents, for both education and research training needed for Masters/PhD degrees. The developed modules and model will be scaled to benefit many more trainees and other developing countries.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2022

A Robust Machine Learning Schema for Developing, Maintaining, and Disseminating Machine Learning Models

Recent advances in the development of machine learning (ML) algorithms have enabled the creation of predictive models that can improve decision making, decrease computational cost, and improve efficiency in a variety of fields. As an organization begins to develop and implement such models, the data used in the training, validation, and testing of ML models, the model parameters, and the use cases or limitations of the models must be properly stored to ensure models are both fully traceable and used correctly. In the context of predicting material behavior, advances in computationally intense, physics-based modeling of material behavior at various length scales and the emergence of Integrated Computational Materials Engineering (ICME) have driven the need for developing data-driven surrogate models of the physics-based simulation tools using ML techniques. Surrogate model development allows for accurate material behavior prediction at a fraction of the cost of its physics-based counterpart, allowing for multiscale simulations of real-world applications, further enabling the ability to design fit-for-purpose materials for a reasonable computational investment. However, training such models requires extensive data, and thus, effective data management is necessary to reach the full potential that ML can offer to material design and ICME. This paper proposes a generalized, robust schema that allows organizations to store both real (experimental) and virtual (simulation) data used to train ML models and the defining model parameters and architectures within the Granta MI Platform. The developed schema allows for various types of data inputs and outputs, including single point values, time-series data, and images that can be used in the prediction of material behavior, while following outlined best practices for effective data management. An effective schema for ML data and models can help prevent the recreation of virtual/real training data and surrogate models, help reduce the time to create new models similar to existing ones by offering a starting point in the hyperparameter determination stages, minimize resources devoted to verification and validation (V&V) and certification of models, and ensure that data and surrogate models are not misused due to full traceability of both the data and ML model. It also allows organizations access to models that have already been developed, such that they can be used in the design of new materials, enabling the overall goals of ICME.

Brandon L. Hearley↗
NASA NTRSDate not supplied

Biomass Harmonization and SAR Analysis with the Multi-mission Algorithm and Analysis Platform (MAAP)

The Multi‐mission Algorithm and Analysis Platform (MAAP) is a collaborative effort between NASA and the European Space Agency (ESA) to support above ground biomass (AGB) research in an open science framework. MAAP brings together relevant data, algorithms, and computing capabilities in a common cloud environment to address the challenges of sharing and processing data from field, airborne and satellite measurements. MAAP was publicly released in October 2021, providing computing capabilities co-located with the data, a collaborative coding and analysis environment, and a set of interoperable tools and algorithms developed to support the estimation and visualization of data. MAAP has allowed scientists from both North America and Europe to collaborate on the generation and analysis/visualization of data derived from multiple, discipline-adjacent missions in an open, collaborative environment that has reached beyond traditional scientific investigation. MAAP has been used to support multiple scientific activities. To date, existing LiDAR data from multiple platforms has been calibrated with field measurements and combined for more comprehensive and accurate estimates of above ground biomass AGB; these LiDAR platforms include airborne (e.g. LVIS), the International Space Station (NASA’s Global Ecosystem Dynamics Investigation (GEDI), and satellites (e.g. ICESat-2). The current challenge is to effectively and seamlessly combine the aforementioned LiDAR-based data with new data sources such as P-band RADAR from ESA’s upcoming BIOMASS mission, existing ESA Sentinel-1 C-band SAR, and the 30 PB/yr of high cadence global coverage L-band SAR data from the upcoming NASA-ISRO SAR (NISAR) mission. Recent analysis using MAAP merged ICESat-2 and optical data (Harmonized Landsat Sentinel) produced the most comprehensively precise estimate of boreal-wide AGB to date. Another effort using MAAP is the production and open distribution of global comparisons of AGB map estimates, including from ICESat-2 and GEDI, to bolster stakeholder uptake for policy applications. These map estimates will feed into the Intergovernmental Panel on Climate Change (IPCC) database, likely aiding the next Global Carbon Stocktake of the UNFCCC. Furthermore, the biomass retrieval intercomparison exercise BRIX-2 could benefit from the MAAP providing standardized test cases (based on airborne campaign and spaceborne data) allowing the community to develop and apply retrieval algorithms based on these test cases, while forthcoming SAR data training curricula could also use the MAAP as a teaching and learning platform. The MAAP is meeting the challenges inherent in international, open science collaboration and large scale computing with a platform that is entirely open source and cloud native, using open standards for data access, manipulation, protocols, and formats. The MAAP data system consists of a dedicated data store whose data is indexed in an online catalog conforming to established metadata, application programmatic interfaces (APIs), and service interface standards, using an implementation of the open sourced NASA Common Metadata Repository. Federation of user identities allows users from either NASA or ESA to access and consume services from the other using a unified metadata catalog for the data utilized across the ESA and NASA MAAP platforms. Similarly, we are exploring how to increase interoperability to achieve a common approach to packaging, orchestrating and executing algorithms, with interoperable access to data for subsetting, fast browse, and cloud-optimized access, all using interoperable standards such as those from the Open Geospatial Consortium (OGC). Designed for interoperability, ESA and NASA utilize a common architecture for the software platform. It provides a cloud-based algorithm development environment (ADE) that enables scientists to develop algorithms collaboratively with access to the MAAP data catalog as well as other data archives. MAAP provides an Eclipse Che-based ADE supporting both Python and R languages, popular in this biomass community. Algorithms developed and containerized within the ADE can be deployed to run to thousands of computational nodes in the MAAP’s data processing system (DPS), dramatically speeding up processing and giving scientists a rapid, iterative turnaround of results. NASA’s implementation of the DPS is based on the Hybrid Science Data System (HySDS) framework, used by NASA flight projects to produce Earth science standard products.

cloud computing↗
NASA NTRS2018

Internship in Augmented and Virtual Reality - Rapid Model Import Tool

The integration of virtual and augmented reality, sometimes called mixed reality, is an emerging technology which will likely skyrocket overnight much in the way smartphones did a decade ago. Kennedy Space Center's Augmented and Virtual Reality (AVR) Lab is developing a Rapid Model Import Tool (RMIT) to create a quick and efficient way to bring NASA's complex engineering 3D models into virtual and augmented environments. The long-term objective is to create a tool that will ultimately benefit KSC engineers. Its various uses within NASA can potentially span from astronaut training, to marketing, to public outreach, to name a few. Unity is a prolific cross-platform game engine that allows users to build high quality 2D and 3D games for desktop, mobile, web, and game console platforms. It is perhaps also the most widely used software for virtual reality game development. At the AVR lab, we are looking at alternative uses of Unity to build tools for NASA engineers to perform design, development, testing, and training on spacecraft, rocket delivery systems, ground support equipment, and facilities at KSC. As an intern for the RMIT project, I am charged with the task of performing research on Unity-compatible file types to develop an efficient, affordable, preservative process to bring models from CATIA 3D engineering software into the Unity environment. With a tool called the NASA Enterprise Visualization Application (NEVA), developed by the Boeing Design Visualization group at KSC, we are able to easily convert CATIA's design models to. DAE (also known as COLLADA) and .OBJ file formats. I first reduce the polygon count of the model within CATIA itself, make any necessary tweaks to reduce the model further, and then export using NEVA. The .OBJ or. DAE files that I am left with are then converted by another intern to a Unity-compatible file format using a custom Python script. I have generated extensive documentation of this process in a NEVA User Guide. By the end of this semester, we will have built a solid framework for RMIT based on a thorough understanding of virtual reality specifications and file requirements, allowing future software development teams to go forward with development on the custom tool.

Leap Motion↗
NASA NTRS2010

Design and Testing of a Prototype Lunar or Planetary Surface Landing Research Vehicle (LPSLRV)

This handbook describes a two-semester senior design course sponsored by the NASA Office of Education, the Exploration Systems Mission Directorate (ESMD), and the NASA Space Grant Consortium. The course was developed and implemented by the Mechanical and Aerospace Engineering Department (MAE) at Utah State University. The course final outcome is a packaged senior design course that can be readily incorporated into the instructional curriculum at universities across the country. The course materials adhere to the standards of the Accreditation Board for Engineering and Technology (ABET), and is constructed to be relevant to key research areas identified by ESMD. The design project challenged students to apply systems engineering concepts to define research and training requirements for a terrestrial-based lunar landing simulator. This project developed a flying prototype for a Lunar or Planetary Surface Landing Research Vehicle (LPSRV). Per NASA specifications the concept accounts for reduced lunar gravity, and allows the terminal stage of lunar descent to be flown either by remote pilot or autonomously. This free-flying platform was designed to be sufficiently-flexible to allow both sensor evaluation and pilot training. This handbook outlines the course materials, describes the systems engineering processes developed to facilitate design fabrication, integration, and testing. This handbook presents sufficient details of the final design configuration to allow an independent group to reproduce the design. The design evolution and details regarding the verification testing used to characterize the system are presented in a separate project final design report. Details of the experimental apparatus used for system characterization may be found in Appendix F, G, and I of that report. A brief summary of the ground testing and systems verification is also included in Appendix A of this report. Details of the flight tests will be documented in a separate flight test report. This flight test report serves as a complement to the course handbook presented here. This project was extremely ambitious, and achieving all of the design and test objectives was a daunting task. The schedule ran slightly longer than a single academic year with the complete design closure not occurring until early April. Integration and verification testing spilled over into late May and the first flight did not occur until mid to late June. The academic year at Utah State University ended on May 8, 2010. Following the end of the academic year, testing and integration was performed by the faculty advisor, paid research assistants, and volunteer student help

Murphy, Gloria A.↗
NASA NTRS2015

Feasibility Assessment of an EVA Glove Sensing Platform to Evaluate Potential Hand Injury Risk Factors

Injuries to the hands are common among astronauts who train for extravehicular activity (EVA). When the gloves are pressurized, they restrict movement and create pressure points during tasks, sometimes resulting in pain, muscle fatigue, abrasions, and occasionally more severe injuries such as onycholysis. A brief review of the Lifetime Surveillance of Astronaut Health's injury database reveals that 58% of total astronaut hand and arm injuries from NBL training between 1993 and 2010 occurred either to the fingernail, MCP, or fingertip. The purpose of this study was to assess the potential of using small sensors to measure force acting on the fingers and hand within pressurized gloves and other variables such as blood perfusion, skin temperature, humidity, fingernail strain, skin moisture, among others. Tasks were performed gloved and ungloved in a pressurizable glove box. The test demonstrated that fingernails saw greater transverse strain levels for tension or compression than for longitudinal strain, even during axial fingertip loading. Blood perfusion peaked and dropped as the finger deformed during finger presses, indicating an initial dispersion and decrease of blood perfusion levels. Force sensitive resistors to force plate comparisons showed similar force curve patterns as fingers were depressed, indicating suitable functionality for future testing. Strategies for proper placement and protection of these sensors for ideal data collection and longevity through the test session were developed and will be implemented going forward for future testing.

Reid, Christopher R.↗
DOE OSTI2025

Modeling of multi-component precipitation and crystallization for zero-liquid-discharge desalination

This study proposes novel ZLD treatment trains that integrate multi-component chemical precipitation and multi-effect evaporative crystallization for efficient brine management. The methodology emphasizes sustainability by integrating CO₂ for chemical precipitation and reducing environmental impact, exemplified with two case studies: produced water that includes industrial waste heat utilization by adopting the emerging vacuum air-gapped membrane distillation (VAGMD) technology, and brackish groundwater that is abundant in sulphate which undergoes treatment by low-salt-rejection reverse osmosis (LSRRO) with interstage chemical precipitation. Here, this study is the first of its kind to simultaneously account for reducing risk of mineral scaling and effective recovery of valuable solids when incorporating VAGMD and LSRRO in ZLD treatment trains. Using Reaktoro and WaterTAP, both Python-based, open-source platforms, we model the recovery of high-purity magnesium, calcium, and sodium salts while optimizing energy consumption and operational efficiency in proposed ZLD pathways for case studies of produced water and brackish desalination brine management. Validation with experimental and reference data confirms the reliability of the models used. In both case studies, the optimized ZLD process achieves recovery rates of 97%, 99%, and 90% for Mg, Ca, and Na, with purities exceeding 99%, and brine volume reduced to less than 4% of the initial feed flow.

3D CT scans↗
DOE OSTI2025

Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals

We present GSCDB137, a rigorously curated benchmark library of 137 data sets (8377 entries) covering main-group and transition-metal reaction energies and barrier heights, (intra- and intermolecular) noncovalent interactions, dipole moments, polarizabilities, electric-field response energies, and vibrational frequencies. Legacy data from GMTKN55 and MGCDB84 have been updated to today's best reference values; redundant or low-quality points were removed, and many new, property-focused sets were added. Testing 29 popular density functional approximations (DFAs) confirms the expected Jacob's-ladder hierarchy overall but also reveals notable exceptions: functional performance for frequencies and electric-field properties correlates poorly with that for other ground-state energetics. ωB97M-V and ωB97X-V are the most balanced hybrid meta-GGA and hybrid GGA, respectively; B97M-V and revPBE-D4 lead the meta-GGA and GGA classes. Double hybrids lower mean errors by about 30% versus their hybrid analogues but demand careful frozen-core, basis set, and spin contamination treatment. GSCDB137 offers a comprehensive, openly documented platform for rigorous validation of DFA and universal machine learning potentials, and training of the next generation of exchange-correlation functionals.

Liang, Jiashu [University of California, Berkeley,↗
DOE OSTI2022

Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility

Mechanistic understanding of large molecule conversion and the discovery of suitable heterogeneous catalysts have been lagging due to the combinatorial inventory of intermediates and the inability of humans to enumerate all structures. Here, we introduce an automated framework to predict stable configurations on transition metal surfaces and demonstrate its validity for adsorbates with up to 6 carbon and oxygen atoms on 11 metals, enabling the exploration of ~10 8 potential configurations. It combines a graph enumeration platform, force field, multi-fidelity DFT calculations, and first-principles trained machine learning. Clusters in the data reveal groups of catalysts stabilizing different structures and expose selective catalysts for showcase transformations, such as the ethylene epoxidation on Ag and Cu and the lack of C-C scission chemistry on Au. Deviations from the commonly assumed atom valency rule of small adsorbates are also manifested. This library can be leveraged to identify catalysts for converting large molecules computationally.

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

Image feature extraction and galaxy classification: a novel and efficient approach with automated machine learning

ABSTRACT In this work, we explore the possibility of applying machine learning methods designed for 1D problems to the task of galaxy image classification. The algorithms used for image classification typically rely on multiple costly steps, such as the point spread function deconvolution and the training and application of complex Convolutional Neural Networks of thousands or even millions of parameters. In our approach, we extract features from the galaxy images by analysing the elliptical isophotes in their light distribution and collect the information in a sequence. The sequences obtained with this method present definite features allowing a direct distinction between galaxy types. Then, we train and classify the sequences with machine learning algorithms, designed through the platform Modulos AutoML. As a demonstration of this method, we use the second public release of the Dark Energy Survey (DES DR2). We show that we are able to successfully distinguish between early-type and late-type galaxies, for images with signal-to-noise ratio greater than 300. This yields an accuracy of $86{{\ \rm per\ cent}}$ for the early-type galaxies and $93{{\ \rm per\ cent}}$ for the late-type galaxies, which is on par with most contemporary automated image classification approaches. The data dimensionality reduction of our novel method implies a significant lowering in computational cost of classification. In the perspective of future data sets obtained with e.g. Euclid and the Vera Rubin Observatory, this work represents a path towards using a well-tested and widely used platform from industry in efficiently tackling galaxy classification problems at the peta-byte scale.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Leveraging High-Fidelity Datasets for Machine Learning-based Anomaly Detection in Smart Grids

Data-driven intrusion detection systems are increasingly becoming essential for protecting critical cyber-physical infrastructure, such as the power grid, against the growing number of sophisticated cyber-attacks. The development of such tools is reliant on the availability of high-fidelity cyber-physical datasets that cover a diverse variety of potential cyber events. In this work, a high-fidelity smart grid platform is utilized to develop an extensive dataset, which is used to train and test a machine learning-based intrusion detection system. The evaluation of the developed IDS shows robust performance even when tested with statistically diverse test data not used in training.

Hyder, Burhan↗
DOE OSTI2023

XploreNAS : Explore Adversarially Robust and Hardware-efficient Neural Architectures for Non-ideal Xbars

Compute In-Memory platforms such as memristive crossbars are gaining focus as they facilitate acceleration of Deep Neural Networks (DNNs) with high area and compute efficiencies. However, the intrinsic non-idealities associated with the analog nature of computing in crossbars limits the performance of the deployed DNNs. Furthermore, DNNs are shown to be vulnerable to adversarial attacks leading to severe security threats in their large-scale deployment. Thus, finding adversarially robust DNN architectures for non-ideal crossbars is critical to the safe and secure deployment of DNNs on the edge. This work proposes a two-phase algorithm-hardware co-optimization approach called XploreNAS that searches for hardware efficient and adversarially robust neural architectures for non-ideal crossbar platforms. We use the one-shot Neural Architecture Search approach to train a large Supernet with crossbar-awareness and sample adversarially robust Subnets therefrom, maintaining competitive hardware efficiency. Our experiments on crossbars with benchmark datasets (SVHN, CIFAR10, CIFAR100) show up to ~8–16% improvement in the adversarial robustness of the searched Subnets against a baseline ResNet-18 model subjected to crossbar-aware adversarial training. We benchmark our robust Subnets for Energy-Delay-Area-Products (EDAPs) using the Neurosim tool and find that with additional hardware efficiency–driven optimizations, the Subnets attain ~1.5–1.6× lower EDAPs than ResNet-18 baseline.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

RxnRover/amlro

AMLRO (Active Machine Learning Reaction Optimizer) is an open-source framework designed to accelerate chemical reaction optimization using active learning with classical machine learning regression models. AMLRO integrates space-filling sampling strategies (e.g., Sobol and Latin Hypercube sampling) with iterative model training, prediction, and experiment selection to efficiently navigate complex reaction spaces. The platform supports multiple regression models, flexible multi-objective definitions, and user-defined parameter bounds, enabling data-efficient optimization from small initial datasets. AMLRO is designed for ease of use by experimentalists and can operate as a standalone decision-support tool or be integrated into closed-loop automated experimentation workflows.

Kulathunga, Dulitha Prasanna [Iowa State Universit↗
DOE OSTI2023

WaterTAP: Tool for analysis of water treatment systems

This presentation describes the Water treatment Technoeconomic Assessment Platform (WaterTAP), an open-source software tool to analyze water treatment trains. The presentation was provided to the NAWI Alliance Fall Meeting on November 29th 2023 and it includes an overview of the tool and a couple of analyses demonstrating its capabilities. The analyses include a technoeconomic assessment of a novel membrane-based technology called low salt rejection reverse osmosis and a brackish water desalination train with pretreatment.

Dudchenko, Alexander↗
NASA NTRSDate not supplied

Protecting Our Home Planet With SmallSats

This presentation provides an overview the US National Aeronautics and Space Administration (NASA) Science Mission Directorate’s (SMD’s) Small Satellite missions that protect and improve life on earth and in space. In recent years, Small Satellites offer a path to new types of observations for Earth and space science. NASA recognizes the value and impact of Small Satellites, from CubeSats to ESPA-class satellites, for high-value science missions to support exploration through innovative technologies. With smaller size, lower cost, more rapid solicitation, and with constellation missions, our Small Satellite missions can perform targeted science, prove out new technologies, increase our science capabilities to add to our understanding of how we can improve life on earth and in space. Our Small Satellites missions have produced synchronic, high spatial, and temporal science measurements to our changing earth, demonstrating that such missions must be part of our platforms for unique science measurements. We are also able to educate and train the next generation of scientists and engineers by means of these high-risk lower-cost missions.

SmallSats↗