SEARCH · Search NASA

Results for “Algorithmic Optimization”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,369 records · Page 76

All sources NASA NTRS DOE OSTI

DOE OSTI2016

Automated selection of the optimal cardiac phase for single-beat coronary CT angiography reconstruction

Purpose: Reconstructing a low-motion cardiac phase is expected to improve coronary artery visualization in coronary computed tomography angiography (CCTA) exams. This study developed an automated algorithm for selecting the optimal cardiac phase for CCTA reconstruction. The algorithm uses prospectively gated, single-beat, multiphase data made possible by wide cone-beam imaging. The proposed algorithm differs from previous approaches because the optimal phase is identified based on vessel image quality (IQ) directly, compared to previous approaches that included motion estimation and interphase processing. Because there is no processing of interphase information, the algorithm can be applied to any sampling of image phases, making it suited for prospectively gated studies where only a subset of phases are available. Methods: An automated algorithm was developed to select the optimal phase based on quantitative IQ metrics. For each reconstructed slice at each reconstructed phase, an image quality metric was calculated based on measures of circularity and edge strength of through-plane vessels. The image quality metric was aggregated across slices, while a metric of vessel-location consistency was used to ignore slices that did not contain through-plane vessels. The algorithm performance was evaluated using two observer studies. Fourteen single-beat cardiac CT exams (Revolution CT, GE Healthcare, Chalfont St. Giles, UK) reconstructed at 2% intervals were evaluated for best systolic (1), diastolic (6), or systolic and diastolic phases (7) by three readers and the algorithm. Pairwise inter-reader and reader-algorithm agreement was evaluated using the mean absolute difference (MAD) and concordance correlation coefficient (CCC) between the reader and algorithm-selected phases. A reader-consensus best phase was determined and compared to the algorithm selected phase. In cases where the algorithm and consensus best phases differed by more than 2%, IQ was scored by three readers using a five point Likert scale. Results: There was no statistically significant difference between inter-reader and reader-algorithm agreement for either MAD or CCC metrics (p > 0.1). The algorithm phase was within 2% of the consensus phase in 15/21 of cases. The average absolute difference between consensus and algorithm best phases was 2.29% ± 2.47%, with a maximum difference of 8%. Average image quality scores for the algorithm chosen best phase were 4.01 ± 0.65 overall, 3.33 ± 1.27 for right coronary artery (RCA), 4.50 ± 0.35 for left anterior descending (LAD) artery, and 4.50 ± 0.35 for left circumflex artery (LCX). Average image quality scores for the consensus best phase were 4.11 ± 0.54 overall, 3.44 ± 1.03 for RCA, 4.39 ± 0.39 for LAD, and 4.50 ± 0.18 for LCX. There was no statistically significant difference (p > 0.1) between the image quality scores of the algorithm phase and the consensus phase. Conclusions: The proposed algorithm was statistically equivalent to a reader in selecting an optimal cardiac phase for CCTA exams. When reader and algorithm phases differed by >2%, image quality as rated by blinded readers was statistically equivalent. By detecting the optimal phase for CCTA reconstruction, the proposed algorithm is expected to improve coronary artery visualization in CCTA exams.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2019

RetSynth: determining all optimal and sub-optimal synthetic pathways that facilitate synthesis of target compounds in chassis organisms

The efficient biological production of industrially and economically important compounds is a challenging problem. Brute-force determination of the optimal pathways to efficient production of a target chemical in a chassis organism is computationally intractable. Many current methods provide a single solution to this problem, but fail to provide all optimal pathways, optional sub-optimal solutions or hybrid biological/non-biological solutions. Here we present RetSynth, software with a novel algorithm for determining all optimal biological pathways given a starting biological chassis and target chemical. By dynamically selecting constraints, the number of potential pathways scales by the number of fully independent pathways and not by the number of overall reactions or size of the metabolic network. This feature allows all optimal pathways to be determined for a large number of chemicals and for a large corpus of potential chassis organisms. Additionally, this software contains other features including the ability to collect data from metabolic repositories, perform flux balance analysis, and to view optimal pathways identified by our algorithm using a built-in visualization module. This software also identifies sub-optimal pathways and allows incorporation of non-biological chemical reactions, which may be performed after metabolic production of precursor molecules. The novel algorithm designed for RetSynth streamlines an arduous and complex process in metabolic engineering. Our stand-alone software allows the identification of candidate optimal and additional sub-optimal pathways, and provides the user with necessary ranking criteria such as target yield to decide which route to select for target production. Furthermore, the ability to incorporate non-biological reactions into the final steps allows determination of pathways to production for targets that cannot be solely produced biologically. With this comprehensive suite of features RetSynth exceeds any open-source software or webservice currently available for identifying optimal pathways for target production.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Efficient phase-factor evaluation in quantum signal processing

Quantum signal processing (QSP) is a powerful quantum algorithm to exactly implement matrix polynomials on quantum computers. Asymptotic analysis of quantum algorithms based on QSP has shown that asymptotically optimal results can in principle be obtained for a range of tasks, such as Hamiltonian simulation and the quantum linear system problem. A further benefit of QSP is that it uses a minimal number of ancilla qubits, which facilitates its implementation on near-to-intermediate term quantum architectures. However, there is so far no classically stable algorithm allowing computation of the phase factors that are needed to build QSP circuits. Existing methods require the use of variable precision arithmetic and can only be applied to polynomials of a relatively low degree. We present here an optimization-based method that can accurately compute the phase factors using standard double precision arithmetic operations. We demonstrate the performance of this approach with applications to Hamiltonian simulation, eigenvalue filtering, and quantum linear system problems. Furthermore, our numerical results show that the optimization algorithm can find phase factors to accurately approximate polynomials of a degree larger than 10000 with errors below 10 -12 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Reduced-order modeling on a near-term quantum computer

Quantum computing is an advancing area of research in which computer hardware and algorithms are developed to take advantage of quantum mechanical phenomena. In recent studies, quantum algorithms have shown promise in solving linear systems of equations as well as systems of linear ordinary differential equations (ODEs) and partial differential equations (PDEs). Reducedorder modeling (ROM) algorithms for studying fluid dynamics have shown success in identifying linear operators that can describe flowfields, where dynamic mode decomposition (DMD) is a particularly useful method in which a linear operator is identified from data. In this work, DMD is reformulated as an optimization problem to propagate the state of the linearized dynamical system on a quantum computer. This reformulation was chosen as a means of facilitating implementation on a near-term quantum computer. Quadratic unconstrained binary optimization (QUBO), a technique for optimizing quadratic polynomials in binary variables, allows for quantum annealing algorithms to be applied. A quantum circuit model (quantum approximation optimization algorithm, QAOA) is utilized to obtain predictions of the state trajectories. Results are shown for the quantum-ROM predictions for flow over a 2D cylinder at Re = 220 and flow over a NACA0009 airfoil at Re = 500 and α = 15°. The quantum-ROM predictions are found to depend on the number of bits utilized for a fixed point representation and the truncation level of the DMD model. Comparisons with DMD predictions from a classical computer algorithm are made, as well as an analysis of the computational complexity and prospects for future, more fault-tolerant quantum computers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Finding diverse ways to improve algebraic connectivity through multi-start optimization

The algebraic connectivity, also known as the Fiedler value, is a spectral measure of network connectivity that can be increased through edge addition. We present an algorithm for producing many diverse ways to add a fixed number of edges to a network to achieve a near optimal Fiedler value. Previous Fielder value optimization algorithms (i.e. the greedy algorithm) output only one solution. Obtaining a single solution is rarely good enough for real-world network redesign problems, as practical constraints (political, physical or financial) may prevent implementation. Our algorithm takes a multi-start optimization approach, adding a random initial edge and then applies a greedy heuristic to improve the Fiedler value. The random choice moves us to a new region of the search space, enabling discovery of diverse solutions. Additionally, we present a Determinantal Point Process framework for quantifying diversity. We then apply a Markov chain Monte Carlo technique to sift through the large number of output solutions and locate a smaller, more manageable collection of highly diverse solutions that can be presented to network redesign engineers. We demonstrate the effectiveness of our algorithm on real-world graphs with varied structures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Communication: Analytical optimal pulse shapes obtained with the aid of genetic algorithms: Controlling the photoisomerization yield of retinal

We recently proposed a Quantum Optimal Control (QOC) method constrained to build pulses from analytical pulse shapes [R. D. Guerrero et al., J. Chem. Phys. 143(12), 124108 (2015)]. This approach was applied to control the dissociation channel yields of the diatomic molecule KH, considering three potential energy curves and one degree of freedom. In this work, we utilized this methodology to study the strong field control of the cis-trans photoisomerization of 11-cis retinal. This more complex system was modeled with a Hamiltonian comprising two potential energy surfaces and two degrees of freedom. The resulting optimal pulse, made of 6 linearly chirped pulses, was capable of controlling the population of the trans isomer on the ground electronic surface for nearly 200 fs. The simplicity of the pulse generated with our QOC approach offers two clear advantages: a direct analysis of the sequence of events occurring during the driven dynamics, and its reproducibility in the laboratory with current laser technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Comparison of Shape Optimization Methods for Heat Exchanger Fins Using Computational Fluid Dynamics

Inverse design techniques are one way to leverage advances in 3D printing, artificial intelligence, and computational resources to achieve increased performance of heat exchangers. Two optimization techniques (genetic algorithm and particle swarm) and three geometry representations (binary level set, composite Bézier, and free form deformation) are used to increase the heat transfer and reduce the pressure drop of a heat exchanger fin. After running 210,810 OpenFOAM simulations, results indicate that a significant performance increase of the fin can be realized in less than 48 hrs, allowing for such a process to be integrated in traditional design processes. The best design increased the performance of the objective function, compared to the baseline rectangular geometry by 75%. A custom distributed infrastructure was built, allowing for all methods to reach 95% of the final objective values in a little over 4 hrs, handling 1674 OpenFoam simulations per hour.

42 ENGINEERING↗

DOE OSTI2022

Gaussian mixture model clustering algorithms for the analysis of high-precision mass measurements

The development of the phase-imaging ion-cyclotron resonance (PI-ICR) technique for use in Penning trap mass spectrometry (PTMS) increased the speed and precision with which PTMS experiments can be carried out. In PI-ICR, data sets of the locations of individual ion hits on a detector are created showing how ions cluster together into spots according to their cyclotron frequency. Ideal data sets would consist of a single, 2D-spherical spot with no other noise, but in practice data sets typically contain multiple spots, non-spherical spots, or significant noise, all of which can make determining the locations of spot centers non-trivial. A method for assigning groups of ions to their respective spots and determining the spot centers is therefore essential for further improving precision and confidence in PI-ICR experiments. Here, we present the class of Gaussian mixture model (GMM) clustering algorithms as an optimal solution. We show that on simulated PI-ICR data, several types of GMM clustering algorithms perform better than other clustering algorithms over a variety of typical scenarios encountered in PI-ICR. The mass spectra of 163Gd, 163 mGd, 162 Tb, and 162 mTb measured using PI-ICR at the Canadian Penning trap mass spectrometer were checked using GMMs, producing results that were in close agreement with the previously published values.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Recent Advances in PyROS: The Pyomo Solver for Two-Stage Nonconvex Robust Optimization

The slides present recent algorithmic and implementation advances of the two-stage robust optimization (RO) solver PyROS, and a benchmarking study which demonstrates the utility of PyROS for two-stage RO problems. The advances include extensions of the scope of PyROS to models with uncertain variable bounds, improvements to the initializations of the subproblems used by the underlying cutting set algorithm, and extensions of the uncertainty set interfaces. The benchmarking study is performed on a library of over 8,500 instances, with variations in the nonlinearities, degree-of-freedom partitioning, uncertainty sets, and polynomial decision rule approximations. Overall, the results highlight the effectiveness of PyROS for obtaining robust solutions to optimization problems with uncertain equality constraints.

Sherman, Jason↗

DOE OSTI2023

Recent Advances in PyROS: The Pyomo Solver for Two-Stage Nonconvex Robust Optimization

Sherman, Jason↗

DOE OSTI2017

An experimental comparison of various methods of nearfield acoustic holography

An experimental comparison of four different methods of nearfield acoustic holography (NAH) is presented in this study for planar acoustic sources. The four NAH methods considered in this study are based on: (1) spatial Fourier transform, (2) equivalent sources model, (3) boundary element methods and (4) statistically optimized NAH. Two dimensional measurements were obtained at different distances in front of a tonal sound source and the NAH methods were used to reconstruct the sound field at the source surface. Reconstructed particle velocity and acoustic pressure fields presented in this study showed that the equivalent sources model based algorithm along with Tikhonov regularization provided the best localization of the sources. Reconstruction errors were found to be smaller for the equivalent sources model based algorithm and the statistically optimized NAH algorithm. Effect of hologram distance on the performance of various algorithms is discussed in detail. The study also compares the computational time required by each algorithm to complete the comparison. Four different regularization parameter choice methods were compared. The L-curve method provided more accurate reconstructions than the generalized cross validation and the Morozov discrepancy principle. Finally, the performance of fixed parameter regularization was comparable to that of the L-curve method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Novel tools for stepping source brachytherapy treatment planning: Enhanced geometrical optimization and interactive inverse planning

Purpose: Dose optimization for stepping source brachytherapy can nowadays be performed using automated inverse algorithms. Although much quicker than graphical optimization, an experienced treatment planner is required for both methods. With automated inverse algorithms, the procedure to achieve the desired dose distribution is often based on trial-and-error. Methods: A new approach for stepping source prostate brachytherapy treatment planning was developed as a quick and user-friendly alternative. This approach consists of the combined use of two novel tools: Enhanced geometrical optimization (EGO) and interactive inverse planning (IIP). EGO is an extended version of the common geometrical optimization method and is applied to create a dose distribution as homogeneous as possible. With the second tool, IIP, this dose distribution is tailored to a specific patient anatomy by interactively changing the highest and lowest dose on the contours. Results: The combined use of EGO–IIP was evaluated on 24 prostate cancer patients, by having an inexperienced user create treatment plans, compliant to clinical dose objectives. This user was able to create dose plans of 24 patients in an average time of 4.4 min/patient. An experienced treatment planner without extensive training in EGO–IIP also created 24 plans. The resulting dose-volume histogram parameters were comparable to the clinical plans and showed high conformance to clinical standards. Conclusions: Even for an inexperienced user, treatment planning with EGO–IIP for stepping source prostate brachytherapy is feasible as an alternative to current optimization algorithms, offering speed, simplicity for the user, and local control of the dose levels.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Unraveling the Planar-Globular Transition in Gold Nanoclusters through Evolutionary Search

Au nanoclusters are of technological relevance for catalysis, photonics, sensors, and of fundamental scientific interest owing to planar to globular structural transformation at an anomalously high number of atoms i.e. in the range 12-14. The nature and causes of this transition remain a mystery. In order to unravel this conundrum, high throughput density functional theory (DFT) calculations, coupled with a global structural optimization scheme based on a modified genetic algorithm (GA) are conducted. Furthermore, more than 20,000 Au 12 , Au 13 , and Au 14 nanoclusters are evaluated. With any DFT functional, globular and planar structures coexist across the size range of interest. Contrary to what was previously believed, the planar-globular transition is gradual at room temperature rather than a sharp transition. The effects of anionicity, s-d band hybridization and long range interactions on the dimensional transition are quantified by using the structures adjacent to minima. Anionicity marginally changes the relative stability of the clusters. The degree of s-d hybridization is varied via changing the Hubbard U value which corroborate that s-d hybridization alone does not stabilize planar structures. van der Waals interactions, on the other hand, stabilize globular structures. Our results elucidate the balance between the different reasons of the dimensional transition in gold nanoclusters.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Memory cell operation based on small Josephson junctions arrays

Here in this article we analyze a cryogenic memory cell circuit based on a small coupled array of Josephson junctions. All the basic memory operations (e.g., write, read, and reset) are implemented on the same circuit and different junctions in the array can in principle be utilized for these operations. The presented memory operation paradigm is fundamentally different from conventional single quantum flux operation logics (SFQ). As an example, we demonstrate memory operation driven by a SFQ pulse employing an inductively coupled array of three Josephson junctions. We have chosen realistic Josephson junction parameters based on state-of-the-art fabrication capabilities and have calculated access times and access energies for basic memory cell operations. We also implemented an optimization procedure based on the simulated annealing algorithm to calculate the optimized and typical values of access times and access energies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Streamlining Ocean Dynamics Modeling with Fourier Neural Operators: A Multiobjective Hyperparameter and Architecture Optimization Approach

Training an effective deep learning model to learn ocean processes involves careful choices of various hyperparameters. We leverage DeepHyper’s advanced search algorithms for multiobjective optimization, streamlining the development of neural networks tailored for ocean modeling. The focus is on optimizing Fourier neural operators (FNOs), a data-driven model capable of simulating complex ocean behaviors. Selecting the correct model and tuning the hyperparameters are challenging tasks, requiring much effort to ensure model accuracy. DeepHyper allows efficient exploration of hyperparameters associated with data preprocessing, FNO architecture-related hyperparameters, and various model training strategies. We aim to obtain an optimal set of hyperparameters leading to the most performant model. Moreover, on top of the commonly used mean squared error for model training, we propose adopting the negative anomaly correlation coefficient as the additional loss term to improve model performance and investigate the potential trade-off between the two terms. The numerical experiments show that the optimal set of hyperparameters enhanced model performance in single timestepping forecasting and greatly exceeded the baseline configuration in the autoregressive rollout for long-horizon forecasting up to 30 days. Utilizing DeepHyper, we demonstrate an approach to enhance the use of FNO in ocean dynamics forecasting, offering a scalable solution with improved precision.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

SITCOMTN-154: Initial studies of photometric redshifts with LSSTComCam from DP1

This technote holds reports based on the first analyses of the Data Preview 1 (DP1) data by the Science Unit for photometric redshifts. Although photometric redshifts are not an official DP1 data product, the "Photo-z Science Unit" generated photo-z estimates for every galaxy in DP1 using the available multi-band imaging on a best-effort basis. This work included developing training and test datasets by matching DP1 data to high-quality reference redshifts obtained with spectroscopy, Grism data, and multi-band photometry. The Science Unit used the RAIL software package to make photometric redshift estimates using eight different algorithms, developed simple scientific performance metrics, used those metrics to explore how the performance of the algorithms varied with configuration changes, derived more optimized configurations of the algorithms and tested the performance of those configurations. This work, the resulting data products and expected data distribution mechanism are all described there.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Lyapunov controlled counterdiabatic quantum optimization

We introduce a quantum algorithm that integrates counterdiabatic (CD) protocols with quantum Lyapunov control (QLC) to address combinatorial optimization problems. This approach offers versatility, allowing implementation as either a digital-analog or purely digital algorithm based on selected control strategies. By examining spin-glass Hamiltonians, we illustrate how the algorithm can explore alternative paths to enhance solution outcomes compared to conventional CD techniques. This method reduces dependence on extensive higher-order CD terms and on classical optimization techniques, making it more suitable for existing quantum computing platforms. The combination of digital compression via CD protocols and the adaptable nature of QLC methods positions this approach as a promising candidate for near-term quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Toward digital design at the exascale: An overview of project ICECap

High performance computing has entered the Exascale Age. Capable of performing over 1018 floating point operations per second, exascale computers, such as El Capitan, the National Nuclear Security Administration's first, have the potential to revolutionize the detailed in-depth study of highly complex science and engineering systems. However, in addition to these kind of whole machine “hero” simulations, exascale systems could also enable new paradigms in digital design by making petascale hero runs routine. Currently, untenable problems in complex system design, optimization, model exploration, and scientific discovery could all become possible. Motivated by the challenge of uncovering the next generation of robust high-yield inertial confinement fusion (ICF) designs, project ICECap (Inertial Confinement on El Capitan) attempts to integrate multiple advances in machine learning (ML), scientific workflows, high performance computing, GPU-acceleration, and numerical optimization to prototype such a future. Built on a general framework, ICECap is exploring how these technologies could broadly accelerate scientific discovery on El Capitan. In addition to our requirements, system-level design, and challenges, we describe some of the key technologies in ICECap, including ML replacements for multiphysics packages, tools for human-machine teaming, and algorithms for multifidelity design optimization under uncertainty. As a test of our prototype pre-El Capitan system, we advance the state-of-the art for ICF hohlraum design by demonstrating the optimization of a 17-parameter National Ignition Facility experiment and show that our ML-assisted workflow makes design choices that are consistent with physics intuition, but in an automated, efficient, and mathematically rigorous fashion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗