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At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Demonstration of Algorithmic Quantum Speedup for an Abelian Hidden Subgroup Problem

Simon’s problem is to find a hidden period (a bitstring) encoded into an unknown 2-to-1 function. It is one of the earliest problems for which an exponential quantum speedup was proven for ideal, noiseless quantum computers, albeit in the oracle model. Here, using two different 127-qubit IBM Quantum superconducting processors, we demonstrate an algorithmic quantum speedup for a variant of Simon’s problem where the hidden period has a restricted Hamming weight 𝑤. For sufficiently small values of 𝑤 and for circuits involving up to 58 qubits, we demonstrate an exponential speedup, albeit of a lower quality than the speedup predicted for the noiseless algorithm. The speedup exponent and the range of 𝑤 values for which an exponential speedup exists are significantly enhanced when the computation is protected by dynamical decoupling. Further enhancement is achieved with measurement error mitigation. This case constitutes a demonstration of a bona fide quantum advantage for an Abelian hidden subgroup problem.

computation↗
DOE OSTI2022

Calibrating the Classical Hardness of the Quantum Approximate Optimization Algorithm

The trading of fidelity for scale enables approximate classical simulators such as matrix product states (MPSs) to run quantum circuits beyond exact methods. A control parameter, the so-called bond dimension $\mathcal{χ}$ for MPSs, governs the allocated computational resources and the output fidelity. Here, we characterize the fidelity for the quantum approximate optimization algorithm by the expectation value of the cost function that it seeks to minimize and find that it follows a scaling law $\mathscr{F}$(ln $\mathcal{χ}$/N), where N is the number of qubits. With ln $\mathcal{χ}$ amounting to the entanglement that a MPS can encode, we show that the relevant variable for investigating the fidelity is the entanglement per qubit. Importantly, our results calibrate the classical computational power required to achieve the desired fidelity and benchmark the performance of quantum hardware in a realistic setup. For instance, we quantify the hardness of performing better classically than a noisy superconducting quantum processor by readily matching its output to the scaling function. Moreover, we relate the global fidelity to that of individual operations and establish its relationship with $\mathcal{χ}$ and N. We sharpen the requirements for noisy quantum computers to outperform classical techniques at running a quantum optimization algorithm in speed, size, and fidelity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

SPIND : a reference-based auto-indexing algorithm for sparse serial crystallography data

SPIND (sparse-pattern indexing) is an auto-indexing algorithm for sparse snapshot diffraction patterns (`stills') that requires the positions of only five Bragg peaks in a single pattern, when provided with unit-cell parameters. The capability of SPIND is demonstrated for the orientation determination of sparse diffraction patterns using simulated data from microcrystals of a small inorganic molecule containing three iodines, 5-amino-2,4,6-triiodoisophthalic acid monohydrate (I3C) [Beck & Sheldrick (2008), Acta Cryst. E 64 , o1286], which is challenging for commonly used indexing algorithms. SPIND , integrated with CrystFEL [White et al. (2012), J. Appl. Cryst. 45 , 335–341], is then shown to improve the indexing rate and quality of merged serial femtosecond crystallography data from two membrane proteins, the human δ-opioid receptor in complex with a bi-functional peptide ligand DIPP-NH 2 and the NTQ chloride-pumping rhodopsin (CIR). The study demonstrates the suitability of SPIND for indexing sparse inorganic crystal data with smaller unit cells, and for improving the quality of serial femtosecond protein crystallography data, significantly reducing the amount of sample and beam time required by making better use of limited data sets. SPIND is written in Python and is publicly available under the GNU General Public License from https://github.com/LiuLab-CSRC/SPIND.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Evaluation of the performance of classification algorithms for XFEL single-particle imaging data

Using X-ray free-electron lasers (XFELs), it is possible to determine three-dimensional structures of nanoscale particles using single-particle imaging methods. Classification algorithms are needed to sort out the single-particle diffraction patterns from the large amount of XFEL experimental data. However, different methods often yield inconsistent results. This study compared the performance of three classification algorithms: convolutional neural network, graph cut and diffusion map manifold embedding methods. The identified single-particle diffraction data of the PR772 virus particles were assembled in the three-dimensional Fourier space for real-space model reconstruction. The comparison showed that these three classification methods lead to different datasets and subsequently result in different electron density maps of the reconstructed models. Interestingly, the common dataset selected by these three methods improved the quality of the merged diffraction volume, as well as the resolutions of the reconstructed maps.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Improving the efficiency of molecular replacement by utilizing a new iterative transform phasing algorithm

An iterative transform algorithm is proposed to improve the conventional molecular-replacement method for solving the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented. An iterative transform method proposed previously for direct phasing of high-solvent-content protein crystals is employed for enhancing the molecular-replacement (MR) algorithm in protein crystallography. Target structures that are resistant to conventional MR due to insufficient similarity between the template and target structures might be tractable with this modified phasing method. Trial calculations involving three different structures are described to test and illustrate the methodology. The relationship of the approach to PHENIX Phaser-MR and MR-Rosetta is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Data Fusion for a Vision-Radiological System: a Statistical Calibration Algorithm

Presented here is a fusion system based on simple, low-cost computer vision and radiological sensors for tracking of multiple objects and identifying potential radiological materials being transported or shipped. The main focus of this work is the development of calibration algorithms for characterizing the fused sensor system as a single entity. There is an apparent need for correcting for a scene deviation from the basic inverse distance-squared law governing the detection rates even when evaluating system calibration algorithms. In particular, the computer vision system enables a map of distance-dependence of the sources being tracked, to which the time-dependent radiological data can be incorporated by means of data fusion of the two sensors' output data. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Genetic Algorithm Design of a 3D Printed Heat Sink

In this paper, a genetic algorithm- (GA-) based approach is discussed for designing heat sinks based on total heat generation and dissipation for a pre-specified size andshape. This approach combines random iteration processesand genetic algorithms with finite element analysis (FEA) to design the optimized heat sink. With an approach that prefers survival of the fittest , a more powerful heat sink can bedesigned which can cool power electronics more efficiently. Some of the resulting designs can only be 3D printed due totheir complexity. In addition to describing the methodology, this paper also includes comparisons of different cases to evaluate the performance of the newly designed heat sinkcompared to commercially available heat sinks.

3D Printing↗
DOE OSTI2018

Distributed Louvain Algorithm for Graph Community Detection

In most real-world networks, the nodes/vertices tend to be organized into tightly-knit modules known as communities or clusters, such that nodes within a community are more likely to be “related” to one another than they are to the rest of the network. The goodness of partitioning into communities is typically measured using a well known measure called modularity. However, modularity optimization is an NP-complete problem. In 2008, Blondel, et al. introduced a multi-phase, iterative heuristic for modularity optimization, called the Louvain method. Owing to its speed and ability to yield high quality communities, the Louvain method continues to be one of the most widely used tools for serial community detection. In this paper, we present the design of a distributed memory implementation of the Louvain algorithm for parallel community detection. Our approach begins with an arbitrarily partitioned distributed graph input, and employs several heuristics to speedup the computation of the different steps of the Louvain algorithm. We evaluate our implementation and its different variants using real-world networks from various application domains (including internet, biology, social networks). Our MPI+OpenMP implementation yields about 7x speedup (on 4K processes) for soc-friendster network (1.8B edges) over a state-of-the-art shared-memory multicore implementation (on 64 threads), without compromising output quality. Furthermore, our distributed implementation was able to process a larger graph (uk-2007; 3.3B edges) in 32 seconds on 1K cores (64 nodes) of NERSC Cori, when the state-of-the-art shared-memory implementation failed to run due to insufficient memory on a single Cori node containing 128 GB.

High performance computing, graph algorithms, Dist↗
DOE OSTI2015

Optimized Swinging Door Algorithm for Wind Power Ramp Event Detection: Preprint

Significant wind power ramp events (WPREs) are those that influence the integration of wind power, and they are a concern to the continued reliable operation of the power grid. As wind power penetration has increased in recent years, so has the importance of wind power ramps. In this paper, an optimized swinging door algorithm (SDA) is developed to improve ramp detection performance. Wind power time series data are segmented by the original SDA, and then all significant ramps are detected and merged through a dynamic programming algorithm. An application of the optimized SDA is provided to ascertain the optimal parameter of the original SDA. Measured wind power data from the Electric Reliability Council of Texas (ERCOT) are used to evaluate the proposed optimized SDA.

17 WIND ENERGY↗
DOE OSTI2020

A Multi-Function AAA Algorithm Applied to Frequency Dependent Line Modeling

Modeling of power distribution system components that are valid for a wide range of frequencies are crucial for highly accurate modeling of electromagnetic transient (EMT) events. This has recently become of interest due to the improvements needed for the resilient operation of distribution systems. Vector fitting (VF) is a very popular and commonly used algorithm for wide band representations of power system components in EMT simulations. In this research, we present a new multi-input rational approximation algorithm (MIAAA) and illustrate its advantages with respect to VF using examples of approximations of admittance matrices discussed in the literature. We show that MIAAA not only outperforms VF in terms of achieving better accuracy using lesser number of poles, but also has no numerical issues achieving convergence. In contrast to VF, MIAAA is not sensitive to the location of input sample points and it does not require good estimates for the location of the desired approximation poles. The novelty of this research work is the use of recent mathematical results to solve existing challenges in distribution system modeling and to develop rational approximations for power system models that intend to be optimal in terms of accuracy and performance.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2021

An Improved Algorithm for Estimating Surface Shortwave Radiation: Preliminary Evaluation With MODIS Products

Cloud parameters, as key inputs in radiative transfer algorithms, have a critical impact on surface shortwave radiation (SSR) computation. By introducing a parameterization of cloud transmittance and reflectance, based on radiative transfer simulations, this study improves the accuracy of an existing physically based model which severely underestimates SSR under thick cloud conditions. The cloud parameterization adopts the single-layer cloud model and simulates cloud transmittances and reflectances by varying cloud optical thickness, cloud particle size, and solar zenith angle. The revised model is applied to estimate instantaneous SSR using Moderate-resolution Imaging Spectroradiometer (MODIS) atmospheric and land products. The retrieved SSR is evaluated against observation data from 41 Baseline Surface Radiation Network (BSRN) stations and is also compared with the MODIS official SSR product. The root mean square error (RMSE) of the estimated instantaneous radiation is approximately 52 and 98 W m -2 under clear-sky and all-sky conditions, respectively. The accuracy of the improved parameterization is higher than that of the original model, and there is no obvious underestimation of SSR in the case of high cloud optical thickness. Therefore, the new algorithm improves the accuracy of SSR estimates in the presence of thick clouds. Retrievals with the improved model also achieve higher accuracy than the MODIS official SSR product (MCD18A1). To conclude, the reliable performance of the scheme at most BSRN stations illustrates that the improved model can be used to map SSR on a global scale.

42 ENGINEERING↗
DOE OSTI2015

Rainflow Algorithm-Based Lifetime Estimation of Power Semiconductors in Utility Applications

Rainflow algorithms are one of the popular counting methods used in fatigue and failure analysis in conjunction with semiconductor lifetime estimation models. However, the rain-flow algorithm used in power semiconductor reliability does not consider the time-dependent mean temperature calculation. The equivalent temperature calculation proposed by Nagode et al. is applied to semiconductor lifetime estimation in this paper. A month-long arc furnace load profile is used as a test profile to estimate temperatures in insulated-gate bipolar transistors (IGBTs) in a STATCOM for reactive compensation of load. In conclusion, the degradation in the life of the IGBT power device is predicted based on time-dependent temperature calculation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Algorithms for Balanced Graph Colorings with Applications in Parallel Computing

Graph coloring is used to identify subsets of independent tasks in parallel scientific computing applications. Traditional coloring heuristics aim to reduce the number of colors used as that number also corresponds to the number of parallel steps in the application. However, if the color classes produced have a skew in their sizes, utilization of hardware resources becomes inefficient, especially for the smaller color classes. Equitable coloring is a theoretical formulation of coloring that guarantees a perfect balance among color classes, and its practical relaxation is referred to as balanced coloring. In this paper, we revisit the problem of balanced coloring in the context of parallel computing. The goal is to achieve a balanced coloring of an input graph without increasing the number of colors that an algorithm oblivious to balance would have used. We propose and study multiple heuristics that aim to achieve such a balanced coloring for two variants of coloring problem, distance-1 coloring and partial distance-2 coloring (defined on a bipartite graph). We present parallelization approaches for multi-core and manycore architectures, and cross-evaluate their effectiveness with respect to the quality of balance achieved and performance. Furthermore, we study the impact of the proposed balanced coloring heuristics on a concrete application - viz. parallel community detection, which is an example of an irregular application. In addition, we propose several extensions to our balancing schemes and evaluate their balancing efficacy and performance characteristics. The thorough treatment of balanced coloring presented in this paper from algorithms to application is expected to serve as a valuable resource to parallel application developers who seek to improve parallel performance of their applications using coloring.

graph coloring, multithreaded algorithms↗
DOE OSTI2024

Distributionally Robust Variational Quantum Algorithms With Shifted Noise

Given their potential to demonstrate near-term quantum advantage, variational quantum algorithms (VQAs) have been extensively studied. Although numerous techniques have been developed for VQA parameter optimization, it remains a significant challenge. A practical issue is the high sensitivity of quantum noise to environmental changes, and its propensity to shift in real time. This presents a critical problem as an optimized VQA ansatz may not perform effectively under a different noise environment. For the first time, we explore how to optimize VQA parameters to be robust against unknown shifted noise. We model the noise level as a random variable with an unknown probability density function (PDF), and we assume that the PDF may shift within an uncertainty set. This assumption guides us to formulate a distributionally robust optimization problem, with the goal of finding parameters that maintain effectiveness under shifted noise. We utilize a distributionally robust Bayesian optimization solver for our proposed formulation. This provides numerical evidence in both the Quantum Approximate Optimization Algorithm (QAOA) and the Variational Quantum Eigensolver (VQE) with hardware-efficient ansatz, indicating that we can identify parameters that perform more robustly under shifted noise. We regard this work as the first step towards improving the reliability of VQAs influenced by real-time noise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

ReVise: A Human-AI Interface for Incremental Algorithmic Recourse

The recent adoption of artificial intelligence in socio-technical systems raises concerns about the black-box nature of the resulting decisions in fields such as hiring, finance, admissions, etc. If data subjects—such as job applicants, loan applicants, and students—receive an unfavorable outcome, they may be interested in algorithmic recourse, which involves updating certain features to yield a more favorable result when re-evaluated by algorithmic decision-making. Unfortunately, when individuals do not fully understand the incremental steps needed to change their circumstances, they risk following misguided paths that can lead to significant, long-term adverse consequences. Existing recourse approaches focus exclusively on the final recourse goal but neglect the possible incremental steps to reach the goal with real-life constraints, user preferences, and model artifacts. To address this gap, we formulate a visual analytic workflow for incremental recourse planning in collaboration with AI/ML experts and contribute an interactive visualization interface that helps data subjects efficiently navigate the recourse alternatives and make an informed decision. We also present one of the many usage scenarios, developed during exploratory feedback sessions with twelve graduate students using a real-world dataset, which demonstrates that our approach can be instrumental for data subjects in choosing a suitable recourse path.

algorithmic recourse↗
DOE OSTI2012

Experimental validation of deterministic Acuros XB algorithm for IMRT and VMAT dose calculations with the Radiological Physics Center's head and neck phantom

Purpose: The purpose of this study was to verify the dosimetric performance of Acuros XB (AXB), a grid-based Boltzmann solver, in intensity-modulated radiation therapy (IMRT) and volumetric-modulated arc therapy (VMAT). Methods: The Radiological Physics Center (RPC) head and neck (H and N) phantom was used for all calculations and measurements in this study. Clinically equivalent IMRT and VMAT plans were created on the RPC H and N phantom in the Eclipse treatment planning system (version 10.0) by using RPC dose prescription specifications. The dose distributions were calculated with two different algorithms, AXB 11.0.03 and anisotropic analytical algorithm (AAA) 10.0.24. Two dose report modes of AXB were recorded: dose-to-medium in medium (D{sub m,m}) and dose-to-water in medium (D{sub w,m}). Each treatment plan was delivered to the RPC phantom three times for reproducibility by using a Varian Clinac iX linear accelerator. Absolute point dose and planar dose were measured with thermoluminescent dosimeters (TLDs) and GafChromic registered EBT2 film, respectively. Profile comparison and 2D gamma analysis were used to quantify the agreement between the film measurements and the calculated dose distributions from both AXB and AAA. The computation times for AAA and AXB were also evaluated. Results: Good agreement was observed between measured doses and those calculated with AAA or AXB. Both AAA and AXB calculated doses within 5% of TLD measurements in both the IMRT and VMAT plans. Results of AXB{sub Dm,m} (0.1% to 3.6%) were slightly better than AAA (0.2% to 4.6%) or AXB{sub Dw,m} (0.3% to 5.1%). The gamma analysis for both AAA and AXB met the RPC 7%/4 mm criteria (over 90% passed), whereas AXB{sub Dm,m} met 5%/3 mm criteria in most cases. AAA was 2 to 3 times faster than AXB for IMRT, whereas AXB was 4-6 times faster than AAA for VMAT. Conclusions: AXB was found to be satisfactorily accurate when compared to measurements in the RPC H and N phantom. Compared with AAA, AXB results were equal to or better than those obtained with film measurements for IMRT and VMAT plans. The AXB{sub Dm,m} reporting mode was found to be closer to TLD and film measurements than was the AXB{sub Dw,m} mode. AXB calculation time was found to be significantly shorter (x 4) than AAA for VMAT.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2012

Automated beam placement for breast radiotherapy using a support vector machine based algorithm

Purpose: To develop an automated beam placement technique for whole breast radiotherapy using tangential beams. We seek to find optimal parameters for tangential beams to cover the whole ipsilateral breast (WB) and minimize the dose to the organs at risk (OARs). Methods: A support vector machine (SVM) based method is proposed to determine the optimal posterior plane of the tangential beams. Relative significances of including/avoiding the volumes of interests are incorporated into the cost function of the SVM. After finding the optimal 3-D plane that separates the whole breast (WB) and the included clinical target volumes (CTVs) from the OARs, the gantry angle, collimator angle, and posterior jaw size of the tangential beams are derived from the separating plane equation. Dosimetric measures of the treatment plans determined by the automated method are compared with those obtained by applying manual beam placement by the physicians. The method can be further extended to use multileaf collimator (MLC) blocking by optimizing posterior MLC positions. Results: The plans for 36 patients (23 prone- and 13 supine-treated) with left breast cancer were analyzed. Our algorithm reduced the volume of the heart that receives >500 cGy dose (V5) from 2.7 to 1.7 cm{sup 3} (p = 0.058) on average and the volume of the ipsilateral lung that receives >1000 cGy dose (V10) from 55.2 to 40.7 cm{sup 3} (p = 0.0013). The dose coverage as measured by volume receiving >95% of the prescription dose (V95%) of the WB without a 5 mm superficial layer decreases by only 0.74% (p = 0.0002) and the V95% for the tumor bed with 1.5 cm margin remains unchanged. Conclusions: This study has demonstrated the feasibility of using a SVM-based algorithm to determine optimal beam placement without a physician's intervention. The proposed method reduced the dose to OARs, especially for supine treated patients, without any relevant degradation of dose homogeneity and coverage in general.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Thoracic cavity segmentation algorithm using multiorgan extraction and surface fitting in volumetric CT

Purpose: To develop and validate a semiautomatic segmentation method for thoracic cavity volumetry and mediastinum fat quantification of patients with chronic obstructive pulmonary disease. Methods: The thoracic cavity region was separated by segmenting multiorgans, namely, the rib, lung, heart, and diaphragm. To encompass various lung disease-induced variations, the inner thoracic wall and diaphragm were modeled by using a three-dimensional surface-fitting method. To improve the accuracy of the diaphragm surface model, the heart and its surrounding tissue were segmented by a two-stage level set method using a shape prior. To assess the accuracy of the proposed algorithm, the algorithm results of 50 patients were compared to the manual segmentation results of two experts with more than 5 years of experience (these manual results were confirmed by an expert thoracic radiologist). The proposed method was also compared to three state-of-the-art segmentation methods. The metrics used to evaluate segmentation accuracy were volumetric overlap ratio (VOR), false positive ratio on VOR (FPRV), false negative ratio on VOR (FNRV), average symmetric absolute surface distance (ASASD), average symmetric squared surface distance (ASSSD), and maximum symmetric surface distance (MSSD). Results: In terms of thoracic cavity volumetry, the mean ± SD VOR, FPRV, and FNRV of the proposed method were (98.17 ± 0.84)%, (0.49 ± 0.23)%, and (1.34 ± 0.83)%, respectively. The ASASD, ASSSD, and MSSD for the thoracic wall were 0.28 ± 0.12, 1.28 ± 0.53, and 23.91 ± 7.64 mm, respectively. The ASASD, ASSSD, and MSSD for the diaphragm surface were 1.73 ± 0.91, 3.92 ± 1.68, and 27.80 ± 10.63 mm, respectively. The proposed method performed significantly better than the other three methods in terms of VOR, ASASD, and ASSSD. Conclusions: The proposed semiautomatic thoracic cavity segmentation method, which extracts multiple organs (namely, the rib, thoracic wall, diaphragm, and heart), performed with high accuracy and may be useful for clinical purposes.

62 RADIOLOGY AND NUCLEAR MEDICINE↗