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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Graph identification of proteins in tomograms ( GRIP‐Tomo )

Abstract In this study, we present a method of pattern mining based on network theory that enables the identification of protein structures or complexes from synthetic volume densities, without the knowledge of predefined templates or human biases for refinement. We hypothesized that the topological connectivity of protein structures is invariant, and they are distinctive for the purpose of protein identification from distorted data presented in volume densities. Three‐dimensional densities of a protein or a complex from simulated tomographic volumes were transformed into mathematical graphs as observables. We systematically introduced data distortion or defects such as missing fullness of data, the tumbling effect, and the missing wedge effect into the simulated volumes, and varied the distance cutoffs in pixels to capture the varying connectivity between the density cluster centroids in the presence of defects. A similarity score between the graphs from the simulated volumes and the graphs transformed from the physical protein structures in point data was calculated by comparing their network theory order parameters including node degrees, betweenness centrality, and graph densities. By capturing the essential topological features defining the heterogeneous morphologies of a network, we were able to accurately identify proteins and homo‐multimeric complexes from 10 topologically distinctive samples without realistic noise added. Our approach empowers future developments of tomogram processing by providing pattern mining with interpretability, to enable the classification of single‐domain protein native topologies as well as distinct single‐domain proteins from multimeric complexes within noisy volumes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Improving Robustness of Spectrogram Classifiers with Neural Stochastic Differential Equations

Signal analysis and classification is fraught with high levels of noise and perturbation. Computer-vision-based deep learning models applied to spectrograms have proven useful in the field of signal classification and detection; however, these methods aren't designed to handle the low signal-to-noise ratios inherent within non-vision signal processing tasks. While they are powerful, they are currently not the method of choice in the inherently noisy and dynamic critical infrastructure domain, such as smart-grid sensing, anomaly detection, and non-intrusive load monitoring. Currently, these models can be brittle, which makes them susceptible to noisy input. This also means they have sub-optimal stability of explanation outputs. Experts and technicians using these models to make decisions in real world scenarios need assurance that a model is performing as it is supposed to. The classification or prediction outputs it generates should be sound and grounded, not likely to change in the presence of shifting noise landscapes. In this work, we explore the idea of Neural Stochastic Differential Equations (NSDE's) to improve the robustness of models trained to classify time series data and the effect of NSDE's on the explainability of outputs. We then test the effectiveness of these approaches by applying them to a non-intrusive load monitoring (NILM) dataset that consists of simulated harmonic signals injected into a real building.

Brogan, Joel↗
DOE OSTI2022

Physics-driven learning of Wasserstein GAN for density reconstruction in dynamic tomography

Object density reconstruction from projections containing scattered radiation and noise is of critical importance in many applications. Existing scatter correction and density reconstruction methods may not provide the high accuracy needed in many applications and can break down in the presence of unmodeled or anomalous scatter and other experimental artifacts. Incorporating machine-learning models could prove beneficial for accurate density reconstruction, particularly in dynamic imaging, where the time evolution of the density fields could be captured by partial differential equations or by learning from hydrodynamics simulations. In this work, we demonstrate the ability of learned deep neural networks to perform artifact removal in noisy density reconstructions, where the noise is imperfectly characterized. Here, we use a Wasserstein generative adversarial network (WGAN), where the generator serves as a denoiser that removes artifacts in densities obtained from traditional reconstruction algorithms. We train the networks from large density time-series datasets, with noise simulated according to parametric random distributions that may mimic noise in experiments. The WGAN is trained with noisy density frames as generator inputs, to match the generator outputs to the distribution of clean densities (time series) from simulations. A supervised loss is also included in the training, which leads to an improved density restoration performance. In addition, we employ physics-based constraints such as mass conservation during the network training and application to further enable highly accurate density reconstructions. Our preliminary numerical results show that the models trained in our frameworks can remove significant portions of unknown noise in density time-series data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A Generalized Transformer-Based Pulse Detection Algorithm

Pulse-like signals are ubiquitous in the field of single molecule analysis, e.g., electrical or optical pulses caused by analyte translocations in nanopores. The primary challenge in processing pulse-like signals is to capture the pulses in noisy backgrounds, but current methods are subjectively based on a user-defined threshold for pulse recognition. Here, we propose a generalized machine-learning based method, named pulse detection transformer (PETR), for pulse detection. PETR determines the start and end time points of individual pulses, thereby singling out pulse segments in a time-sequential trace. It is objective without needing to specify any threshold. It provides a generalized interface for downstream algorithms for specific application scenarios. PETR is validated using both simulated and experimental nanopore translocation data. It returns a competitive performance in detecting pulses through assessing them with several standard metrics. Finally, the generalization nature of the PETR output is demonstrated using two representative algorithms for feature extraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Detection of open cluster rotation fields from Gaia EDR3 proper motions

Context: Most stars from in groups which with time disperse, building the field population of their host galaxy. In the Milky Way, open clusters have been continuously forming in the disk up to the present time, providing it with stars spanning a broad range of ages and masses. Observations of the details of cluster dissolution are, however, scarce. One of the main difficulties is obtaining a detailed characterisation of the internal cluster kinematics, which requires very high-quality proper motions. For open clusters, which are typically loose groups with tens to hundreds of members, there is the additional difficulty of inferring kinematic structures from sparse and irregular distributions of stars. Aims: Here, we aim to analyse internal stellar kinematics of open clusters, and identify rotation, expansion, or contraction patterns. Methods: We use Gaia Early Data Release 3 (EDR3) astrometry and integrated nested Laplace approximations to perform vector-field inference and create spatio-kinematic maps of 1237 open clusters. The sample is composed of clusters for which individual stellar memberships were already known, thus minimising contamination from field stars in the velocity maps. Projection effects were corrected using EDR3 data complemented with radial velocities from Gaia Data Release 2 and other surveys. Results: We report the detection of rotation patterns in eight open clusters. Nine additional clusters display possible rotation signs. We also observe 14 expanding clusters, with 15 other objects showing possible expansion patterns. Contraction is evident in two clusters, with one additional cluster presenting a more uncertain detection. In total, 53 clusters are found to display kinematic structures. Within these, elongated spatial distributions suggesting tidal tails are found in five clusters. These results indicate that the approach developed here can recover kinematic patterns from noisy vector fields, as those from astrometric measurements of open clusters or other stellar or galactic populations, thus offering a powerful probe for exploring the internal kinematics and dynamics of these types of objects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Quantum criticality using a superconducting quantum processor

Quantum criticality emerges from the collective behavior of many interacting quantum particles, often at the transition between different phases of matter. It is one of the cornerstones of condensed matter physics, which we access on noisy intermediate-scale (NISQ) quantum devices by leveraging a dynamically driven phenomenon. Here we probe the critical properties of the one-dimensional quantum Ising model on a programmable superconducting quantum chip via a Kibble-Zurek process, obtain scaling laws, and estimate critical exponents despite inherent sources of errors on the hardware. In addition, we investigate how the improvement of NISQ computers (more qubits, less noise) will consolidate the computation of those universal physical properties. A one-parameter noise model captures the effect of imperfections and reproduces the experimental data. Its systematic study reveals that the noise, analogously to temperature, induces a new length scale in the system. We introduce and successfully verify modified scaling laws, directly accounting for the noise without any prior knowledge. It makes data analyses for extracting physical properties transparent to noise. By understanding how imperfect quantum hardware modifies the genuine properties of quantum states of matter, we enhance the power of NISQ processors considerably for addressing quantum criticality and potentially other phenomena and algorithms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Defining quantum-ready primitives for hybrid HPC-QC supercomputing: a case study in Hamiltonian simulation

As computational demands in scientific applications continue to rise, hybrid high-performance computing (HPC) systems integrating classical and quantum computers (HPC-QC) are emerging as a promising approach to tackling complex computational challenges. One critical area of application is Hamiltonian simulation, a fundamental task in quantum physics and other large-scale scientific domains. This paper investigates strategies for quantum-classical integration to enhance Hamiltonian simulation within hybrid supercomputing environments. By analyzing computational primitives in HPC allocations dedicated to these tasks, we identify key components in Hamiltonian simulation workflows that stand to benefit from quantum acceleration. To this end, we systematically break down the Hamiltonian simulation process into discrete computational phases, highlighting specific primitives that could be effectively offloaded to quantum processors for improved efficiency. Our empirical findings provide insights into system integration, potential offloading techniques, and the challenges of achieving seamless quantum-classical interoperability. We assess the feasibility of quantum-ready primitives within HPC workflows and discuss key barriers such as synchronization, data transfer latency, and algorithmic adaptability. These results contribute to the ongoing development of optimized hybrid solutions, advancing the role of quantum-enhanced computing in scientific research.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Identifying Different Classes of Seismic Noise Signals Using Unsupervised Learning

Abstract Proper classification of nontectonic seismic signals is critical for detecting microearthquakes and developing an improved understanding of ongoing weak ground motions. We use unsupervised machine learning to label five classes of nonstationary seismic noise common in continuous waveforms. Temporal and spectral features describing the data are clustered to identify separable types of emergent and impulsive waveforms. The trained clustering model is used to classify every 1 s of continuous seismic records from a dense seismic array with 10–30 m station spacing. We show that dominate noise signals can be highly localized and vary on length scales of hundreds of meters. The methodology demonstrates the complexity of weak ground motions and improves the standard of analyzing seismic waveforms with a low signal‐to‐noise ratio. Application of this technique will improve the ability to detect genuine microseismic events in noisy environments where seismic sensors record earthquake‐like signals originating from nontectonic sources.

Johnson, Christopher W.↗
DOE OSTI2025

PQML: Enabling the Predictive Reproducibility on NISQ Machines for Quantum ML Applications

Quantum computing represents a groundbreaking approach to high-performance computing. In recent years, quantum computers have progressed from single-qubit processors to systems boasting over 400 qubits. The presence of such a large number of qubits offers significant advantages, including enhanced computational speed—a capability beyond classical computing methods. However, the current stage of quantum computing is referred to as the noisy intermediate-scale quantum (NISQ) era. The existence of noise in this era presents challenges in testing quantum computing applications, leading to considerable variance in application results. Furthermore, the diverse noise characteristics observed across different machines exacerbate this issue, complicating the selection of the appropriate machine for application execution. In response to these challenges, we introduce our Predictive Quantum Machine Learning (PQML) tool. This tool is designed to predict outcomes when executing identical quantum machine learning applications—specifically, a critical suite of variational quantum algorithms—across various quantum computers during the NISQ era. This effort relies on data collected over a 12-month period. To the best of our knowledge, this study represents the first attempt to ensure reproducibility across quantum computers for complex circuits. Additionally, we have developed a model capable of forecasting the accuracy of quantum computers for variational quantum algorithms, with a particular emphasis on quantum machine learning as a case study.

Senapati, Priyabrata [Kent State University]↗
DOE OSTI2023

Measurement-induced entanglement and teleportation on a noisy quantum processor

Measurement has a special role in quantum theory: by collapsing the wavefunction, it can enable phenomena such as teleportation and thereby alter the ‘arrow of time’ that constrains unitary evolution. When integrated in many-body dynamics, measurements can lead to emergent patterns of quantum information in space–time that go beyond the established paradigms for characterizing phases, either in or out of equilibrium. For present-day noisy intermediate-scale quantum (NISQ) processors, the experimental realization of such physics can be problematic because of hardware limitations and the stochastic nature of quantum measurement. Here we address these experimental challenges and study measurement-induced quantum information phases on up to 70 superconducting qubits. By leveraging the interchangeability of space and time, we use a duality mapping to avoid mid-circuit measurement and access different manifestations of the underlying phases, from entanglement scaling to measurement-induced teleportation. We obtain finite-sized signatures of a phase transition with a decoding protocol that correlates the experimental measurement with classical simulation data. The phases display remarkably different sensitivity to noise, and we use this disparity to turn an inherent hardware limitation into a useful diagnostic. Our work demonstrates an approach to realizing measurement-induced physics at scales that are at the limits of current NISQ processors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Dynamics of coupled thermoacoustic modes: Noise and frequency spacing effects

Practical combustion systems consist of multiple thermoacoustic modes that are linearly stable or unstable at a wide range of frequencies. When coupled, the modal interactions are a strong function of the frequency spacing between them – having very significant implications on interpretation of linear stability or instability of modes from experimental data. Frequency spacing between the modes particularly influences the stability and existence of potential limit cycle solutions. In this paper, we extend earlier deterministic studies to include the effects of noise, studying how deterministic dynamics change with the addition of noise and the simultaneous impact of frequency spacing (i.e., closely, or widely spaced). Specifically, this paper characterizes three key effects of noise, which are (1) distribution of limit cycle amplitudes (“diffusion”), (2) shift in the average limit cycle amplitudes (“noise induced drift”), and (3) introduction of new bifurcations that are not present in the deterministic system. Key conclusions from this work are that in highly noisy practical environments, a deterministic/ low noise analysis will not be sufficient to explain even critical qualitative features of the system – such as existence of stable limit cycles or their amplitudes. Furthermore, the nature of noise-induced effects on nonlinear modal interactions can be fundamentally different for degenerate, closely spaced, and widely spaced modes.

42 ENGINEERING↗
DOE OSTI2020

Selective Sampling for Sensor Type Classification in Buildings

A key barrier to applying any smart technology to a building is the requirement of locating and connecting to the necessary resources among the thousands of sensing and control points, i.e., the metadata mapping problem. Existing solutions depend on exhaustive manual annotation of sensor metadata --- a laborious, costly, and hardly scalable process. To reduce the amount of manual effort required, this paper presents a multi-oracle selective sampling framework to leverage noisy labels from information sources with unknown reliability such as existing buildings, which we refer to as weak oracles, for metadata mapping. This framework involves an interactive process, where a small set of sensor instances are progressively selected and labeled for it to learn how to aggregate the noisy labels as well as to predict sensor types. Two key challenges arise in designing the framework, namely, weak oracle reliability estimation and instance selection for querying. To address the first challenge, we develop a clustering-based approach for weak oracle reliability estimation to capitalize on the observation that weak oracles perform differently in different groups of instances. For the second challenge, we propose a disagreement-based query selection strategy to combine the potential effect of a labeled instance on both reducing classifier uncertainty and improving the quality of label aggregation. We evaluate our solution on a large collection of real-world building sensor data from 5 buildings with more than 11,000 sensors of 18 different types. The experiment results validate the effectiveness of our solution, which outperforms a set of state-of-the-art baselines.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Quantum machine learning with differential privacy

Abstract Quantum machine learning (QML) can complement the growing trend of using learned models for a myriad of classification tasks, from image recognition to natural speech processing. There exists the potential for a quantum advantage due to the intractability of quantum operations on a classical computer. Many datasets used in machine learning are crowd sourced or contain some private information, but to the best of our knowledge, no current QML models are equipped with privacy-preserving features. This raises concerns as it is paramount that models do not expose sensitive information. Thus, privacy-preserving algorithms need to be implemented with QML. One solution is to make the machine learning algorithm differentially private, meaning the effect of a single data point on the training dataset is minimized. Differentially private machine learning models have been investigated, but differential privacy has not been thoroughly studied in the context of QML. In this study, we develop a hybrid quantum-classical model that is trained to preserve privacy using differentially private optimization algorithm. This marks the first proof-of-principle demonstration of privacy-preserving QML. The experiments demonstrate that differentially private QML can protect user-sensitive information without signficiantly diminishing model accuracy. Although the quantum model is simulated and tested on a classical computer, it demonstrates potential to be efficiently implemented on near-term quantum devices [noisy intermediate-scale quantum (NISQ)]. The approach’s success is illustrated via the classification of spatially classed two-dimensional datasets and a binary MNIST classification. This implementation of privacy-preserving QML will ensure confidentiality and accurate learning on NISQ technology.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Erasure conversion in a high-fidelity Rydberg quantum simulator

Minimizing and understanding errors is critical for quantum science, both in noisy intermediate scale quantum (NISQ) devices and for the quest towards fault-tolerant quantum computation. Rydberg arrays have emerged as a prominent platform in this context with impressive system sizes and proposals suggesting how error-correction thresholds could be significantly improved by detecting leakage errors with single-atom resolution, a form of erasure error conversion. However, two-qubit entanglement fidelities in Rydberg atom arrays have lagged behind competitors and this type of erasure conversion is yet to be realized for matter-based qubits in general. Here we demonstrate both erasure conversion and high-fidelity Bell state generation using a Rydberg quantum simulator. When excising data with erasure errors observed via fast imaging of alkaline-earth atoms, we achieve a Bell state fidelity of $\ge 0.997{1}_{-13}^{+10}$ , which improves to $\ge 0.998{5}_{-12}^{+7}$ when correcting for remaining state-preparation errors. We further apply erasure conversion in a quantum simulation experiment for quasi-adiabatic preparation of long-range order across a quantum phase transition, and reveal the otherwise hidden impact of these errors on the simulation outcome. Our work demonstrates the capability for Rydberg-based entanglement to reach fidelities in the 0.999 regime, with higher fidelities a question of technical improvements, and shows how erasure conversion can be utilized in NISQ devices. These techniques could be translated directly to quantum-error-correction codes with the addition of long-lived qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Rapid Optimization of Total Variation with Applications in Imaging, Additive Manufacturing, and Qualification

Total Variation optimization penalizes the gradient of a control variable or state. While this work focuses on image processing in particular, it has also found applications in inverse problems and topology optimization. In image processing, the goal is to maintain faithfulness to the original image while denoising and/or deblurring. Additionally, bilevel optimization over the spatially varying regularization weights can illuminate interfaces such as damage regions and other anomalies. We will address two fundamental challenges with TV-optimization: (i) the typical slow convergence of existing TV-optimization methods, and (ii) the selection of spatially varying TV parameters to promote interface detection. Additionally, we will apply such techniques to image data collected in additive manufacturing. In said context, stochasticity in build events induces flaws in the manufactured piece, compromising the integrity of said part. There is a critical need for in-situ monitoring to spot anomalies once they form, and in this setting we apply our total variation and hyperparameter solvers. We will develop a customized algorithm based on for extreme-scale TV-optimization that achieves super-linear or quadratic-convergence, a critical property for real-time, image-by-image analysis. A worst-case outcome is a preprocessing step that enhances image quality in-situ, specifically for out-of-focus and noisy images.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Cyber-Physical Anomaly Detection for Wide-Area Protection Using Machine Learning

Wide-area protection scheme (WAPS) provides system-wide protection by detecting and mitigating small and large-scale disturbances that are difficult to resolve using local protection schemes. As this protection scheme is evolving from a substation-based distributed remedial action scheme (DRAS) to the control center-based centralized RAS (CRAS), it presents severe challenges to their cybersecurity because of its heavy reliance on an insecure grid communication, and its compromise would lead to system failure. This article presents an architecture and methodology for developing a cyber-physical anomaly detection system (CPADS) that utilizes synchrophasor measurements and properties of network packets to detect data integrity and communication failure attacks on measurement and control signals in CRAS. The proposed machine leaning-based methodology applies a rules-based approach to select relevant input features, utilizes variational mode decomposition (VMD) and decision tree (DT) algorithms to develop multiple classification models, and performs final event identification using a rules-based decision logic. Here, we have evaluated the proposed methodology of CPADS using the IEEE 39 bus system for several performance measures (accuracy, recall, precision, and F-measure) in a cyber-physical testbed environment. Furthermore, our experimental results reveal that the proposed algorithm (VMD-DT) of CPADS outperforms the existing machine learning classifiers during noisy and noise-free measurements while incurring an acceptable processing overhead.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Soft syndrome iterative decoding of quantum LDPC codes and hardware architectures

In practical quantum error correction implementations, the measurement of syndrome information is an unreliable step—typically modeled as a binary measurement outcome flipped with some probability. However, the measured syndrome is in fact a discretized value of the continuous voltage or current values obtained in the physical implementation of the syndrome extraction. In this paper, we use this “soft” or analog information to benefit iterative decoders for decoding quantum low-density parity-check (QLDPC) codes. Syndrome-based iterative belief propagation decoders are modified to utilize the soft syndrome to correct both data and syndrome errors simultaneously. We demonstrate the advantages of the proposed scheme not only in terms of comparison of thresholds and logical error rates for quasi-cyclic lifted-product QLDPC code families but also with faster convergence of iterative decoders. Additionally, we derive hardware (FPGA) architectures of these soft syndrome decoders and obtain similar performance in terms of error correction to the ideal models even with reduced precision in the soft information. The total latency of the hardware architectures is about 600 ns (for the QLDPC codes considered) in a 20 nm CMOS process FPGA device, and the area overhead is almost constant—less than 50% compared to min-sum decoders with noisy syndromes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Bayesian differential programming for robust systems identification under uncertainty

This paper presents a machine learning framework for Bayesian systems identification from noisy, sparse and irregular observations of nonlinear dynamical systems. The proposed method takes advantage of recent developments in differentiable programming to propagate gradient information through ordinary differential equation solvers and perform Bayesian inference with respect to unknown model parameters using Hamiltonian Monte Carlo sampling. This allows an efficient inference of the posterior distributions over plausible models with quantified uncertainty, while the use of sparsity-promoting priors enables the discovery of interpretable and parsimonious representations for the underlying latent dynamics. A series of numerical studies is presented to demonstrate the effectiveness of the proposed methods, including nonlinear oscillators, predator–prey systems and examples from systems biology. Taken together, our findings put forth a flexible and robust workflow for data-driven model discovery under uncertainty. All codes and data accompanying this article are available at https://bit.ly/34FOJMj .

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