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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Scalable quantum computational science: A perspective from block-encodings and polynomial transformations

Significant developments made in quantum hardware and error correction recently have been driving quantum computing toward practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications in computational sciences. In this perspective article, we propose several properties that scalable quantum computational science methods should possess. We further discuss how block-encodings and polynomial transformations can potentially serve as a unified framework with the desired properties. Recent advancements on these topics are presented, including the construction and assembly of block-encodings, and various generalizations of quantum signal processing (QSP) algorithms to perform polynomial transformations. The scalability of QSP methods on parallel and distributed quantum architectures is also highlighted. Promising applications in simulation and observable estimation in chemistry, physics, and optimization problems are presented. We hope this perspective serves as a gentle introduction to state-of-the-art quantum algorithms for the computational science community and inspires future development of scalable quantum computational science methodologies that bridge theory and practice.

Bayesian inference↗
NASA NTRSDate not supplied

An Optimal Estimation Aerosol Retrieval Algorithm for Lidar-only and Combined Lidar Polarimeter Remote Sensors

Global measurements of aerosol vertical profile, composition, concentration, and size distribution are very important due to aerosol impacts on air quality, climate, clouds, and ocean ecosystems. We have developed a lidar-only and combined lidar and polarimeter algorithm to retrieve vertically-resolved profiles of aerosol microphysical properties. The new retrieval system is modular in design. It consists of three modules, a vertically-resolved aerosol profile retrieval module for lidar data, an aerosol and cloud/ocean retrieval module for polarimeter data, and a combined retrieval module for both lidar and polarimeter measurements. In addition to performing optimal estimation retrievals on various data sources, we have designed the system so that it can be used to carry out aerosol retrieval performance trade studies for various lidar and polarimeter configurations. For example, the retrieval system can take inputs from attenuated backscatter lidar at two wavelengths (e.g. CALIPSO like instrument), aerosol backscattering measured at two wavelengths and and aerosol extinction measured at one wavelength (HSRL-1), or aerosol backscattering measured at three wavelengths and aerosol extinction measured at two wavelengths (HSRL-1) (HSRL-2). We have applied the lidar-only algorithm to both simulated data and various field campaign data (DISCOVER-AQ, CHARMS, TCAP, and ORACLES). For polarimeter-only modules, we have done the same for SABOR, TCAP, NAAMES, and ORACLES data. We have applied the combined retrieval algorithm to ORACLES data. The simulated retrieval studies show that the combined lidar+polarimeter retrieval provides much higher information content relative to their individual counterparts for retrieving effective radius, particle concentrations, and absorption properties.

Xu Liu↗
NASA NTRS1986

History matching by spline approximation and regularization in single-phase areal reservoirs

An automatic history matching algorithm is developed based on bi-cubic spline approximations of permeability and porosity distributions and on the theory of regularization to estimate permeability or porosity in a single-phase, two-dimensional real reservoir from well pressure data. The regularization feature of the algorithm is used to convert the ill-posed history matching problem into a well-posed problem. The algorithm employs the conjugate gradient method as its core minimization method. A number of numerical experiments are carried out to evaluate the performance of the algorithm. Comparisons with conventional (non-regularized) automatic history matching algorithms indicate the superiority of the new algorithm with respect to the parameter estimates obtained. A quasioptimal regularization parameter is determined without requiring a priori information on the statistical properties of the observations.

Lee, T. Y.↗
DOE OSTI2020

Evaluation of Graph Analytics Frameworks Using the GAP Benchmark Suite

The analysis of connected data is an increasingly important application in high-performance computing. Such analyses can reveal fraudulent patterns in financial transactions, optimize telecommunications networks, predict information flow in social networks, etc. However, the landscape of graph analytics is highly diverse. Graph algorithms stress processor architectures differently, and no one graph can represent all topologies. Consequently, no single approach or framework is expected to be optimal for all graph analytics problems. To help make sense of this diverse landscape, we evaluated four approaches to graph analytics: GraphBLAS, Galois, BGL17, GraphIt; and compare them against hand-tuned implementations that take advantage of hardware features on our test platform. Graph- BLAS formulates graph analytics as sparse linear algebra. Galois provides syntactic constructs for data parallelism over irregular data structures. BGL17 is a generic C++ template library for implementing graph algorithms. GraphIt provides a domain- specific language to describe and optimize graph algorithms. We use the GAP Benchmark Suite to establish baseline performance and guide the side-by-side evaluation of each framework. GAP consists of 30 tests: six graph analytics algorithms (breadth- first search, single-source shortest path, PageRank, betweenness centrality, connected components, and triangle counting) run on five graphs, each with different topological characteristics (e.g., high diameter, skewed degree distribution, high average degree). High-performance reference implementations are included for each benchmark algorithm. Because a graph can be loaded into memory a number of ways (e.g., flat file on disk, compressed sparse format, data frames, retrieved from SQL or NoSQL databases), our evaluation focused on computational performance rather than I/O. Our results show the relative strengths of each framework.

Graph algorithms, Benchmarking, shared-memory prog↗
DOE OSTI2022

Quantum algorithms from fluctuation theorems: Thermal-state preparation

Fluctuation theorems provide a correspondence between properties of quantum systems in thermal equilibrium and a work distribution arising in a non-equilibrium process that connects two quantum systems with Hamiltonians H 0 and H 1 = H 0 + V. Building upon these theorems, we present a quantum algorithm to prepare a purification of the thermal state of H 1 at inverse temperature β ≥ 0 starting from a purification of the thermal state of H 0 . The complexity of the quantum algorithm, given by the number of uses of certain unitaries, is $\mathcal{O}$ (e β(ΔA - w l )/2 ), where ΔA is the free-energy difference between H 1 and H 0 , and w l is a work cutoff that depends on the properties of the work distribution and the approximation error ϵ > 0. If the non-equilibrium process is trivial, this complexity is exponential i β∥V∥, where ∥V∥ is the spectral norm of V. This represents a significant improvement of prior quantum algorithms that have complexity exponential in β∥H 1 ∥ in the regime where ∥V∥$\ll$ ∥H 1 ∥. The dependence of the complexity in ϵ varies according to the structure of the quantum systems. It can be exponential in 1/ϵ in general, but we show it to be sublinear in 1/ϵ if H 0 and H 1 commute, or polynomial in 1/ϵ if H 0 and H 1 are local spin systems. The possibility of applying a unitary that drives the system out of equilibrium allows one to increase the value of w l and improve the complexity even further. To this end, we analyze the complexity for preparing the thermal state of the transverse field Ising model using different non-equilibrium unitary processes and see significant complexity improvements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

Stability analysis of spacecraft power systems

The problems in applying standard electric utility models, analyses, and algorithms to the study of the stability of spacecraft power conditioning and distribution systems are discussed. Both single-phase and three-phase systems are considered. Of particular concern are the load and generator models that are used in terrestrial power system studies, as well as the standard assumptions of load and topological balance that lead to the use of the positive sequence network. The standard assumptions regarding relative speeds of subsystem dynamic responses that are made in the classical transient stability algorithm, which forms the backbone of utility-based studies, are examined. The applicability of these assumptions to a spacecraft power system stability study is discussed in detail. In addition to the classical indirect method, the applicability of Liapunov's direct methods to the stability determination of spacecraft power systems is discussed. It is pointed out that while the proposed method uses a solution process similar to the classical algorithm, the models used for the sources, loads, and networks are, in general, more accurate. Some preliminary results are given for a linear-graph, state-variable-based modeling approach to the study of the stability of space-based power distribution networks.

Halpin, S. M.↗
NASA NTRS2005

Retrieve Optically Thick Ice Cloud Microphysical Properties by Using Airborne Dual-Wavelength Radar Measurements

An algorithm to retrieve optically thick ice cloud microphysical property profiles is developed by using the GSFC 9.6 GHz ER-2 Doppler Radar (EDOP) and the 94 GHz Cloud Radar System (CRS) measurements aboard the high-altitude ER-2 aircraft. In situ size distribution and total water content data from the CRYSTAL-FACE field campaign are used for the algorithm development. To reduce uncertainty in calculated radar reflectivity factors (Ze) at these wavelengths, coincident radar measurements and size distribution data are used to guide the selection of mass-length relationships and to deal with the density and non-spherical effects of ice crystals on the Ze calculations. The algorithm is able to retrieve microphysical property profiles of optically thick ice clouds, such as, deep convective and anvil clouds, which are very challenging for single frequency radar and lidar. Examples of retrieved microphysical properties for a deep convective clouds are presented, which show that EDOP and CRS measurements provide rich information to study cloud structure and evolution. Good agreement between IWPs derived from an independent submillimeter-wave radiometer, CoSSIR, and dual-wavelength radar measurements indicates accuracy of the IWC retrieved from the two-frequency radar algorithm.

Wang, Zhien↗
NASA NTRS1993

Calculation of the angular radiance distribution for a coupled atmosphere and canopy

The radiative transfer equations for a coupled atmosphere and canopy are solved numerically by an improved Gauss-Seidel iteration algorithm. The radiation field is decomposed into three components: unscattered sunlight, single scattering, and multiple scattering radiance for which the corresponding equations and boundary conditions are set up and their analytical or iterational solutions are explicitly derived. The classic Gauss-Seidel algorithm has been widely applied in atmospheric research. This is its first application for calculating the multiple scattering radiance of a coupled atmosphere and canopy. This algorithm enables us to obtain the internal radiation field as well as radiances at boundaries. Any form of bidirectional reflectance distribution function (BRDF) as a boundary condition can be easily incorporated into the iteration procedure. The hotspot effect of the canopy is accommodated by means of the modification of the extinction coefficients of upward single scattering radiation and unscattered sunlight using the formulation of Nilson and Kuusk. To reduce the computation for the case of large optical thickness, an improved iteration formula is derived to speed convergence. The upwelling radiances have been evaluated for different atmospheric conditions, leaf area index (LAI), leaf angle distribution (LAD), leaf size and so on. The formulation presented in this paper is also well suited to analyze the relative magnitude of multiple scattering radiance and single scattering radiance in both the visible and near infrared regions.

Liang, Shunlin↗
DOE OSTI2024

An exploration of online-simulation-driven portfolio scheduling in Workflow Management Systems

Workflow Management Systems used to automate the execution of scientific workflow applications on parallel and distributed computing platforms must make scheduling decisions at runtime. A large number of workflow scheduling algorithms have been proposed in the literature, but often these algorithms are evaluated based on simplifying assumptions that may not hold in practice. Furthermore, published algorithm evaluation and/or comparison results are necessarily only for a subset of all possible scenarios, and thus may not include scenarios relevant to particular use-cases. Consequently, it is difficult for Workflow Management Systems (WMSs) developers to decide which scheduling algorithm should be implemented. To obviate this difficulty, one possible approach is to implement a portfolio of scheduling algorithms and select the most effective algorithm at runtime. One method for performing this selection is to run an online simulation for each algorithm in the portfolio. The algorithm that leads to the best performance, in simulation, is selected for future use. The above simulation-driven portfolio scheduling (SDPS) approach has been proposed in a few parallel and distributed computing contexts. The main objective of this work is to evaluate the feasibility and potential merit of SDPS if implemented in WMSs. Here we perform this evaluation using simulated WMS executions, where the simulations are instantiated from real-world platform and workflow configurations. Our main finding is that SDPS is on par with or outperforms an approach in which a single algorithm is used, where this algorithm is the one that performs best on average across all our experimental scenarios. Furthermore, we find that SDPS remains an attractive proposition even in the presence of high levels of simulation error and for simulators with relatively low levels of sophistication. In many of our experimental scenarios we find that mitigating simulation error at runtime can further improve performance. Finally, we show that simulation overhead can be made sufficiently low for SDPS to be feasible in practice.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dynamic Model Agnostic Reliability Evaluation of Machine-Learning Models Integrated in Instrumentation & Control Systems

In recent years, the field of data-driven neural network-based machine learning (ML) algorithms has grown significantly and spurred research in its applicability to instrumentation and control systems. While they are promising in operational contexts, the trustworthiness of such algorithms is not adequately assessed. Failures of ML-integrated systems are poorly understood; the lack of comprehensive risk modeling can degrade the trustworthiness of these systems. In recent reports by the National Institute for Standards and Technology, trustworthiness in ML is a critical barrier to adoption and will play a vital role in intelligent systems' safe and accountable operation. Thus, in this work, we demonstrate a real-time model-agnostic method to evaluate the relative reliability of ML predictions by incorporating out-of-distribution detection on the training dataset. It is well documented that ML algorithms excel at interpolation (or near-interpolation) tasks but significantly degrade at extrapolation. This occurs when new samples are "far" from training samples. The method, referred to as the Laplacian distributed decay for reliability (LADDR), determines the difference between the operational and training datasets, which is used to calculate a prediction's relative reliability. LADDR is demonstrated on a feedforward neural network-based model used to predict safety significant factors during different loss-of-flow transients. LADDR is intended as a "data supervisor" and determines the appropriateness of well-trained ML models in the context of operational conditions. Ultimately, LADDR illustrates how training data can be used as evidence to support the trustworthiness of ML predictions when utilized for conventional interpolation tasks.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2019

Physical Evaluation of GPM DPR Single- and Dual-Wavelength Algorithms

A physical evaluation of the rain profiling retrieval algorithms for the Dual-frequency Precipitation Radar (DPR) aboard the Global Precipitation Measurement (GPM) core satellite is carried out by applying them to the hydrometeor profiles generated from measured raindrop size distributions (DSD). The DSD-simulated radar profiles are used as input to the algorithms, and their estimates of hydrometeors' parameters are compared with the same quantities derived directly from the DSD data (or truth). The retrieval accuracy is assessed by the degree to which the estimates agree with the truth. To check the validity and robustness of the retrievals, the profiles are constructed for cases ranging from fully correlated (or uniform) to totally uncorrelated DSDs along the columns. Investigation into the sensitivity of the retrieval results to the model assumptions is made to characterize retrieval uncertainties and identify error sources. Comparisons between the single- and dual-wavelength algorithm performance are carried out with either a single- or dual-wavelength constraint of the path integral or differential path integral attenuation. The results suggest that the DPR dual-wavelength algorithm generally provides accurate range-profiled estimates of rainfall rate and mass-weighted diameter with the dual-wavelength estimates superior in accuracy to those from the single-wavelength retrievals.

Liang Liao↗
NASA NTRS1986

A new algorithm for microwave delay estimation from water vapor radiometer data

A new algorithm has been developed for the estimation of tropospheric microwave path delays from water vapor radiometer (WVR) data, which does not require site and weather dependent empirical parameters to produce high accuracy. Instead of taking the conventional linear approach, the new algorithm first uses the observables with an emission model to determine an approximate form of the vertical water vapor distribution which is then explicitly integrated to estimate wet path delays, in a second step. The intrinsic accuracy of this algorithm has been examined for two channel WVR data using path delays and stimulated observables computed from archived radiosonde data. It is found that annual RMS errors for a wide range of sites are in the range from 1.3 mm to 2.3 mm, in the absence of clouds. This is comparable to the best overall accuracy obtainable from conventional linear algorithms, which must be tailored to site and weather conditions using large radiosonde data bases. The new algorithm's accuracy and flexibility are indications that it may be a good candidate for almost all WVR data interpretation.

Robinson, S. E.↗
NASA NTRS1988

The profile algorithm for microwave delay estimation from water vapor radiometer data

A new algorithm has been developed for the estimation of tropospheric microwave path delays from water vapor radiometer (WVR) data, which does not require site and weather dependent empirical parameters to produce accuracy better than 0.3 cm of delay. Instead of taking the conventional linear approach, the new algorithm first uses the observables with an emission model to determine an approximate form of the vertical water vapor distribution, which is then explicitly integrated to estimate wet path delays in a second step. The intrinsic accuracy of this algorithm, excluding uncertainties caused by the radiometers and the emission model, has been examined for two channel WVR data using path delays and corresponding simulated observables computed from archived radiosonde data. It is found that annual rms errors for a wide range of sites average 0.18 cm in the absence of clouds, 0.22 cm in cloudy weather, and 0.19 cm overall. In clear weather, the new algorithm's accuracy is comparable to the best that can be obtained from conventional linear algorithms, while in cloudy weather it offers a 35 percent improvement.

Robinson, Steven E.↗
NASA NTRS1994

Computational strategies for three-dimensional flow simulations on distributed computer systems

An increasing amount of research activity in computational fluid dynamics has been devoted to the development of efficient algorithms for parallel computing systems. The increasing performance to price ratio of engineering workstations has led to research to development procedures for implementing a parallel computing system composed of distributed workstations. This thesis proposal outlines an ongoing research program to develop efficient strategies for performing three-dimensional flow analysis on distributed computing systems. The PVM parallel programming interface was used to modify an existing three-dimensional flow solver, the TEAM code developed by Lockheed for the Air Force, to function as a parallel flow solver on clusters of workstations. Steady flow solutions were generated for three different wing and body geometries to validate the code and evaluate code performance. The proposed research will extend the parallel code development to determine the most efficient strategies for unsteady flow simulations.

Weed, Richard Allen↗
NASA NTRS2008

A Novel 24 GHz One-Shot, Rapid and Portable Microwave Imaging System

Development of microwave and millimeter wave imaging systems has received significant attention in the past decade. Signals at these frequencies penetrate inside of dielectric materials and have relatively small wavelengths. Thus. imaging systems at these frequencies can produce images of the dielectric and geometrical distributions of objects. Although there are many different approaches for imaging at these frequencies. they each have their respective advantageous and limiting features (hardware. reconstruction algorithms). One method involves electronically scanning a given spatial domain while recording the coherent scattered field distribution from an object. Consequently. different reconstruction or imaging techniques may be used to produce an image (dielectric distribution and geometrical features) of the object. The ability to perform this accurate~v and fast can lead to the development of a rapid imaging system that can be used in the same manner as a video camera. This paper describes the design of such a system. operating at 2-1 GHz. using modulated scatterer technique applied to 30 resonant slots in a prescribed measurement domain.

Ghasr, M. T.↗
NASA NTRS2000

Managing Distributed Systems with Smart Subscriptions

We describe an event-based, publish-and-subscribe mechanism based on using 'smart subscriptions' to recognize weakly-structured events. We present a hierarchy of subscription languages (propositional, predicate, temporal and agent) and algorithms for efficiently recognizing event matches. This mechanism has been applied to the management of distributed applications.

Filman, Robert E.↗
NASA NTRS2004

A Preliminary ZEUS Lightning Location Error Analysis Using a Modified Retrieval Theory

The ZEUS long-range VLF arrival time difference lightning detection network now covers both Europe and Africa, and there are plans for further expansion into the western hemisphere. In order to fully optimize and assess ZEUS lightning location retrieval errors and to determine the best placement of future receivers expected to be added to the network, a software package is being developed jointly between the NASA Marshall Space Flight Center (MSFC) and the University of Nevada Las Vegas (UNLV). The software package, called the ZEUS Error Analysis for Lightning (ZEAL), will be used to obtain global scale lightning location retrieval error maps using both a Monte Carlo approach and chi-squared curvature matrix theory. At the core of ZEAL will be an implementation of an Iterative Oblate (IO) lightning location retrieval method recently developed at MSFC. The IO method will be appropriately modified to account for variable wave propagation speed, and the new retrieval results will be compared with the current ZEUS retrieval algorithm to assess potential improvements. In this preliminary ZEAL work effort, we defined 5000 source locations evenly distributed across the Earth. We then used the existing (as well as potential future ZEUS sites) to simulate arrival time data between source and ZEUS site. A total of 100 sources were considered at each of the 5000 locations, and timing errors were selected from a normal distribution having a mean of 0 seconds and a standard deviation of 20 microseconds. This simulated "noisy" dataset was analyzed using the IO algorithm to estimate source locations. The exact locations were compared with the retrieved locations, and the results are summarized via several color-coded "error maps."

Elander, Valjean↗
NASA NTRS2004

Precipitation and Latent Heating Distributions from Satellite Passive Microwave Radiometry: Method and Uncertainties - Part 1

A revised Bayesian algorithm for estimating surface rain rate, convective rain proportion, and latent heating/drying profiles from satellite-borne passive microwave radiometer observations over ocean backgrounds is described. The algorithm searches a large database of cloud-radiative model simulations to find cloud profiles that are radiatively consistent with a given set of microwave radiance measurements. The properties of these radiatively consistent profiles are then composited to obtain best estimates of the observed properties. The revised algorithm is supported by an expanded and more physically consistent database of cloud-radiative model simulations. The algorithm also features a better quantification of the convective and non-convective contributions to total rainfall, a new geographic database, and an improved representation of background radiances in rain-free regions. Bias and random error estimates are derived from applications of the algorithm to synthetic radiance data, based upon a subset of cloud resolving model simulations, and from the Bayesian formulation itself. Synthetic rain rate and latent heating estimates exhibit a trend of high (low) bias for low (high) retrieved values. The Bayesian estimates of random error are propagated to represent errors at coarser time and space resolutions, based upon applications of the algorithm to TRMM Microwave Imager (TMI) data. Errors in instantaneous rain rate estimates at 0.5 deg resolution range from approximately 50% at 1 mm/h to 20% at 14 mm/h. These errors represent about 70-90% of the mean random deviation between collocated passive microwave and spaceborne radar rain rate estimates. The cumulative algorithm error in TMI estimates at monthly, 2.5 deg resolution is relatively small (less than 6% at 5 mm/day) compared to the random error due to infrequent satellite temporal sampling (8-35% at the same rain rate).

Olson, William S.↗