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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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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

A NASA Perspective on Quantum AI, Error Correction, and Beyond

Quantum computing is one of the most enticing computational paradigms with the potential to revolutionize diverse areas of future-generation computational systems. While quantum computing hardware has advanced rapidly, from tiny laboratory experiments to quantum chips that can outperform even the largest supercomputers on specialized computational tasks, these noisy-intermediate scale quantum (NISQ) processors are still too small and non-robust to be directly useful for any real-world applications. We discuss the prospects for quantum computing and AI, highlighting advances in algorithms, both near- and longer-term. Quantum error correction is critical to the realization of any such vision. The talk with touch on some recent exciting advanced in quantum error correction, particularly in dynamical codes. The talk will conclude with an example of how the combination of quantum computing and artificial intelligence can help probe fundamental aspect of quantum physics.

quantum optimization algorithms and sampling↗
DOE OSTI2024

Picasso: Memory-Efficient Graph Coloring Using Palettes With Applications in Quantum Computing

A coloring of a graph is an assignment of colors to vertices such that no two neighboring vertices have the same color. The need for memory-efficient coloring algorithms is motivated by their application in computing clique partitions of graphs arising in quantum computations where the objective is to map a large set of Pauli strings into a compact set of unitaries. We present Picasso, a randomized memory-efficient iterative parallel graph coloring algorithm with theoretical sublinear space guarantees under practical assumptions. The parameters of our algorithm provide a trade-off between coloring quality and resource consumption. To assist the user, we also propose a machine learning model to predict the coloring algorithm’s parameters considering these trade-offs. We provide a sequential and a parallel implementation of the proposed algorithm. We perform an experimental evaluation on a 64-core AMD CPU equipped with 512 GB of memory and an Nvidia A100 GPU with 40GB of memory. For a small dataset where existing coloring algorithms can be executed within the 512 GB memory budget, we show up to 68× memory savings. On massive datasets we demonstrate that GPU-accelerated Picasso can process inputs with 49.5× more Pauli strings (vertex set in our graph) and 2,478× more edges than state-of-the-art parallel approaches.

artificial intelligence, quantum computing↗
DOE OSTI2026

Toward a microscopic picture of hadronization and multi-parton processes

This project advanced the understanding of how quarks and gluons produced in high-energy collisions transform into the hadrons observed in particle detectors, a fundamental process known as quantum chromodynamics (QCD) hadronization. By combining theoretical calculations, quantum simulation methods, and modern AI techniques, the research developed new tools to study multi-parton dynamics and nonperturbative effects that are essential for interpreting data from current and future nuclear physics experiments. Key outcomes include new theoretical frameworks for jet and hadron measurements, pioneering quantum simulation algorithms for real-time dynamics in field theories, and the development of advanced machine-learning models, such as diffusion models and explainable classifiers, to simulate and analyze collider events. These results are directly relevant to experiments at Jefferson Lab, Brookhaven National Laboratory, and the future Electron-Ion Collider, and they also have a broader impact in areas such as quantum information science and data-driven modeling of complex systems. The project supported the training of graduate students and postdoctoral fellows and contributed to the broader scientific community through publications, workshops, and collaborative activities. Overall, this work provides new insights into the microscopic mechanisms of hadron formation and establishes a foundation for future studies at the intersection of nuclear physics, artificial intelligence, and quantum computing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2015

Advanced Computing Support at NASA Advanced Supercomputing (NAS) Division

NAS (NASA Advanced Supercomputing) Division: Advanced Computing: High-End Computing Capability (HECC) Project; Quantum Artificial Intelligence Lab (QuAIL); NASA Earth Exchange (NEX); Data Analytics Infrastructure for NASA; Cloud Services for Science & Engineering Projects.

Advanced Computing↗
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 NTRS2019

Overview of NASA QuAIL Team Research

NASA is constantly confronting massively challenging computational problems. These problems have the potential to limit mission scope and aim. NASA's Quantum Artificial Intelligence Laboratory (QuAIL) Group was formed to determine the potential for quantum computation to enable more ambitious NASA missions in the future. This presentation highlights recent work by the QuAIL team that is focused on physics insights and applications associated with the D-Wave 2000Q quantum annealing hardware that is located at NASA Ames Research Center.

Shon Grabbe↗
DOE OSTI2026

Quantum Computing for AI-based Design and Optimization of Electric Motors

Knowledge-based artificial intelligence and hierarchical fuzzy logic offer an interpretable framework for electricvehicle motor preliminary design, but their computational burden grows with linguistic granularity and coupled design-space size. This paper presents a reduced quantum reformulation of the hierarchical fuzzy inference of air-gap flux density, a representative level-one motor-design parameter. Starting from the published electric-vehicle motor-design framework, a three-term fuzzy prototype is constructed from the original inference structure. The reduced model is then reformulated as a modular quantum register-oracle system, in which each hierarchical subrelation is encoded as a block oracle and evaluated through superpositionbased candidate-label testing. The proposed modular quantum formulation reproduces the reduced classical prototype after block fusion. A resource analysis shows that the reduced modular system requires seven qubits per block and twenty-two qubits in a straightforward four-block implementation. Finally, a crossovercomplexity model is derived to identify the regime in which quantum candidate search may become favorable relative to hierarchical fuzzy inference. The results show that no quantum advantage should be claimed for the present one-output reduced benchmark, but that a plausible crossover emerges for larger joint candidate spaces and higher linguistic granularity. The work therefore establishes a technically consistent starting point for future quantum-assisted electric-vehicle motor-design optimization.

Kumar, Praveen [ORNL] (ORCID:0000000291877857)↗
DOE OSTI2026

Uncertain quantum computing futures and potential energy and physical resource impacts at scale

Considerable attention has recently focused on the vast energy and water demands of supercomputing, namely large-scale data centers that underpin artificial intelligence (AI), one of the great disruptors of contemporary society. Looking ahead some years from now, quantum computing is poised to disrupt established computing paradigms once again. Scientists and engineers are now working intensely to bring this century-old dream of physicists to fruition. Yet, as quantum computers begin to be integrated with classical supercomputing architectures, the implications for energy and physical resource use also need to be understood, especially how they compare to today’s AI data centers. These impacts have not yet been quantified by the research community – a notable gap in the literature, even if commercial-scale deployment of Quantum-Accelerated Computing Infrastructure (QuACI) is not expected for a few more years. This study is the first to conduct such an assessment. Using publicly available information from academic sources and private industry, we characterize multiple configurations of superconducting qubit-based, fault-tolerant quantum computers (FTQC) that could plausibly be deployed at scale in the 2030s and into the 2040s. By parameterizing these FTQC systems at a process level, we conduct a prospective scenario analysis to quantify their energy and physical resource needs. While these estimates are uncertain, given the current state of quantum technologies and their unknown future trajectories, important insights can already be drawn. One key finding is that while the electricity needs for a fleet of FTQCs are within the bounds of previous modeling studies that have explored high electricity demand futures, the needs for certain physical resources, namely water and helium-3, could pose bottlenecks to QuACI scale-up.

Computing↗
DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Integrating quantum computing resources into scientific HPC ecosystems

Quantum Computing (QC) offers significant potential to enhance scientific discovery in fields such as quantum chemistry, optimization, and artificial intelligence. Yet QC faces challenges due to the noisy intermediate-scale quantum era’s inherent external noise issues. Here, this paper discusses the integration of QC as a computational accelerator within classical scientific high-performance computing (HPC) systems. By leveraging a broad spectrum of simulators and hardware technologies, we propose a hardware-agnostic framework for augmenting classical HPC with QC capabilities. Drawing on the HPC expertise of the Oak Ridge National Laboratory (ORNL) and the HPC lifecycle management of the Department of Energy (DOE), our approach focuses on the strategic incorporation of QC capabilities and acceleration into existing scientific HPC workflows. This includes detailed analyses, benchmarks, and code optimization driven by the needs of the DOE and ORNL missions. Our comprehensive framework integrates hardware, software, workflows, and user interfaces to foster a synergistic environment for quantum and classical computing research. This paper outlines plans to unlock new computational possibilities, driving forward scientific inquiry and innovation in a wide array of research domains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

A NASA Perspective on Quantum Computing, with Ties to Operator Algebras

The talk will survey work done by the NASA Quantum Artificial Intelligence Laboratory (QuAIL), particularly algorithms and protocols in which operator algebras may play a role. The talk will focus on recent work advancing quantum error correction and error mitigation, and will touch on other topics related to quantum algorithms and funda- mental quantum physics.

Quantum Computing↗
DOE OSTI2026

Analog-to-digital converter based on voltage-controlled superconducting devices

The increasing demand for cryogenic electronics in superconducting and quantum computing systems calls for ultra-energy-efficient data conversion architectures that remain functional at deep cryogenic temperatures. Here, in this work, we present the first design of a voltage-controlled superconducting flash analog-to-digital converter (ADC) based on a voltage-controlled quantum-enhanced Josephson junction field-effect transistor (JJFET). Exploiting its strong gate tunability and transistor-like behavior, the JJFET offers a scalable alternative to conventional current-controlled superconducting devices while aligning naturally with CMOS-style design methodologies. Building on our previously developed Verilog-A compact model calibrated to experimental data, we design and simulate a three-bit JJFET-based flash ADC targeted for integration within cryogenic control and readout circuitry in quantum computing. The core comparator block is realized through careful bias current selection and augmented with a three-terminal nanocryotron to precisely define reference voltages. Cascaded JJFET comparators ensure robust voltage gain, cascadability, and logic-level restoration across stages. Simulation results demonstrate accurate quantization behavior with ultra-low power dissipation, underscoring the feasibility of voltage-driven superconducting mixed-signal circuits. This work establishes a critical step toward unifying superconducting logic and data conversion, paving the way for scalable cryogenic architectures in quantum–classical co-processors, low-power artificial intelligence accelerators, and next-generation energy-constrained computing platforms.

Analog-to-digital converter↗
DOE OSTI2026

Hybrid Quantum–Classical Graph Transformers for Efficient Sentiment Analysis

Quantum Machine Learning (QML) offers a promising paradigm that leverages quantum computing principles to develop efficient and expressive models for learning from complex and structured data. Recent advances in natural language processing (NLP) and artificial intelligence (AI) have demonstrated capabilities in understanding, generating, and reasoning over linguistic and multimodal information. In this work, we present the Quantum Graph Transformer (QGT), a hybrid quantum–classical architecture that extends graph transformer capabilities through quantum self-attention. The QGT models variable-length sentences as token graphs, where both the embedding encoding and the self-attention mechanisms are implemented using parameterized quantum circuits (PQCs), enabling efficient contextual learning with significantly fewer trainable parameters. We train QGT using both fully connected and 𝑘 -nearest-neighbor graph structures and evaluate it on five benchmark sentiment-classification datasets. Experimental results show that QGT consistently achieves higher or comparable accuracy to existing quantum NLP models and outperforms a Classical Graph Transformer (CGT) baseline with identical architecture, achieving 29.4 × fewer parameters while requiring 3–5 × fewer samples to reach comparable performance. These findings highlight the potential of graph-based quantum models as scalable and data-efficient architectures for natural language understanding.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2018

Quantum Machine Learning

Quantum computing promises an unprecedented ability to solve intractable problems by harnessing quantum mechanical effects such as tunneling, superposition, and entanglement. The Quantum Artificial Intelligence Laboratory (QuAIL) at NASA Ames Research Center is the space agency's primary facility for conducting research and development in quantum information sciences. QuAIL conducts fundamental research in quantum physics but also explores how best to exploit and apply this disruptive technology to enable NASA missions in aeronautics, Earth and space sciences, and space exploration. At the same time, machine learning has become a major focus in computer science and captured the imagination of the public as a panacea to myriad big data problems. In this talk, we will discuss how classical machine learning can take advantage of quantum computing to significantly improve its effectiveness. Although we illustrate this concept on a quantum annealer, other quantum platforms could be used as well. If explored fully and implemented efficiently, quantum machine learning could greatly accelerate a wide range of tasks leading to new technologies and discoveries that will significantly change the way we solve real-world problems.

Biswas, Rupak↗
DOE OSTI2025

Attention to quantum complexity

The imminent era of error-corrected quantum computing demands robust methods to characterize quantum state complexity from limited, noisy measurements. We introduce the Quantum Attention Network (QuAN), a classical artificial intelligence (AI) framework leveraging attention mechanisms tailored for learning quantum complexity. Inspired by large language models, QuAN treats measurement snapshots as tokens while respecting permutation invariance. Combined with our parameter-efficient miniset self-attention block, this enables QuAN to access high-order moments of bit-string distributions and preferentially attend to less noisy snapshots. We test QuAN across three quantum simulation settings: driven hard-core Bose-Hubbard model, random quantum circuits, and toric code under coherent and incoherent noise. QuAN directly learns entanglement and state complexity growth from experimental computational basis measurements, including complexity growth in random circuits from noisy data. In regimes inaccessible to existing theory, QuAN unveils the complete phase diagram for noisy toric code data as a function of both noise types, highlighting AI’s transformative potential for assisting quantum hardware.

Kim, Hyejin [Cornell Univ., Ithaca, NY (United Sta↗
DOE OSTI2025

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗