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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Space Communication Artificial Intelligence for Link Evaluation Terminal (SCAILET)

A software application to assist end-users of the high burst rate (HBR) link evaluation terminal (LET) for satellite communications is being developed. The HBR LET system developed at NASA Lewis Research Center is an element of the Advanced Communications Technology Satellite (ACTS) Project. The HBR LET is divided into seven major subsystems, each with its own expert. Programming scripts, test procedures defined by design engineers, set up the HBR LET system. These programming scripts are cryptic, hard to maintain and require a steep learning curve. These scripts were developed by the system engineers who will not be available for the end-users of the system. To increase end-user productivity a friendly interface needs to be added to the system. One possible solution is to provide the user with adequate documentation to perform the needed tasks. With the complexity of this system the vast amount of documentation needed would be overwhelming and the information would be hard to retrieve. With limited resources, maintenance is another reason for not using this form of documentation. An advanced form of interaction is being explored using current computer techniques. This application, which incorporates a combination of multimedia and artificial intelligence (AI) techniques to provided end-users with an intelligent interface to the HBR LET system, is comprised of an intelligent assistant, intelligent tutoring, and hypermedia documentation. The intelligent assistant and tutoring systems address the critical programming needs of the end-user.

Shahidi, Anoosh K.↗
DOE OSTI2020

Growing field of materials informatics: databases and artificial intelligence

The paradigm of molecular discovery in the chemical and pharmaceutical industry has followed a repetitive succession of screening and synthesis, involving the analysis of individual molecules that were both natural and produced. This ability to generate and screen libraries of compounds has found an echo in solid-state physics with the demand to explore and produce new materials for testing. In response to this demand, a golden age of materials discovery is being developed, with progress on important areas of both basic science and device applications. The confluence of theoretical and simulation methods, together with the availability of computation resources, has established the “materials genome” approach that is used by a growing number of research groups around the world with the goal of innovating on materials through systematic discovery. Here, an overview of this group of methodologies in tackling the ever-increasing complexity of computational materials science simulations is provided. Computational simulation is highlighted as a major component of rational design and synthesis of new materials with targeted properties, describing progress on databases and large data treatment. Tools for new materials discovery, including progress on the deployment of new data repositories, the implementation of high-throughput simulation approaches, and the development of artificial intelligence algorithms, are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Advanced Computing, Data Science, and Artificial Intelligence Research Opportunities for Energy-Focused Transportation Science

The Energy Efficient Mobility Systems (EEMS) technology landscape is complex and rapidly evolving, which provides both tremendous opportunities and formidable challenges. Significant alterations to the mobility landscape are underway due to the advent of vehicle and infrastructure connectivity, autonomous driving, and rapid passenger- and freight-vehicle electrification. Advanced computing will play an increasingly important role in enabling the EEMS program to understand and identify the most important levers to improve the energy productivity of future integrated mobility systems. It is also driving new approaches to mobility and the research to unlock an affordable, efficient, safe, and accessible transportation future. Driving much of this change is the collection, analysis, and strategic use of massive amounts of diverse, complex data from infrastructure and vehicles with on-board sensors and data storage and transmission capabilities. Diverse and representative data are key to implementing approaches to maximize mobility energy productivity. While high-fidelity modeling of integrated transportation networks has strengthened our understanding of dynamic movement and behavior patterns, existing tools must be expanded beyond their current focus. This work necessitates data infrastructure investments (e.g., secure-streaming data platforms driven by ubiquitous sensors and video analytics) as well as investments in critical capabilities for large-scale automated analysis and organization using modern machine learning, statistics, and artificial intelligence. Other chief needs include agile, large-scale storage that can be quickly searched and queried for relevant data to support validation and model development, data-sharing agreements, and formatting standards for key data types. The future of public transit must be explored in greater detail, research must inform design, and opportunities must be identified for improving the mobility productivity of public transit in both urban and rural America.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design

Conspectus The variability of chemical bonding in open-shell transition-metal complexes not only motivates their study as functional materials and catalysts but also challenges conventional computational modeling tools. Here, tailoring ligand chemistry can alter preferred spin or oxidation states as well as electronic structure properties and reactivity, creating vast regions of chemical space to explore when designing new materials atom by atom. Although first-principles density functional theory (DFT) remains the workhorse of computational chemistry in mechanism deduction and property prediction, it is of limited use here. DFT is both far too computationally costly for widespread exploration of transition-metal chemical space and also prone to inaccuracies that limit its predictive performance for localized d electrons in transition-metal complexes. These challenges starkly contrast with the well-trodden regions of small-organic-molecule chemical space, where the analytical forms of molecular mechanics force fields and semiempirical theories have for decades accelerated the discovery of new molecules, accurate DFT functional performance has been demonstrated, and gold-standard methods from correlated wavefunction theory can predict experimental results to chemical accuracy. The combined promise of transition-metal chemical space exploration and lack of established tools has mandated a distinct approach. In this Account, we outline the path we charted in exploration of transition-metal chemical space starting from the first machine learning (ML) models (i.e., artificial neural network and kernel ridge regression) and representations for the prediction of open-shell transition-metal complex properties. The distinct importance of the immediate coordination environment of the metal center as well as the lack of low-level methods to accurately predict structural properties in this coordination environment first motivated and then benefited from these ML models and representations. Once developed, the recipe for prediction of geometric, spin state, and redox potential properties was straightforwardly extended to a diverse range of other properties, including in catalysis, computational “feasibility”, and the gas separation properties of periodic metal–organic frameworks. Interpretation of selected features most important for model prediction revealed new ways to encapsulate design rules and confirmed that models were robustly mapping essential structure–property relationships. Encountering the special challenge of ensuring that good model performance could generalize to new discovery targets motivated investigation of how to best carry out model uncertainty quantification. Distance-based approaches, whether in model latent space or in carefully engineered feature space, provided intuitive measures of the domain of applicability. With all of these pieces together, ML can be harnessed as an engine to tackle the large-scale exploration of transition-metal chemical space needed to satisfy multiple objectives using efficient global optimization methods. In practical terms, bringing these artificial intelligence tools to bear on the problems of transition-metal chemical space exploration has resulted in ML-model assessments of large, multimillion compound spaces in minutes and validated new design leads in weeks instead of decades.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Artificial Intelligence Enhancements to Imagery for Space Operations

Philosophy classes still ponder the question asked by Dr. George Berkely, an Anglican Bishop and philosopher in the 1600’s-- “If a tree falls in a forest and no one is around to hear it, does it make a sound?” With that in mind, I ask the following—If a still image or motion imagery from a space mission cannot be found during a search, does it exist? Since the beginning of spaceflight, imagery has been a key form of data collected. Whether for mere curiosity (what does Earth look like from Space?), or for operational reasons (did the solar panel deploy?), or for engineering purposes (what was that object that floated away from the spacecraft?), imagery has been included in space missions. To be useful, though, the image or motion imagery must be accessible and accessed when needed. During the analog era, that typically meant captions and numbers associated with the physical media. With “born digital” imagery, it is possible to add metadata to the image data file. This metadata might include the date and time of capture, mission, camera, exposure data, and similar data fields. Many modern cameras embed some basic metadata into the image file at the moment of capture. The reality, though, is even with today’s born-digital enhancements with embedded metadata at the time of capture, reviewing and cataloging still and motion imagery is very labor intensive. Humans review the imagery for sensitive content (privacy concerns, imagery containing proprietary data/subject matter), and to identify imagery containing crew members or imagery that should be reviewed for engineering or scientific reasons. All this review and manual data entry is very time-consuming. Many improvements in Artificial Intelligence (AI), Machine Learning, and processing power now make it possible to identify persons, objects, motion, color, audio with sensitive content, and other details after or while the imagery is captured.

Rodney Grubbs↗
DOE OSTI2024

Artificial-intelligence-driven shot reduction in quantum measurement

Variational Quantum Eigensolver (VQE) provides a powerful solution for approximating molecular ground state energies by combining quantum circuits and classical computers. However, estimating probabilistic outcomes on quantum hardware requires repeated measurements (shots), incurring significant costs as accuracy increases. Optimizing shot allocation is thus critical for improving the efficiency of VQE. Current strategies rely heavily on hand-crafted heuristics requiring extensive expert knowledge. This paper proposes a reinforcement learning (RL)-based approach that automatically learns shot assignment policies to minimize total measurement shots while achieving convergence to the minimum of the energy expectation in VQE. The RL agent assigns measurement shots across VQE optimization iterations based on the progress of the optimization. This approach reduces VQE's dependence on static heuristics and human expertise. When the RL-enabled VQE is applied to a small molecule, a shot reduction policy is learned. The policy demonstrates transferability across systems and compatibility with other wavefunction Ansätze. In addition to these specific findings, this work highlights the potential of RL for automatically discovering efficient and scalable quantum optimization strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Approximate Matching as a Key Technique in Organization of Natural and Artificial Intelligence

The basic property of an intelligent system, natural or artificial, is "understanding". We consider the following formalization of the idea of "understanding" among information systems. When system I issues a request to system 2, it expects a certain kind of desirable reaction. If such a reaction occurs, system I assumes that its request was "understood". In application to simple, "push-button" systems the situation is trivial because in a small system the required relationship between input requests and desired outputs could be specified exactly. As systems grow, the situation becomes more complex and matching between requests and actions becomes approximate.

Mack, Marilyn↗
DOE OSTI2020

Optimization and Prediction of Spectral Response of Metasurfaces Using Artificial Intelligence

Hot-electron generation has been a topic of intense research for decades for numerous applications ranging from photodetection and photochemistry to biosensing. Recently, the technique of hot-electron generation using non-radiative decay of surface plasmons excited by metallic nanoantennas, or meta-atoms, in a metasurface has attracted attention. These metasurfaces can be designed with thicknesses on the order of the hot-electron diffusion length. The plasmonic resonances of these ultrathin metasurfaces can be tailored by changing the shape and size of the meta-atoms. One of the fundamental mechanisms leading to generation of hot-electrons in such systems is optical absorption, therefore, optimization of absorption is a key step in enhancing the performance of any metasurface based hot-electron device. Here we utilized an artificial intelligence-based approach, the genetic algorithm, to optimize absorption spectra of plasmonic metasurfaces. Using genetic algorithm optimization strategies, we designed a polarization insensitive plasmonic metasurface with 90% absorption at 1550 nm that does not require an optically thick ground plane. We fabricated and optically characterized the metasurface and our experimental results agree with simulations. Finally, we present a convolutional neural network that can predict the absorption spectra of metasurfaces never seen by the network, thereby eliminating the need for computationally expensive simulations. Our results suggest a new direction for optimizing hot-electron based photodetectors and sensors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗