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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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DOE OSTI2024

Predicting Partial Atomic Charges in Metal–Organic Frameworks: An Extension to Ionic MOFs

Molecular simulation is an invaluable tool to predict and understand the usage of metal–organic frameworks (MOFs) for gas storage and separation applications. Accurate partial atomic charges, commonly obtained from density functional theory (DFT) calculations, are often required to model the electrostatic interactions between the MOF and adsorbates, especially when the adsorbates have dipole or quadrupole moments, such as water and CO 2 . Machine learning (ML) models have been previously employed to predict partial charges and avoid the computational cost associated with DFT calculations. However, previous ML models suffer from small training data sets, which limit their scope of application. In this work, we introduce two novel machine learning models, PACMOF2-neutral and PACMOF2-ionic, aimed at predicting the density-derived electrostatic and chemical (DDEC6) partial atomic charges for both neutral and ionic MOFs. These models not only yield DFT-level accuracy at a fraction of the computational cost but also demonstrate a remarkable improvement in prediction of adsorption, as validated with grand canonical Monte Carlo simulations. Furthermore, the robustness and fast computational time of the PACMOF2 models, along with their transferability to other porous materials such as covalent organic frameworks and zeolites, underscores their potential in high-throughput screening of MOFs for diverse applications.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

SWIPE: Spectral Water Inversion Processor and Emulator

Degradation of Earth’s inland water resources due to anthropogenic perturbations and climate anomalies at both local and global scales continues to place human health at substantial risk. There is now a growing necessity to develop pragmatic approaches that allow timely and effective extrapolation of local processes, to spatially resolved global products, and to promote operational and sustainable resource policy management. This presentation will be discussing the progress made developing SWIPE: Spectral Water Inversion Processor and Emulator. SWIPE is a platform for advanced modeling of coastal and inland aquatic habitats. The goal is create a comprehensive and cohesive system to leverage recent advancements in computation and machine learning to develop a synthetic training ground for sensitivity studies and algorithm development. The four principal facets of SWIPE include: 1. Advanced two-layer coated sphere bio-optical modeling and GPU radiative transfer modeling, 2. Big Data involving massive synthetic spectral libraries of optical properties of various global aquatic particles, surface reflectance, and top-of-atmosphere reflectance, all at hyperspectral resolution leveraging high-end computing systems at NASA Ames Research Center, 3. Deep Learning for algorithm development for water quality inversion of concentrations of common biogeophysical variables as well as optics, full uncertainty characterization by water type, and forward emulation, and lastly, 4. Image Processing for application of developed retrieval algorithms for both hyperspectral and multispectral sensors with experimental corrections for global adjacency, noise, sunglint, and benthic reflectance. This presentation will demonstrate the Equivalent Algal Populations (EAP) two-layer coated sphere scattering model which has been used develop spectral libraries of hyperspectral inherent optical properties of roughly 80 species of phytoplankton, covering 15 different classes and nine taxonomic functional types. The EAP model was also used to derive spectral properties of 10 different non-algal particle functional types. Examples of how the SMART-G (Speed-up Monte-carlo Advanced Radiative Transfer using GPU) radiative transfer code is used to model optically complex aquatic signals will be presented and discussed in the context of creating a massive synthetic database which can leverage the full power of next generation machine learning techniques and high end computing for water quality inversion. We will discuss our active investigation in things like appropriate model architectures, dimensionality reduction techniques such as PCA and autoencoders, uncertainty quantification and abstaining, and which variables actually benefit most from hyperspectral information versus multispectral resolution. We are also curious about questions relating to cost/benefit analysis in terms of computation resources, neural network complexity, and data volumes. Answers to these questions will hopefully elaborate on cost efficiency for potential future sensor design considerations.

SWIPE↗

NASA NTRS2022

Sustainable Aviation Operations and the Role of Information Technology and Data Science: Background, Current Status and Future Directions

This paper reviews the achievements of the international community towards environmentally friendly aviation operations, also referred to as Sustainable Aviation Operations in the last 25 years and the aspirations and goals to limit the impact of aviation and climate in the future. The framework for achieving global progress is provided by the International Civil Aviation Organization. NASA and FAA supported research and development to advance ATM concepts, and implemented the technology, concepts, and procedures that were responsible for creating fuel efficient flights. Historically aviation operations have been analyzed using physics-based models and provide information for making operational decisions. Future developments in aviation operations require new concepts, procedure, modeling, and analysis techniques. There is an increasing interest in applying methods based on Machine Learning Techniques to problems in Air Traffic Management. Aviation operations involving many decision makers, multiple objectives, poor or unavailable physics-based models and the availability of a rich historical database provide opportunities to exploit the richness of data-driven methods. The promises and challenges in applying Machine Learning Techniques to Air Traffic Management are discussed in the paper along with the testing and trustworthiness required for adoption of the techniques in operations.

Sustainable Aviation, Data Science, Machine Learni↗

NASA NTRS2022

Sustainable Aviation Operations and the Role of Information Technology and Data Science: Background, Current Status and Future Directions

Sustainable Aviation, Data Science, Machine Learni↗

NASA NTRSDate not supplied

A Machine-Learning Approach to Assess Aircraft Engine System Performance

Artificial intelligence (AI)/machine learning, and big data are transforming the global business environment. They have become the most disruptive technologies for organizations to improve workplace efficiency and productivity. This work explored the application of machine learning-based predictive analytics that would enable aircraft engine designers to estimate engine system performance quickly during the conceptual design stage. Supervised machine-learning algorithm was employed to study patterns in an existing database of production and research turbofan engines, and built predictive analytics for use in predicting system performance of new turbofan designs. Specifically, the author developed deep-learning analytics to predict turbofan system weight, using turbofan design parameters as the input. The predictive analytics were trained and deployed in Keras, an open-source neural networks API (application program interface) written in Python, with TensorFlow (an open-source artificial AI library developed by Google) serving as the backend engine. The current engine-weight prediction results, together with those for the TSFC (thrust specific fuel consumption) and core-size predictions that were studied previously by the author, show that machine learning-based predictive analytics can be an effective, time-saving tool for aircraft engine design-space exploration during the conceptual design stage. It would enable expeditious identification of the best engine design amongst several candidates.

Michael T Tong↗

DOE OSTI2026

Construction of generalized quasilinear diffusion coefficient using neural networks with physical restrictions

The quasilinear diffusion coefficient (D QL ) derived from our machine learning framework shows comparable trends with the ground truth D QL obtained from GENRAY-CQL3D simulations. Additionally, for the strong absorption cases, the radial current drive profiles generated using the D QL from our model exhibit consistent behavior with those obtained from the original simulation. These findings indicate the potential of our surrogate modeling approach with physical restrictions to replicate key wave–plasma interaction characteristics while reducing computational costs. Traditionally, calculating D QL for wave–particle interactions relies on computationally intensive wave simulations coupled with Fokker–Planck solvers. To address this challenge, we developed a machine learning-based surrogate model with physical restrictions derived from cold plasma theory and bounce-averaged damping effects. First, we establish the propagation domain of Lower Hybrid Waves in the (N∥, ρ) space by identifying the accessibility limit and determining the upper and lower bounds of N∥ using the Potential Power Deposition (PPD) method. Subsequently, leveraging a database constructed using Latin hypercube sampling alongside the underlying physical restrictions (e.g. PPD), machine learning methods including U-Net and Recurrent Neural Networks are employed to design a physics-restricted machine learning framework capable of reconstructing D QL .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Summary of the 5th IAEA technical meeting on fusion data processing, validation and analysis (FDPVA)

The purpose of the 5th International Atomic Energy Agency technical meeting on fusion data processing, validation and analysis (FDPVA) (Ghent University, Ghent, Belgium, 12–15 June 2023) was to provide a platform during which a set of topics relevant to FDPVA were discussed with the view of meeting the needs of next step fusion devices such as ITER. The validation and analysis of experimental data obtained from diagnostics used to characterize fusion plasmas are crucial for a knowledge-based understanding of the physical processes governing the dynamics of these plasmas. This paper presents the recent progress and achievements in the domain of plasma diagnostics data analysis and synthetic diagnostics reported at the meeting, including concept description of new devices; fusion databases; integrated data analysis; inverse problems; uncertainty propagation, verification and validation; probabilistic methods and machine learning. The relevant results underline trends observed in the current major fusion confinement devices.

fusion databases↗

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↗

NASA NTRSDate not supplied

Machine Learning Applications to Metal-Silicate Equilibria and their Insights into Core Formation

An extensive number of studies have experimentally investigated how elements distribute between metal and silicate phases, to better constrain core-mantle chemical equilibrium. Here, we present a new database compiling all (to our knowledge) experimental data on liquid metal-silicate partitioning from 118 peer-reviewed publications. We applied various machine learning techniques to gain further insights into these partitioning equilibria and their dependencies. We performed a network analysis to investigate the relationship between experiments and partition coefficients, which enables visualizing gaps in the experimental dataset and biases related to varying experimental conditions and analytical setup. In addition, semi-empirical thermodynamic models are commonly used to extrapolate these chemical reactions to the wide range of pressure, temperature and compositional conditions of planetary differentiation. These models are based on linear regressions that assume continuous relationship between partition coefficients and experimental variables. Here, we considered random forest regressions, which are algorithms based on ensembles of decision trees and does not consider continuous effects of each variable. The application of this regression significantly improves the prediction of metal-silicate partitioning for several elements including Ni, Si and Cr. We will show how this new approach improves our understanding of elemental exchange between metal and silicate and their implications for the Earth’s core formation.

siderophile element↗

NASA NTRS2018

Estimating Helicopter Noise Abatement Information with Machine Learning

Machine learning techniques are applied to the NASA Langley Research Center's expansive database of helicopter noise measurements containing over 1500 steady flight conditions for ten different helicopters. These techniques are then used to develop models capable of predicting the operating conditions under which significant Blade-Vortex Interaction noise will be generated for any conventional helicopter. A measure for quantifying the overall ground noise exposure of a particular helicopter operating condition is developed. This measure is then used to classify the measured flight conditions as noisy or not-noisy. These data are then parameterized on a nondimensional basis that defines the main rotor operating condition and are then scaled to remove bias. Several machine learning methods are then applied to these data. The developed models show good accuracy in identifying the noisy operating region for helicopters not included in the training data set. Noisy regions are accurately identified for a variety of different helicopters. One of these models is applied to estimate changes in the noisy operating region as vehicle drag and ambient atmospheric conditions are varied.

Greenwood, Eric↗

DOE OSTI2024

Digital bead modeling for wire-arc directed energy deposition

Prediction of 2D cross-section and full 3D geometry for stacked weld beads is critical for the outcome of wire-arc directed energy deposition (DED) parts; however, most additive path planning software packages model beads as extrusions of a rectangle. Weld beads are not rectangular, and the resulting shape is dependent upon physics effects at the moment of deposition. Physics phenomena such as the geometry of the underlying surface, the heat input of the welding mode, and the direction of gravity contribute to bead shape. Here, this paper presents a novel implicit modeling method that discretizes a 2D area or 3D volume of space into pixels or voxels and constructs fields based on these physics phenomena. The fields are combined using a weighting scheme trained on 3D scan measurements of welds and wire-arc DED prints. Pixels or voxels are added until the known amount of deposited volume has been achieved. Thereby, a strong conservation of mass principle is applied to the process. Utilizing machine learning techniques, the present model can be trained on a database of scans allowing for the representation of a wide variety of prints. Results show that this method can produce predictions with realistic bead morphology and sub-millimeter form error.

Bead geometry modeling↗

NASA NTRSDate not supplied

Interpretable Tree-Based and Graph Neural Network Approaches for Novel Solid State Electrolyte Design

All-solid-state batteries with Li metal anode can address the safety issues surrounding traditional Li-ion batteries as well as the demand for higher energy densities. However, the development of solid electrolytes simultaneously possessing high ionic conductivity and good chemical and electrochemical stabilities has proven to be a challenge. I will present our informatics approach to explore the Li compound space for promising solid electrolytes using high-throughput multi-property screening and interpretable machine learning. This is accomplished through the generation of a large database of battery-related materials properties of Li compounds. We use tree-based ensemble learning methods and graph neural network approaches to accurately learn relationships between crystal structures and corresponding thermodynamic and kinetic properties, with interpretability being a major focus. Our models give us the ability to enable rapid discovery and design of novel solid-state battery chemistries.

Materials discovery↗

NASA NTRSDate not supplied

Interpretable ML Approaches for Novel Solid State Electrolyte Design

Shreyas J Honrao↗

NASA NTRS2019

Machine Learning-Based Atmospheric Phenomena Detection Platform

As the number of Earth pointing satellites has increased over the last several decades, the data volume retrieved from instruments onboard these satellites has also increased. It is expected that this trend will continue as more data intensive missions and small satellite constellations are launched. Currently, feature detection - namely atmospheric phenomena - in these datasets is performed manually and is thus not scalable with the growing data archives. Recent advancements in computational efficiency allow for the Earth science community to leverage machine learning to identify interesting atmospheric phenomena. Given the wide range of distinctive features in various atmospheric phenomena, a specialized machine learning model is required for accurate detection of these phenomena independently. The Phenomena Portal, developed at NASA IMPACT, is designed to provide visualization for the output from these machine learning models. In addition, detected events for each atmospheric phenomena are stored in a database that can be used to more easily use/subset larger spatiotemporal datasets. The user interface also incorporates additional features to enhance the user experience including spatiotemporal analysis, multiple base layer images, and a slider to filter events with lower probabilities of positive detection. Each detection supports user feedback on whether the detection is true or false that can then be stored and used to improve the machine learning model performance.

Gurung, Iksha↗

NASA NTRSDate not supplied

A Machine Learning Approach to Design Shape Memory Alloys for NASA Applications

Shape memory alloys (SMAs) are a unique class of materials with several remarkable properties including shape recovery, superelasticity, etc. Nickel-titanium (NiTi) based alloys are the most widely studied of this class, with compositions including ternary, quaternary, or higher additions being considered. Especially important for many NASA applications is the ability to tune the martensitic phase transition temperature of NiTi alloys by varying the alloy composition and processing conditions. In addition, low hysteresis and an acceptable recoverable transformation strain are required. Over the past several years, a significant database of SMA properties has been assembled by NASA researchers. Such a database is ideal for data science-based approaches. We present results from our machine learning approach for designing new SMAs with target properties within our range of interest. Our developed models are capable of accurately predicting the transition temperature, hysteresis, and transformation strain of SMAs across a wide range of compositions. This approach has the potential to significantly accelerate the discovery and design of new SMA materials.

Shreyas Jaikumar Honrao↗

DOE OSTI2025

Enzyme Engineering Database (EnzEngDB): a platform for sharing and interpreting sequence–function relationships across protein engineering campaigns

The discovery and engineering of new enzymes is important across the bioeconomy, with diverse applications from foods to pharmaceuticals, sensors to agriculture. However, enzyme engineering, in particular machine learning-guided engineering, is hampered by a lack of data. Currently there exists no database designed to capture and interpret datasets created in this domain, nor are there easy analysis and visualisation tools. We developed the Enzyme Engineering Database to provide a centralized resource and an online analysis tool to consolidate sequence-function data from enzyme engineering campaigns, thereby making three contributions: (i) a database into which researchers can deposit public data, (ii) visualisation and analysis tools for protein engineers to analyse their own data or compare enzyme variants to other engineering campaigns, and (iii) a gold-standard dataset for benchmarking automated extraction along with the first large language model extraction pipeline specific for enzyme engineering campaigns. The Enzyme Engineering Database is accessible at http://enzengdb.org/.

Long, Yueming [California Institute of Technology ↗

NASA NTRSDate not supplied

Increasing accessibility to deep learning-based analytics for space biology: pretrained models, transfer learning, and analytics platform development

Biological systems react in complex ways to the stressors of spaceflight, and the data capturing these relationships is concomitantly high-dimensional and complex. Deep learning and machine learning approaches are increasingly popular as an analytical approach for space biosciences, due to their ability to model complex relationships in complex data. However, such approaches often require large datasets and extensive computational resources. New approaches that minimize data sizes and computational power needed to leverage machine learning, and resources that make these approaches accessible, are needed to increase accessibility and adoption of machine learning in the space biosciences. Transfer learning, in which a pretrained model of broad utility is trained on a large dataset, and subsequently reused on downstream applications for which data is more limited, is one approach to minimizing data and computational intensity of deep learning applications. This transfer learning approach results in more performant models in high-dimensional, low-sample-size settings such as space biology, as compared to training models on limited data from scratch. This presentation will outline efforts to generate pretrained models for the space biology community, and highlight transfer learning applications modeling microbial antibiotic resistance during spaceflight. Finally, in order to increase accessibility of these models and tools, as well as others, for the broader space biology community, we present a modeling and analysis platform facilitating machine learning applications in space biology. This platform streamlines machine learning training and analysis in a notebook format, facilitates download and use of space biology data from the NASA GeneLab database, and can be utilized on NASA-hosted servers or downloaded and hosted locally. This effort, as part of the AI4LS (Artificial Intelligence for Life in Space) working group, will increase accessibility, feasibility, and performance of machine learning approaches for the space biology community.

Adrienne Hoarfrost↗

NASA NTRS1995

Studying the Sky/Planets Can Drown You in Images: Machine Learning Solutions at JPL/Caltech

JPL is working to develop a domain-independent system capable of small-scale object recognition in large image databases for science analysis. Two applications discussed are the cataloging of three billion sky objects in the Sky Image Cataloging and Analysis Tool (SKICAT) and the detection of possibly one million small volcanoes visible in the Magellan synthetic aperture radar images of Venus (JPL Adaptive Recognition Tool, JARTool).

geomorphology↗