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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Learning together: Towards foundation models for machine learning interatomic potentials with meta-learning

Abstract The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable to leverage the plethora of data available as they require that each dataset be generated using the same QM method. Taking machine learning interatomic potentials (MLIPs) as an example, we show that meta-learning techniques, a recent advancement from the machine learning community, can be used to fit multiple levels of QM theory in the same training process. Meta-learning changes the training procedure to learn a representation that can be easily re-trained to new tasks with small amounts of data. We then demonstrate that meta-learning enables simultaneously training to multiple large organic molecule datasets. As a proof of concept, we examine the performance of a MLIP refit to a small drug-like molecule and show that pre-training potentials to multiple levels of theory with meta-learning improves performance. This difference in performance can be seen both in the reduced error and in the improved smoothness of the potential energy surface produced. We therefore show that meta-learning can utilize existing datasets with inconsistent QM levels of theory to produce models that are better at specializing to new datasets. This opens new routes for creating pre-trained, foundation models for interatomic potentials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory

Abstract An accurate description of information is relevant for a range of problems in atomistic machine learning (ML), such as crafting training sets, performing uncertainty quantification (UQ), or extracting physical insights from large datasets. However, atomistic ML often relies on unsupervised learning or model predictions to analyze information contents from simulation or training data. Here, we introduce a theoretical framework that provides a rigorous, model-free tool to quantify information contents in atomistic simulations. We demonstrate that the information entropy of a distribution of atom-centered environments explains known heuristics in ML potential developments, from training set sizes to dataset optimality. Using this tool, we propose a model-free UQ method that reliably predicts epistemic uncertainty and detects out-of-distribution samples, including rare events in systems such as nucleation. This method provides a general tool for data-driven atomistic modeling and combines efforts in ML, simulations, and physical explainability.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

INFLUENCE OF ACTN3 GENE ON MUSCLE HEALTH AND PHYSICAL FITNESS TO INFORM FUTURE INTERVENTIONS IN SPACEFLIGHT MISSIONS

INTRODUCTION: Exposure to reduced gravity environments leads to diminished muscle size, strength, and endurance. Preservation of physical fitness is critical for mission essential tasks such as extravehicular activities or adaptation to changes in gravity loads. Current countermeasures to maintain ISS astronauts’ muscle mass and fitness include dedicated time for a combination of cardiovascular exercise and resistance training. Countermeasure effectiveness is monitored through VO2 max and isometric mid-thigh pulls. It is important to understand both environmental and genetic contributors to astronaut physical fitness. Multiple genes, including ACTN3, are known to correlate with exercise phenotypes and have the potential to help personalize countermeasures based on an astronaut’s genotypic makeup. TOPIC: The ACTN3 gene encodes a protein expressed only in fast-twitch muscles and correlates with sprint and power phenotypes. A common polymorphism in ACTN3 gene is R577X (rs1815739), produced by a C−to−T base substitution resulting in a nonsense mutation from arginine (R) to a premature stop codon (X) present in approximately 18% of the population. This polymorphism causes an absence of α−actinin−3 in type II muscle fibers but does not lead to a disease phenotype. The RR genotype is associated with elite athletes, especially in sprint and power sports. The XX genotype is believed to be more common in endurance athletes. The ACTN3 gene also has potential associations with training adaptation, post-exercise recovery, and exercise-associated injuries. APPLICATION: Understanding how ACTN3 and other genetic determinates of fitness phenotypes affect astronaut physical performance can inform personalized exercise and recovery prescriptions. For example, individuals with the RR or RX genotype may respond better to high-load and low repetition exercise, while XX may benefit from high repetition with low weight exercise. Since the wild-type protein may confer more resistance to muscle damage, those individuals with the RR or RX genotype may benefit from high intensity interval training for improved VO2 max, whereas those with an XX genotype may benefit from low intensity, high volume endurance activity. Additionally, omics data related to health and performance could be used as biomarkers to monitor astronaut fitness and the effectiveness of training regimens during a mission. Learning objectives: • Learn about the phenotypic effects on muscle function and fitness secondary to R577X mutation in the ACTN3 gene • Learn how mutations in the ACTN3 gene may inform future countermeasures for future spaceflight missions

Lynn K Stanwyck↗
DOE OSTI2025

Sim2Real Autonomous Robotic Exploration [Poster]

Autonomous robots offer promising solutions for exploration in environments that are inaccessible or hazardous to humans. Despite this, physical training of such robots is often constrained by safety risks, high cost or limited accessibility. This project presents an end-to-end simulation to reality pipeline leveraging Nvidia Isaac Sim and Boston Dynamics' Spot to enable autonomous navigation in indoor environments. A reinforcement learning policy is first trained using Nvidia Isaac Lab to establish Spot's locomotion pattern. Virtual LiDAR sensors are then integrated to perform SLAM-based navigation using simulated odometry. Finally, the simulated navigation scheme is transferred to a physical Spot robot to inspect and record images of a real-world room by repeating the learnt trajectory. The proposed framework highlights the potential of scalable training in simulation and reliable deployment in physical environments. Future directions include dynamic trajectory generation in unseen and challenging environments and integration of environmental sensing like temperature, radiation or humidity via sensor and material simulation.

97 - MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

BioSentinel: Forging the path for Deep Space CubeSat Missions

The BioSentinel mission was launched in 2022 aboard the SLS launch vehicle as part of the Artemis-I campaign and continues mission operations into 2024. The 6U CubeSat has been characterizing deep space radiation at large distances from Earth. This presentation gives a status of the mission performance to date, as well as some of the lessons learned from project. BioSentinel has achieved unprecedented performance as an SLS secondary payload due to preparation, planning, and a robust design. Pre-launch antenna and interface testing with both DSN and ESA confirmed command and data pathways and allowed for operational flexibility in the critical early hours post-deployment. Mission Operations simulations prior to launch identified potential risks and trained operators to respond in flight, preparing the team to react quickly and successfully to detumble the spacecraft and enter a power-positive state. The spacecraft would not have survived without the inclusion of the trailblazing 3D-printed composite cold gas propulsion system. The non-standard tank geometry enabled efficient use of the limited space available in the CubeSat form factor as well as the capability to detumble the spacecraft and manage momentum for extended mission durations, while providing sufficient margin to execute potential delta-V maneuvers. Following the conclusion of the primary science mission, the Linear Energy Transfer (LET) Spectrometer has continued to collect solar and galactic radiation data from its unique location in heliocentric orbit. The free space dataset offered by the BioSentinel LET is a valuable source of data for both model validation and future mission planning. As the spacecraft travels farther from Earth it is poised to provide longitudinally distributed measurements of solar particle events during solar maximum. NASA Ames led development of the BioSentinel spacecraft to operate for long durations in deep space. The novel subsystems and COTS components that comprise the BioSentinel bus can serve as a template for future deep space missions, while the lessons the team has learned from well over a year of continuous operations will enable improved performance in the generation of deep space CubeSat missions.

BioSentinel↗
DOE OSTI2024

Unseen Winds: Harnessing High-Altitude Winds in the Southeast USA

This project aims to identify potential sites in the United States for further testing and development of airborne wind energy systems (AWES). Through industry questionnaires and interviews with AWES companies, the study assesses existing test sites' capabilities and gaps, leading to a three-tiered test site strategy: short-duration prototype demonstrations, long-duration technical assessments and power validations, and airspace interaction and deconfliction studies. Notably, the southeastern United States presents significant potential for AWES due to its lack of traditional wind turbines, which is attributed to low wind speeds at lower altitudes. However, wind conditions improve significantly at higher altitudes, making this region a promising candidate for AWES deployment. The project considers factors such as wind resources, infrastructure proximity, social acceptance, and environmental impacts to recommend sites that can support the unique needs of AWES manufacturers and facilitate their commercialization. Early findings suggest rural communities with low grid resiliency could benefit economically and technologically from hosting AWES test sites, especially with operator training centers and potential for long-term skilled employment in future disaster relief and other applications.

17 WIND ENERGY↗
NASA NTRS2013

Faster Array Training and Rapid Analysis for a Sensor Array Intended for an Event Monitor in Air

Environmental monitoring, in particular, air monitoring, is a critical need for human space flight. Both monitoring and life support systems have needs for closed loop process feedback and quality control for environmental factors. Monitoring protects the air environment and water supply for the astronaut crew and different sensors help ensure that the habitat falls within acceptable limits, and that the life support system is functioning properly and efficiently. The longer the flight duration and the farther the destination, the more critical it becomes to have carefully monitored and automated control systems for life support. There is an acknowledged need for an event monitor which samples the air continuously and provides near real-time information on changes in the air. Past experiments with the JPL ENose have demonstrated a lifetime of the sensor array, with the software, of around 18 months. We are working on a sensor array and new algorithms that will incorporate transient sensor responses in the analysis. Preliminary work has already showed more rapid quantification and identification of analytes and the potential for faster training time of the array. We will look at some of the factors that contribute to demonstrating faster training time for the array. Faster training will decrease the integrated sensor exposure to training analytes, which will also help extend sensor lifetime.

sensing array↗
DOE OSTI2025

Developing Machine Learning Interatomic Potential for Fe-Cr-Ni Alloys

Accurate prediction of creep and fatigue behavior of stainless steel at elevated temperatures in hydrogen environment requires fundamental understanding of alloy-hydrogen interaction at cross-scale including bulk lattice and key defects such as vacancies, grain boundaries, surfaces, stacking faults, dislocations, and precipitates. This project aims to predict creep behavior of 347H stainless steel with H using machine learning interatomic potentials based on first-principles density functional theory simulations. The Moment Tensor Potentials platform is adopted for this work since it demonstrates a fine balance between model accuracy and computational efficiency. The potential is well trained based on large amount of high-fidelity density functional theory calculations. The validation is carried out by comparing various important properties including short range order, coefficient of thermal expansion, elastic properties, stacking fault energy, grain boundary energy, and surface energy. This work lays the foundation for reliable atomistic simulation of high temperature hydrogen attack of stainless steel.

density functional theory (DFT)↗
DOE OSTI2026

Meta-analysis of North American Arctic and boreal aboveground biomass datasets: assessing accuracy, dynamics, and similarities

The North American arctic and boreal regions (ABRs) are rapidly warming and experiencing intensifying disturbances. Accurately quantifying aboveground biomass (AGB) is critical for understanding the impacts of these changes on the carbon cycle and for designing climate change mitigation strategies. Several AGB maps have been developed for the North American ABRs, including recent contributions from National Aeronautics and Space Administration’s Arctic-Boreal Vulnerability Experiment (ABoVE) campaign. However, these maps differ widely in training data, methodology, and resulting AGB density estimates. Presently, a comprehensive comparative evaluation is lacking, making it difficult for users to select datasets suited to their research or management needs. Here, in this study, we conducted a comparative analysis of nine AGB density datasets across North American ABRs, specifically for Alaska and Canada. We (1) summarized AGB by ecoregion and Canadian provinces, (2) evaluated their accuracy against field-based measurements, (3) analyzed spatial and temporal similarities among datasets, and (4) assessed their ability to capture disturbance (fire and harvest) impacts on AGB. We found substantial variation in regional and local AGB estimates across datasets, with overall accuracy ranging from R 2 = 0.25–0.62 and Bias% from −47.8% to 69.9% when validated against field plots. Despite these differences, most datasets have comparatively consistent spatial patterns in AGB (r > 0.8 for most cases). In contrast, agreement on the temporal patterns of AGB change is generally low. We found datasets with spatial resolutions ⩽300 m are capable of capturing disturbance impacts on AGB dynamics, though sensitivity varies across products. Our findings and dataset summary provide guidance for selecting appropriate AGB datasets for different applications within our study area. Our analysis also highlights the need to decrease map bias and increase capability to detect temporal change to decrease uncertainty of AGB datasets potentially by using training data which is representative of major plant functional types within the mapped area.

ABoVE↗
DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗
DOE OSTI2024

Vertical instability forecasting and controllability assessment of multi-device tokamak plasmas in DECAF with data-driven optimization

Abstract Reliable vertical position control will be an essential element of any future tokamak-based fusion power plant in order to reduce disruptions and maximize performance. We investigate methods to improve vertical controllability boundary determination in plasma operational space and demonstrate a data-driven approach based on direct pseudoinversion of operational space data that is rigorously quantitative, applicable in real-time plasma control systems, and physically intuitive to interpret. Applied to historical shot data from entire run campaigns on the MAST-U, KSTAR, and NSTX tokamaks, this approach, implemented in DECAF, improves vertical displacement event identification accuracy to 98.9%–100%. Further, we explore the application of a physics-based vertical stability metric as an early warning forecaster for vertical displacement events. The development of a linear surrogate model for the plasma current density profile, with a coefficient of determination of 0.992 on the training dataset, enables potential employment of this forecaster in real-time. The application of this approach on historical data from the MAST-U MU02 campaign yields a forecaster with 62.6% accuracy, indicating promise for this method when further refined and potentially coupled with other stability metrics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile

Structure refinement with reverse Monte Carlo (RMC) is a powerful tool for interpreting experimental diffraction data. To ensure that the under-constrained RMC algorithm yields reasonable results, the hybrid RMC approach applies interatomic potentials to obtain solutions that are both physically sensible and in agreement with experiment. To expand the range of materials that can be studied with hybrid RMC, we have implemented a new interatomic potential constraint in RMCProfile that grants flexibility to apply potentials supported by the Large-scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ) molecular dynamics code. This includes machine learning interatomic potentials, which provide a pathway to applying hybrid RMC to materials without currently available interatomic potentials. To this end, we present a methodology to use RMC to train machine learning interatomic potentials for hybrid RMC applications.

Cuillier, Paul↗
DOE OSTI2024

Large-Scale Visualization of 3D Unstructured Groundwater Model Using Cave Automated Virtual Environment

The immersive three-dimensional (3D) virtual reality (VR) visualization of groundwater models allows us to deepen our understanding of aquifer systems and provide better solutions to present groundwater-related problems, such as groundwater recharge, water quality, and sustainability. Visualization assists in accurately developing groundwater models and revealing important subsurface features, including faulting, folding, and unconformity. However, assessing model accuracy poses challenges due to the complexity of geology and groundwater systems. This research demonstrates a workflow to visualize and analyze raw 3D unstructured groundwater model data using an immersive Cave Automated Virtual Environment (CAVE). To visualize the unstructured groundwater model data, the raw dataset is converted into interactive CAVE-compatible formats utilizing a set of tools: ParaView, Blender, and Unity. This enables researchers to immerse themselves in the data, identifying influential patterns and relationships. e resulting insights can inform the development of sophisticated machine-learning models for groundwater level prediction. The CAVE’s immersive capabilities allow intuitive exploration from various perspectives, providing a more holistic understanding of the factors affecting groundwater levels. These insights are crucial to improve predictive models. The CAVE results also facilitate collaborative analysis and have potential applications in training and education. is research demonstrates the value of immersive VR tools such as the CAVE for unraveling intricacies within high-dimensional scientific data to drive real-world forecasting and modeling applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Preliminary Workforce Development and Environmental and Co-use Management Plans for a Floating Offshore Wind Platform - CRADA 609 (Final Report)

Pacific Northwest National Laboratory (PNNL) provided technical assistance to Glosten, Inc. and its affiliate, PelaStar, LLC to advance the development of their floating offshore wind (FOSW) platform. PNNL provided guidance and assessment in two areas that are important to address in the development of FOSW platforms: (1) workforce development and (2) environmental impacts and ocean co-use considerations. This work was funded by the U.S. Department of Energy’s (DOE) Wind Energy Technologies Office (WETO) through Phase 2 of the FLoating Offshore Wind ReadINess (FLOWIN) Prize. It should be noted that the Plans presented in this report are specific to the PelaStar tension-leg platform (TLP) and may not be applicable to all FOSW platforms. Workforce development and environmental/co-use impacts are highly dependent on the geographical region in which activities take place. At the request of PelaStar, PNNL focused on two regions where development may take place: the Gulf of Maine and Northern California. PNNL generated a preliminary Workforce Development Plan for PelaStar, which includes estimated job numbers and skillsets required to establish a workforce to manufacture, install, and operate their platform as part of FOSW projects. The Plan offers methods to increase diversity, equity, and inclusion practices when developing a new workforce and includes colleges and training centers for potential recruitment. Both positive and negative impacts to communities are evaluated, with potential mitigation strategies for reducing negative impacts. The structure of Community Benefit Agreements and Project Labor Agreements are discussed, noting the limitations of the role of a platform manufacturer versus the offshore wind developer. PNNL also drafted a preliminary Environmental and Co-Use Management Plan that serves as a guide to preparing an environmental assessment related to the installation and operation of PelaStar’s unique TLP design, including its potential ecological, socioeconomic, and emissions impacts. The Plan summarizes information on relevant regulatory requirements, potential impact producing factors, monitoring and mitigation measures, and physical and biological resources in the Gulf of Maine and Northern California. One of the primary perceived benefits of the PelaStar TLP is its reduced footprint due to its tensioned tendons versus catenary or taut moorings, but more research must be done as there are no studies on PelaStar’s TLP system to-date. The section also highlights ocean co-use considerations for PelaStar’s TLP system, specifically for fisheries, including existing perspectives, methods, examples, and limitations. The PNNL team established through this preliminary work and review of available literature and resources that there is not yet much research or planning around FOSW. With FOSW being a new industry, many of the findings and planning are adapted from fixed bottom offshore wind, which itself is only just taking off in the United States. More research is needed to establish best practices for workforce development and to assess environmental and ocean co-use impacts and mitigation approaches.

17 WIND ENERGY↗
DOE OSTI2025

High temperature nuclear data measurements of SiC, ZrC, and MgO [Slides]

Performed temperature dependent measurements of SiC and ZrC at ARCS instrument at SNS. Performed temperature dependent measurements of SiC, ZrC, and MgO at VISION instrument at SNS. Performed initial atomistic modeling of these materials using various techniques, including machine learned potentials. Future work includes temperature dependent transmission measurements of these materials, as well as improving the machine learned potentials with more training data and different machine learned frameworks.

ARCS↗
NASA NTRS1988

Antarctic Planetary Testbed (APT): A facility in the Antarctic for research, planning and simulation of manned planetary missions and to provide a testbed for technological development

The notion of using Antarctica as a planetary analog is not new. Ever since the manned space program gained serious respect in the 1950's, futurists have envisioned manned exploration and ultimate colonization of the moon and other extraterrestrial bodies. In recent years, much attention has been focused on a permanently manned U.S. space station, a manned Lunar outpost and a manned mission to Mars and its vicinity. When such lofty goals are set, it is only prudent to research, plan and rehearse as many aspects of such a mission as possible. The concept of the Antarctic Planetary Testbed (APT) project is intended to be a facility that will provide a location to train and observe potential mission crews under conditions of isolation and severity, attempting to simulate an extraterrestrial environment. Antarctica has been considered as an analog by NASA for Lunar missions and has also been considered by many experts to be an excellent Mars analog. Antarctica contains areas where the environment and terrain are more similar to regions on the Moon and Mars than any other place on Earth. These features offer opportunities for simulations to determine performance capabilities of people and machines in harsh, isolated environments. The initial APT facility, conceived to be operational by the year 1991, will be constructed during the summer months by a crew of approximately twelve. Between six and eight of these people will remain through the winter. As in space, structures and equipment systems will be modular to facilitate efficient transport to the site, assembly, and evolutionary expansion. State of the art waste recovery/recycling systems are also emphasized due to their importance in space.

Ahmadi, Mashid↗
NASA NTRS1990

Intelligent tutoring systems for space applications

Artificial Intelligence has been used in many space applications. Intelligent tutoring systems (ITSs) have only recently been developed for assisting training of space operations and skills. An ITS at Southwest Research Institute is described as an example of an ITS application for space operations, specifically, training console operations at mission control. A distinction is made between critical skills and knowledge versus routine skills. Other ITSs for space are also discussed and future training requirements and potential ITS solutions are described.

Luckhardt-Redfield, Carol A.↗
NASA NTRS1993

Psychophysiological investigations of the biomedical problems of manned spaceflight

The Final Report on psychophysiological investigations of the biomedical problems of manned spaceflight is presented. In the first project, statistical analyses of human autonomic data were performed. The objectives were the following: to establish a relational data base containing human psychophysiological data obtained from Shuttle flight experiments and ground-based research over a 20 year period; to enable multi-user access and retrieval of these data for subsequent analyses and for possible inclusion in the proposed Life Sciences Data Archive; and to enable/conduct statistical analyses across several experiments on large subject populations which can thereby provide definitive answers to questions on human autonomic and behavioral responses and adaptation to environmental stressors on Earth and in space. The second project studied motion sickness. The objectives were: to test/develop hardware and procedures to be incorporated into preflight training of crewmembers of Spacelab-J; and to examine spin-off applications of AFT. The third project studied orthostatic intolerance. The objective was to test the feasibility of applying autogenic-feedback training as a potential treatment for postflight orthostatic intolerance.

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