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DOE OSTI2022

CAFQA: A Classical Simulation Bootstrap for Variational Quantum Algorithms

Classical computing plays a critical role in the advancement of quantum frontiers in the NISQ era. In this spirit, this work uses classical simulation to bootstrap Variational Quantum Algorithms (VQAs). VQAs rely upon the iterative optimization of a parameterized unitary circuit (ansatz) with respect to an objective function. Since quantum machines are noisy and expensive resources, it is imperative to classically choose the VQA ansatz initial parameters to be as close to optimal as possible to improve VQA accuracy and accelerate their convergence on today’s devices. This work tackles the problem of finding a good ansatz initialization, by proposing CAFQA, a Clifford Ansatz For Quantum Accuracy. The CAFQA ansatz is a hardware-efficient circuit built with only Clifford gates. In this ansatz, the parameters for the tunable gates are chosen by searching efficiently through the Clifford parameter space via classical simulation. The resulting initial states always equal or outperform traditional classical initialization (e.g., Hartree-Fock), and enable high-accuracy VQA estimations. CAFQA is well-suited to classical computation because: a) Clifford-only quantum circuits can be exactly simulated classically in polynomial time, and b) the discrete Clifford space is searched efficiently via Bayesian Optimization. For the Variational Quantum Eigensolver (VQE) task of molecular ground state energy estimation (up to 18 qubits), CAFQA’s Clifford Ansatz achieves a mean accuracy of nearly 99% and recovers as much as 99.99% of the molecular correlation energy that is lost in Hartree-Fock initialization. CAFQA achieves mean accuracy improvements of 6.4x and 56.8x, over the state-of-the-art, on different metrics. Here, the scalability of the approach allows for preliminary ground state energy estimation of the challenging chromium dimer (Cr2) molecule. With CAFQA’s high-accuracy initialization, the convergence of VQAs is shown to accelerate by 2.5x, even for small molecules. Furthermore, preliminary exploration of allowing a limited number of non-Clifford (T) gates in the CAFQA framework, shows that as much as 99.9% of the correlation energy can be recovered at bond lengths for which Clifford-only CAFQA accuracy is relatively limited, while remaining classically simulable.

bayesian optimization↗

NASA NTRS2003

Light Microscopy Module Fan Disturbance Characterized Through Microgravity Emissions Laboratory Testing

A Light Microscopy Module (LMM) is being engineered, designed, and developed at the NASA Glenn Research Center. The LMM is planned as a remotely controllable on-orbit microscope subrack facility, allowing flexible scheduling and control of physical science and biological science experiments within Glenn s Fluids Integrated Rack on the International Space Station. The LMM concept is a modified commercial research imaging light microscope with powerful laser-diagnostic hardware and interfaces, creating a one-of-a-kind, state-of-the-art microscopic research facility. The microscope will house several different objectives, corresponding to magnifications of 10, 40, 50, 63, and 100. Features of the LMM include high-resolution color video microscopy, brightfield, darkfield, phase contrast, differential interference contrast, spectrophotometry, and confocal microscopy combined in a single configuration. Also, laser tweezers are integrated with the diagnostics as a sample manipulation technique. As part of the development phase of the LMM, it was necessary to quantify the microgravity disturbances generated by the control box fan. Isolating the fan was deemed necessary to reduce the fan speed harmonic amplitudes and to eliminate any broadband disturbances across the 60- to 70-Hz and 160- to 170-Hz frequency ranges. The accelerations generated by a control box fan component of the LMM were measured in the Microgravity Emissions Laboratory (MEL). The MEL is a low-frequency measurement system developed to simulate and verify the on-orbit International Space Station (ISS) microgravity environment. The accelerations generated by various operating components of the ISS, if too large, could hinder the science performed onboard by disturbing the microgravity environment. The MEL facility gives customers a test-verified way of measuring their compliance with ISS limitations on vibratory disturbance levels. The facility is unique in that inertial forces in 6 degrees of freedom can be characterized simultaneously for an operating test article. Vibratory disturbance levels are measured for engineering or flight-level hardware following development from component to subassembly through the rack-level configuration. The MEL can measure accelerations as small as 10-7g, the accuracy needed to confirm compliance with ISS requirements.

McNelis, Anne M.↗

NASA NTRSDate not supplied

In-Space Inspection Needs: Opportunities for advanced NDE tools such as x-ray CT for additively manufactured parts, in-situ resource utilization, geological applications, and more

It is now 50 years since the first human presence on the surface of the Moon and as we strive to return with women and men in the next few years, we embrace new technical challenges, goals, and innovative solutions to address 21st century objectives. These new ambitions carry fresh challenges and risks, with the field of NDE playing an increasingly more relevant role towards meeting these essential goals. In recent years, more advanced NDE tools have triggered a rapid expansion of applications for the space industry. In particular, x-ray Computed Tomography (CT) has proven to be a trusted and powerful asset for spaceflight hardware inspection, as well as applied geotechnical analysis for natural materials (e.g., rocks, soils) for NASA and across industry. However, such methods have yet to be extended to “deep space” applications such as those that are now part of the US National Space Policy Directive (SPD-1) and the accelerated push to return humans to the Moon (i.e., Artemis). For this reason, advancing these powerful Earth-based laboratory methods via new technologies, integrated computational solutions, and creative engineering approaches is directly aligned with national space policies, as well as with multiple NASA Strategic Plan priorities. The use of x-ray CT at scales as fine as a few microns or smaller can identify spacecraft part failure modes relevant to quality assurance for flight hardware and AM parts such as those recently developed for ISS. This technology could also identify valuable metallic phases within geological materials (i.e., rocks or drill cores), enabling resource-relevant triage of samples for In-Situ Resource Utilization (ISRU) and high science value sample return to Earth laboratories. There is also significant application for 3D imaging tools for medical use such as inspecting protective gear as well as bone density degradation studies which are critical in establishing a sustained presence in space. Timing for development of these tools for space use is advantageous as we prepare for new opportunities in the next few years and recognize recent commercial technology advancements which make it feasible. Moreover, as NASA strives to take full advantage of developments in AM technologies, including In-Space Manufacturing (ISM), it is widely recognized that NDE tools such as CT will play an essential role in acceptance of these parts for widespread use. New in-space 3D inspection tools with complimentary technology such as AI-based automated feature recognition (accelerated by machine learning), rapid compositional analysis, and advanced sample manipulation, would be a game-changing step toward a new class of crew-based laboratory sensors once human outposts on the Moon are established.

In-Space Non-Destructive Evaluation↗

NASA NTRS1999

Space Acceleration Measurement System for Free Flyers

Experimenters from the fluids, combustion, materials, and life science disciplines all use the microgravity environment of space to enhance their understanding of fundamental physical phenomena caused by disturbances from events such as spacecraft maneuvers, equipment operations, atmospheric drag, and (for manned flights) crew movement. Space conditions reduce gravity but do not eliminate it. To quantify the level of these disturbances, NASA developed the Space Acceleration Measurement System (SAMS) series to collect data characterizing the acceleration environment on the space shuttles. This information is provided to investigators so that they can evaluate how the microgravity environment affects their experiments. Knowledge of the microgravity environment also helps investigators to plan future experiments. The original SAMS system flew 20 missions on the shuttle as well as on the Russian space station Mir. Presently, Lewis is developing SAMS-II for the International Space Station; it will be a distributed system using digital output sensor heads. The latest operational version of SAMS, SAMS-FF, was originally designed for free flyer spacecraft and unmanned areas. SAMS-FF is a flexible, modular system, housed in a lightweight package, and it uses advances in technology to improve performance. The hardware package consists of a control and data acquisition module, three different types of sensors, data storage devices, and ground support equipment interfaces. Three different types of sensors are incorporated to measure both high- and low-frequency accelerations and the roll rate velocity. Small, low-power triaxial sensor heads (TSH's) offer high resolution and selectable bandwidth, and a special low-frequency accelerometer is available for high-resolution, low-frequency applications. A state-of-the-art, triaxial fiberoptic gyroscope that measures extremely low roll rates is housed in a compact package. The versatility of the SAMS-FF system is shown in the three different types of missions SAMS-FF has supported.

Kacpura, Thomas J.↗

NASA NTRS1993

Modeling of PCG fluid dynamics: Salient results

Materials processing in space-based laboratories has already yielded higher quality crystals during previous space flights, and opportunities for several fluids experiments are anticipated during the extended duration missions planned for the future. Crystal growth in space benefits not only from its reduced gravity environment but also from the absence of the hydrostatic pressure which assists certain crystal growth and refinement methods. Gravity-driven phenomena are thus reduced in strength, and a purely diffusive fluid's behavior can be attained. In addition, past materials science experiments have shown that microgravity can also help produce larger crystals. While gravity-related effects are definitely curtailed in space, they are nevertheless present to some degree due to the acceleration environment onboard the spacecraft. This residual acceleration level is comprised of quasi-steady, oscillatory, and transient components, and is caused by a variety of mechanisms. For example, gravity gradient forces produce low frequency disturbances, and the operation of machinery, control thrusters, solar panels, human activity, etc. contribute to higher frequency accelerations. These disturbances are collectively referred to as g-jitter, and they can be deleterious to certain experiments where the minimization of the acceleration level is important. Advanced vibration isolation techniques can be utilized to actively filter out some of the detrimental frequencies and help in obtaining optimum results. However, the successful application of this technology requires the detailed analysis of candidate fluids experiments to gauge their response to g-jitter and to determine their acceleration sensitivities. Several crystal growth experiments in the Protein Crystal Growth (PCG) area, besides others, are expected to be carried out on future shuttle flights and on Space Station Freedom. The need for vibration isolation systems or components for microgravity science experiments can be expected to grow as experiments and available hardware becomes more complex. This technology will also find increased application as the science community develops an awareness of their specific needs relative to the environment available in manned space missions. Vibration isolation research strives to develop a microgravity environment requirement that defines tolerance limits on the allowable g-level, and provides the required technology to achieve it. This effort will assist in establishing the tolerable acceleration levels for specific fluids experiments. The primary effort is directed towards modeling PCG and the approach undertaken for this investigation is outlined. The objectives of this research are: (1) to computationally determine vibration sensitivity of protein crystal growth experiments; (2) determine if these experiments can benefit from vibration isolation techniques; and (3) provide realistic requirements for vibration isolation technology.

Ramachandran, N.↗

DOE OSTI2025

Quantum Approximate Optimization Algorithm on Different Qubit Systems

Solving optimization problems is critical across many research domains, but the high dimensionality of parameter spaces often poses significant challenges. The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising approach for accelerating optimization in the Noisy Intermediate-Scale Quantum (NISQ) era by leveraging both classical and quantum computational resources. However, its performance can vary depending on the underlying quantum hardware architecture. In this work, we evaluate the performance of QAOA on different quantum hardware platforms, specifically, superconducting transmon qubits and trapped-ion qubits, targetting real-world optimization problems formulated as fully connected Quadratic Unconstrained Binary Optimization (QUBO) instances. We evaluate both the solution quality and time-to-solution using dense QUBO matrices. Furthermore, we show that large-scale problems, such as a 100-bit QUBO instance, can be effectively tackled by integrating quantum computing with high-performance computing (HPC) resources. This study provides practical insights into the strengths and limitations of different qubit technologies and advances the application of quantum computing in solving real-world optimization problems.

Kim, Seongmin [ORNL] (ORCID:0000000159063004)↗

NASA NTRS1979

Heat and electricity from the sun using parabolic dish collector systems

The paper investigates point focus distributed receiver (PFDR) solar thermal technology for the production of electric power and of industrial process heat. Attention is given to a thermal systems project conducted by JPL under DOE sponsorship. It is reported that project emphasis is on the development of cost-effective systems which will accelerate the commercialization and industrialization of plants up to 10 MWe, using parabolic dish collectors. Also discussed are the characteristics of PFDR systems, the cost targets for major systems hardware, and markets for this technology. Finally, the present system status of the technology development effort is discussed.

Truscello, V. C.↗

DOE OSTI2022

Exploration of Quantum Machine Learning and AI Accelerators for Fusion Science

The dawn of the noisy intermediate-scale quantum (NISQ) era sparked rapid development in variational quantum algorithms. These algorithms, utilizing parameterized quantum circuit optimized by classical computers with feedback, are practical under the constraints of the current hardware and can potentially show quantum advantage. In recent years, these variational circuit are applied to neural networks, hoping to boost the triumphant success of deep learning. We simulate various of quantum-classical hybrid neural networks applied to scientific tasks, and seek to understand their capabilities and limitations. Specifically, we devise quantum convolutional layers and apply them to deep neural networks used for predicting plasma disruption in fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Enhancing the Quality and Reliability of Machine Learning Interatomic Potentials through Better Reporting Practices

Recent developments in machine learning interatomic potentials (MLIPs) have empowered even nonexperts in machine learning to train MLIPs for accelerating materials simulations. However, reproducibility and independent evaluation of presented MLIP results is hindered by a lack of clear standards in current literature. In this Perspective, we aim to provide guidance on best practices for documenting MLIP use while walking the reader through the development and deployment of MLIPs including hardware and software requirements, generating training data, training models, validating predictions, and MLIP inference. We also suggest useful plotting practices and analyses to validate and boost confidence in the deployed models. Finally, we provide a step-by-step checklist for practitioners to use directly before publication to standardize the information to be reported. Altogether, we hope that our work will encourage the reliable and reproducible use of these MLIPs, which will accelerate their ability to make a positive impact in various disciplines including materials science, chemistry, and biology, among others.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

End-to-End Workflow for Machine-Learning-Based Qubit Readout With QICK and hls4ml

In this article, we present an end-to-end workflow for superconducting qubit readout that embeds codesigned neural networks into the quantum instrumentation control kit (QICK). Capitalizing on the custom firmware and software of the QICK platform, which is built on Xilinx radiofrequency system-on-chip field-programmable gate arrays (FPGAs), we aim to leverage machine learning (ML) to address critical challenges in qubit readout accuracy and scalability. The workflow utilizes the hls4ml package and employs quantization-aware training to translate ML models into hardware-efficient FPGA implementations via user-friendly Python application programming interfaces. We experimentally demonstrate the design, optimization, and integration of an ML algorithm for single transmon qubit readout, achieving 96% single-shot fidelity with a latency of 32.25 ns and less than 16% FPGA lookup table resource utilization. Our results offer the community an accessible workflow to advance ML-driven readout and adaptive control in quantum information processing applications.

42 ENGINEERING↗

NASA NTRS1980

A Recoverable Plasma Diagnostics Package (RPDP) for Spacelab

The RPDP is a fully instrumented, ejectable and recoverable unit with flight and ground support systems so that it can be utilized attached to the orbiter remote manipulator system, tethered from the orbiter, or as an orbiter subsatellite. Core instruments on the RPDP are flight proven hardware which provide diagnostics measurements of energetic particles, AC electromagnetic and electrostatic waves, vector magnetic field signatures of current systems, vector electric field signatures associated with plasma flow and particle acceleration, thermal plasma ion composition and density, thermal plasma electron density and temperature, and images of optical emissions regions in UV or visible wavelengths.

Shawhan, S. D.↗

DOE OSTI2024

Empowering Scientific Innovation Through An Integrated Research Infrastructure: The Role of the Advanced Computing Ecosystem

As the landscape of computational science evolves, the Department of Energy (DOE) is reimagining the roles of its large-scale computing facilities to meet emerging research challenges. The Integrated Research Infrastructure (IRI) program aims to transform how experiments are designed, conducted, and shared, with significant impacts on all stakeholders. In response, the Oak Ridge Leadership Computing Facility (OLCF) has established the Advanced Computing Ecosystem (ACE), a strategic framework to prepare its hardware, software, and experimental capabilities for the IRI era. ACE focuses on integrating novel compute environments, orchestrating advanced workflows, and developing foundational technologies, ensuring a seamless transition to IRI while accelerating scientific discovery. This paper outlines ACE's role in advancing OLCF's mission and its impact on the future of computational science.

Widener, Patrick↗

NASA NTRS2021

Quantum Computing to Accelerate High Fidelity Computational Materials Modeling

In this CIF we worked to develop quantum algorithms for material science simulations based on new ideas recently proposed on plane wave basis sets. Many body simulations are not generally performed in plane wave basis sets on classical hardware, but with newly proposed quantum algorithms, it is possible this will be a highly efficient basis set to run quantum simulations on quantum hardware. Using state of the art classical simulations we ran small test simulations to estimate the resources that will be needed to run such plane wave algorithms on quantum hardware. We demonstrate our approach for a series of atoms and molecular systems.

Norman Tubman↗

NASA NTRS1997

A Method for Implementing Force-Limited Vibration Control

NASA/GSFC has implemented force-limited vibration control on a controller which can only accept one profile. The method uses a personal computer based digital signal processing board to convert force and/or moment signals into what appears to he an acceleration signal to the controller. This technique allows test centers with older controllers to use the latest force-limited control techniques for random vibration testing. The paper describes the method, hardware, and test procedures used. An example from a test performed at NASA/GSFC is used as a guide.

Worth, Daniel B.↗

NASA NTRSDate not supplied

Coolant Leak from ISS External Active Thermal Control System (EATCS) – An Examination of Most Probable

The Port (P1) and Starboard (S1) External Active Thermal Control Systems (EATCS) are single phase, mechanically pumped ammonia loops that operate independently to cool the majority of the hardware and payloads onboard the International Space Station (ISS). A slow ammonia leak was detected using pressure and quantity telemetry five years after the P1 EATCS was activated. The leak gradually accelerated to a rate that locating and isolating the leak became imperative to maintain cooling capability. Partial pressure measurements from the Robotic External Leak Locator (RELL) scan surveys narrowed the search to the supply and return jumpers connecting one of three radiators to the system. Subsequently, the ISS crew performed high definition video surveys during an Extravehicular Activity (EVA), or spacewalk, and ammonia flakes were observed projecting from the jumpers. Thus, the ground teams were confident that the culprit for the ammonia leak was the jumpers. The ammonia leak stopped after ground teams remotely isolated and vented those jumpers and associated radiator. Both jumpers were removed and returned to the ground, and a root cause investigation was conducted. A calibrated leak test determined the bulk of the ammonia leaked through a pair of seals in a Quick Disconnect (QD), or connector, on one end of the return jumper. The return jumper QD was dissected, visually inspected, chemically tested and evaluated. The results indicated the most probable cause of the accelerating ammonia leak was due to defective seals, plating delamination underneath the seals, and on-orbit thermal cycles exacerbating the delamination. Both jumpers were refurbished, relaunched to the ISS, and scheduled to be reinstalled during an EVA in 2022. It appeared the issue was unique, but recently the S1 EATCS is showing signs of an accelerating ammonia leak, and RELL scans narrowed the source to a similar pair of radiator jumpers.

Thermal Control↗

NASA NTRSDate not supplied

Coolant Leak from ISS External Active Thermal Control System (EATCS) – An Examination of Most Probable

The Port (P1) and Starboard (S1) External Active Thermal Control Systems (EATCS) are single phase, mechanically pumped ammonia loops that operate independently to cool majority of the hardware and payloads onboard the International Space Station (ISS). A slow ammonia leak was detected using pressure and quantity telemetry five years after the P1 EATCS was activated. The leak gradually accelerated to a rate that locating and isolating the leak became imperative to maintain cooling capability. Partial pressure measurements from the Robotic External Leak Locator (RELL) scan surveys narrowed the search to the supply and return jumpers connecting one of three radiators to the system. Subsequently, the ISS crew performed high definition video surveys during an Extravehicular Activity (EVA), or spacewalk, and ammonia flakes were observed projecting from the jumpers. Thus, the ground teams were confident that the culprit of the ammonia leak were the jumpers. The ammonia leak stopped after ground teams remotely isolated and vented those jumpers and associated radiator. Both jumpers were removed and returned to the ground, and a root cause investigation was conducted. A calibrated leak test determined the bulk of the ammonia leaked through a pair of seals in a Quick Disconnect (QD), or connector, on one end of the return jumper. The return jumper QD was dissected, visually inspected, chemically tested and evaluated. The results indicated the most probable cause of the accelerating ammonia leak was due to defective seals, plating delamination underneath the seals, and on-orbit thermal cycles exacerbating the delamination. Both jumpers were refurbished, relaunched to the ISS, and scheduled to be reinstalled during an EVA in 2022. It appeared the issue was unique, but recently the S1 EATCS is showing signs of an accelerating ammonia leak, and RELL scans narrowed the source to a similar pair of radiator jumpers.

Thermal Control↗

NASA NTRSDate not supplied

Coolant Leak from ISS External Active Thermal Control System (EATCS) – An Examination of Most Probable

The Port (P1) and Starboard (S1) External Active Thermal Control Systems (EATCS) are single phase, mechanically pumped ammonia loops that operate independently to cool majority of the hardware and payloads onboard the International Space Station (ISS). A slow ammonia leak was detected using pressure and quantity telemetry five years after the P1 EATCS was activated. The leak gradually accelerated to a rate that locating and isolating the leak became imperative to maintain cooling capability. Partial pressure measurements from the Robotic External Leak Locator (RELL) scan surveys narrowed the search to the supply and return jumpers connecting one of three radiators to the system. Subsequently, the ISS crew performed high-definition video surveys during an Extravehicular Activity (EVA), or spacewalk, and ammonia flakes were observed projecting from the jumpers. Thus, the ground teams were confident that the culprit of the ammonia leak were the jumpers. The ammonia leak stopped after ground teams remotely isolated and vented those jumpers and associated radiator. Both jumpers were removed and returned to the ground, and a root cause investigation was conducted. A calibrated leak test determined the bulk of the ammonia leaked through a pair of seals in a Quick Disconnect (QD), or connector, on one end of the return jumper. The return jumper QD was dissected, visually inspected, chemically tested and evaluated. The results indicated the most probable cause of the accelerating ammonia leak was due to defective seals, plating delamination underneath the seals, and on-orbit thermal cycles exacerbating the delamination. Both jumpers were refurbished, relaunched to the ISS, and scheduled to be reinstalled during an EVA in 2022. It appeared the issue was unique, but recently the S1 EATCS is showing signs of an accelerating ammonia leak, and RELL scans narrowed the source to a similar pair of radiator jumpers.

Darnell Cowan↗

DOE OSTI2022

Modeling a Bulb-Style Kaplan Unit Hydrogovernor and Turbine in Mathworks-Simulink and RTDS-RSCAD

Some run-of-river (ROR) hydropower plants use a horizontal bulb-style Kaplan turbine. This turbine and the corresponding governor are not represented well in standard high-fidelity power-system modeling platforms. This paper presents the characterization, development, and modeling of bulb-style Kaplan turbine and associated hydrogovernor equipment in two platforms: Simulink from the MathWorks, Inc., and RSCAD from RTDS Technologies, Inc. The developed models enable accurate assessment of the response of a bulb-style Kaplan hydropower unit to changes in electrical loading and water conditions. The resulting models enable accurate digital real-time simulation with hardware-in-the-loop testing of this class of turbine, which was not previously possible. This, in turn, improves the ability to innovate these technologies and hybridize them in a lab setting, accelerating the potential for innovation in this type of ROR hydropower plant.

13 HYDRO ENERGY↗