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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Application of Quantum Computing to Biochemical Systems: A Look to the Future

Chemistry is considered as one of the more promising applications to science of near-term quantum computing. Recent work in transitioning classical algorithms to a quantum computer has led to great strides in improving quantum algorithms and illustrating their quantum advantage. Because of the limitations of near-term quantum computers, the most effective strategies split the work over classical and quantum computers. There is a proven set of methods in computational chemistry and materials physics that has used this same idea of splitting a complex physical system into parts that are treated at different levels of theory to obtain solutions for the complete physical system for which a brute force solution with a single method is not feasible. These methods are variously known as embedding, multi-scale, and fragment techniques and methods. We review these methods and then propose the embedding approach as a method for describing complex biochemical systems, with the parts not only treated with different levels of theory, but computed with hybrid classical and quantum algorithms. Such strategies are critical if one wants to expand the focus to biochemical molecules that contain active regions that cannot be properly explained with traditional algorithms on classical computers. While we do not solve this problem here, we provide an overview of where the field is going to enable such problems to be tackled in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Entity Resolution at Large Scale: Benchmarking and Algorithmics

We seek scalable benchmarks for entity resolution problems. Solutions to these problems range from trivial approaches such as string sorting to sophisticated methods such as statistical relational learning. The theoretical and practical complexity of these approaches varies widely, so one of the primary purposes of a benchmark will be to quantify the trade-off between solution quality and runtime. We are motivated by the ubiquitous nature of entity resolution as a fundamental problem faced by any organization that ingests large amounts of noisy text data. A benchmark is typically a rigid specification that provides an objective measure usable for ranking implementations of an algorithm. For example the Top500 and HPCG500 bench- marks rank supercomputers based on their performance of dense and sparse linear algebra problems (respectively). These two benchmarks require participants to report FLOPS counts attainable on various machines. Our purpose is slightly different. Whereas the supercomputing benchmarks mentioned above hold algorithms constant and aim to rank machines, we are primarily interested in ranking algorithms. As mentioned above, entity resolution problems can be approached in completely different ways. We believe that users of our benchmarks must decide what sort of procedure to run before comparing implementations and architectures. Eventually, we also wish to provide a mechanism for ranking machines while holding algorithmic approach constant . Our primary contributions are parallel algorithms for computing solution quality mea- sures per entity. We find in some real datasets that many entities are quite easy to resolve while others are difficult, with a heavy skew toward the former case. Therefore, measures such as global confusion matrices, F measures, etc. do not meet our benchmarking needs. We design methods for computing solution quality at the granularity of a single entity in order to know when proposed solutions do well in difficult situations (perhaps justifying extra computational), or struggling in easy situations. We report on progress toward a viable benchmark for comparing entity resolution algo- rithms. Our work is incomplete, but we have designed and prototyped several algorithms to help evalute the solution quality of competing approaches to these problems. We envision a benchmark in which the objective measure is a ratio of solution quality to runtime.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1982

An automated approach to the design of decision tree classifiers

An automated technique is presented for designing effective decision tree classifiers predicated only on a priori class statistics. The procedure relies on linear feature extractions and Bayes table look-up decision rules. Associated error matrices are computed and utilized to provide an optimal design of the decision tree at each so-called 'node'. A by-product of this procedure is a simple algorithm for computing the global probability of correct classification assuming the statistical independence of the decision rules. Attention is given to a more precise definition of decision tree classification, the mathematical details on the technique for automated decision tree design, and an example of a simple application of the procedure using class statistics acquired from an actual Landsat scene.

Argentiero, P.↗
NASA NTRS2008

Parallel Implementation of the Recursive Approximation of an Unsupervised Hierarchical Segmentation Algorithm

The hierarchical image segmentation algorithm (referred to as HSEG) is a hybrid of hierarchical step-wise optimization (HSWO) and constrained spectral clustering that produces a hierarchical set of image segmentations. HSWO is an iterative approach to region grooving segmentation in which the optimal image segmentation is found at N(sub R) regions, given a segmentation at N(sub R+1) regions. HSEG's addition of constrained spectral clustering makes it a computationally intensive algorithm, for all but, the smallest of images. To counteract this, a computationally efficient recursive approximation of HSEG (called RHSEG) has been devised. Further improvements in processing speed are obtained through a parallel implementation of RHSEG. This chapter describes this parallel implementation and demonstrates its computational efficiency on a Landsat Thematic Mapper test scene.

Tilton, James C.↗
NASA NTRS1985

Improving the Effectiveness of Integral Property Calculation in a CSG Solid Modeling System by Exploiting Predictability

Integral property calculation is an important application for solid modeling systems. Algorithms for computing integral properties for various solid representation schemes are fairly well known. It is important to deigners and users of solid modeling systems to understand the behavior of such algorithms. Specifically the trade-off between execution time and accuracy is critical to effective use of integral property calculation. The average behavior of two algorithms for Constructive Solid Geometry (CSG) representations is investigated. Experimental results from the PADL-2 solid modeling system show that coarse decompositions can be used to predict execution time and error estimates for finer decompositions. Exploiting this predictability allow effective use of the algorithms in a solid modeling system.

Clark, A. L.↗
NASA NTRS1993

Generating local addresses and communication sets for data-parallel programs

Generating local addresses and communication sets is an important issue in distributed-memory implementations of data-parallel languages such as High Performance Fortran. We show that for an array A affinely aligned to a template that is distributed across p processors with a cyclic(k) distribution, and a computation involving the regular section A, the local memory access sequence for any processor is characterized by a finite state machine of at most k states. We present fast algorithms for computing the essential information about these state machines, and extend the framework to handle multidimensional arrays. We also show how to generate communication sets using the state machine approach. Performance results show that this solution requires very little runtime overhead and acceptable preprocessing time.

Chatterjee, Siddhartha↗
NASA NTRS2002

Spacecraft Angular State Estimation After Sensor Failure

This work describes two algorithms for computing the angular rate and attitude in case of a gyro failure in a spacecraft (SC) with a special mission profile. The source of the problem is presented, two algorithms are suggested, an observability study is carried out, and the efficiency of the algorithms is demonstrated.

Bauer, Frank↗
DOE OSTI2018

Histogram-free multicanonical Monte Carlo sampling to calculate the density of states

Here, we report a new multicanonical Monte Carlo algorithm to obtain the density of states for physical systems with continuous state variables in statistical mechanics. Our algorithm is able to obtain a closed-form expression for the density of states expressed in a chosen basis set, instead of a numerical array of finite resolution as in previous variants of this class of MC methods such as the multicanonical sampling and Wang–Landau sampling. This is enabled by storing the visited states directly and avoiding the explicit collection of a histogram. This practice also has the advantage of avoiding undesirable artificial errors caused by the discretization and binning of continuous state variables. Our results show that this scheme is capable of obtaining converged results with a much reduced number of Monte Carlo steps, leading to a significant speedup over existing algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Performance evaluation of automated data-driven feature extraction and selection methods for practical and scalable building energy consumption prediction models

Here, this study quantifies the impact of automated feature engineering methods (feature extraction and selection) on the quality and accuracy of machine learning models that predict building energy consumption. The case study compares model performance for three main scenarios: baseline (no feature extraction and selection), feature extraction only, and feature extraction combined with feature selection (filter and/or wrapper methods) for fully trained machine learning models for 200 metered/sub-metered energy measurements across 118 real buildings. For consistency, the same machine learning model architecture (a black box deep learning neural network with probabilistic forecast output) was used for all scenarios. Based on results, all feature engineering methods provided noticeable prediction accuracy improvements (e.g., 29%-68% median prediction improvement) compared to baseline scenarios. However, in this application, feature selection methods provide little practical value due to their limited performance gains and high computational cost. Smarter algorithm development supported by better computational environments will be needed before feature selection methods can reliably and efficiently improve predictive model performance.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1975

A new image enhancement algorithm with applications to forestry stand mapping

The theory and applications are presented of a new image enhancement algorithm which refines computer classification maps of multispectral data. The refinement eliminates connected sets smaller than a prespecified size and merges them to the surrounding area. Conventional practices in forestry timber stand mapping requires small geographic areas to be absorbed by surrounding large areas to form homogeneous stands. This homogeneity is often incompatible with the statistical formulation of homogeneity. Elements within a timber stand which should be labeled as one feature often correspond to more than one class mapped by existing computer classification techniques. The new algorithm is designed to postprocess classification maps to result in more usable timber stand maps. The new image enhancement technique is compared with an accepted neighbor-checking postprocessing technique, demonstrating the superiority of the new technique for forestry stand mapping.

Kan, E. P.↗
NASA NTRS1988

The 2nd Symposium on the Frontiers of Massively Parallel Computations

Programming languages, computer graphics, neural networks, massively parallel computers, SIMD architecture, algorithms, digital terrain models, sort computation, simulation of charged particle transport on the massively parallel processor and image processing are among the topics discussed.

Mills, Ronnie↗
NASA NTRS2004

Error and Symmetry Analysis of Misner's Algorithm for Spherical Harmonic Decomposition on a Cubic Grid

In an earlier paper, Misner (2004, Class. Quant. Grav., 21, S243) presented a novel algorithm for computing the spherical harmonic components of data represented on a cubic grid. I extend Misner s original analysis by making detailed error estimates of the numerical errors accrued by the algorithm, by using symmetry arguments to suggest a more efficient implementation scheme, and by explaining how the algorithm can be applied efficiently on data with explicit reflection symmetries.

Fiske, David R.↗
NASA NTRS2008

Geometric Modeling of Inclusions as Ellipsoids

Nonmetallic inclusions in gas turbine disk alloys can have a significant detrimental impact on fatigue life. Because large inclusions that lead to anomalously low lives occur infrequently, probabilistic approaches can be utilized to avoid the excessively conservative assumption of lifing to a large inclusion in a high stress location. A prerequisite to modeling the impact of inclusions on the fatigue life distribution is a characterization of the inclusion occurrence rate and size distribution. To help facilitate this process, a geometric simulation of the inclusions was devised. To make the simulation problem tractable, the irregularly sized and shaped inclusions were modeled as arbitrarily oriented, three independent dimensioned, ellipsoids. Random orientation of the ellipsoid is accomplished through a series of three orthogonal rotations of axes. In this report, a set of mathematical models for the following parameters are described: the intercepted area of a randomly sectioned ellipsoid, the dimensions and orientation of the intercepted ellipse, the area of a randomly oriented sectioned ellipse, the depth and width of a randomly oriented sectioned ellipse, and the projected area of a randomly oriented ellipsoid. These parameters are necessary to determine an inclusion s potential to develop a propagating fatigue crack. Without these mathematical models, computationally expensive search algorithms would be required to compute these parameters.

Bonacuse, Peter J.↗
NASA NTRS2009

Interface Generation and Compositional Verification in JavaPathfinder

We present a novel algorithm for interface generation of software components. Given a component, our algorithm uses learning techniques to compute a permissive interface representing legal usage of the component. Unlike our previous work, this algorithm does not require knowledge about the component s environment. Furthermore, in contrast to other related approaches, our algorithm computes permissive interfaces even in the presence of non-determinism in the component. Our algorithm is implemented in the JavaPathfinder model checking framework for UML statechart components. We have also added support for automated assume-guarantee style compositional verification in JavaPathfinder, using component interfaces. We report on the application of the presented approach to the generation of interfaces for flight software components.

Giannakopoulou, Dimitra↗
NASA NTRS2006

Modified Recursive Hierarchical Segmentation of Data

An algorithm and a computer program that implements the algorithm that performs recursive hierarchical segmentation (RHSEG) of data have been developed. While the current implementation is for two-dimensional data having spatial characteristics (e.g., image, spectral, or spectral-image data), the generalized algorithm also applies to three-dimensional or higher dimensional data and also to data with no spatial characteristics. The algorithm and software are modified versions of a prior RHSEG algorithm and software, the outputs of which often contain processing-window artifacts including, for example, spurious segmentation-image regions along the boundaries of processing-window edges.

Tilton, James C.↗
NASA NTRS2010

A Simplified Model for Detonation Based Pressure-Gain Combustors

A time-dependent model is presented which simulates the essential physics of a detonative or otherwise constant volume, pressure-gain combustor for gas turbine applications. The model utilizes simple, global thermodynamic relations to determine an assumed instantaneous and uniform post-combustion state in one of many envisioned tubes comprising the device. A simple, second order, non-upwinding computational fluid dynamic algorithm is then used to compute the (continuous) flowfield properties during the blowdown and refill stages of the periodic cycle which each tube undergoes. The exhausted flow is averaged to provide mixed total pressure and enthalpy which may be used as a cycle performance metric for benefits analysis. The simplicity of the model allows for nearly instantaneous results when implemented on a personal computer. The results compare favorably with higher resolution numerical codes which are more difficult to configure, and more time consuming to operate.

Paxson, Daniel E.↗
DOE OSTI2024

Scalable Circuits for Preparing Ground States on Digital Quantum Computers: The Schwinger Model Vacuum on 100 Qubits

The vacuum of the lattice Schwinger model is prepared on up to 100 qubits of IBM’s Eagle-processor quantum computers. A new algorithm to prepare the ground state of a gapped translationally invariant system on a quantum computer is presented, which we call “scalable circuits ADAPT-VQE” (SC-ADAPT-VQE). This algorithm uses the exponential decay of correlations between distant regions of the ground state, together with ADAPT-VQE, to construct quantum circuits for state preparation that can be scaled to arbitrarily large systems. These scalable circuits can be determined with use of classical computers, avoiding the challenging task of optimizing parameterized circuits on a quantum computer. SC-ADAPT-VQE is applied to the Schwinger model, and is shown to be systematically improvable, with an accuracy that converges exponentially with circuit depth. Both the structure of the circuits and the deviations of prepared wave functions are found to become independent of the number of spatial sites, L . This allows a controlled extrapolation of the circuits, determined with use of small or modest-sized systems, to arbitrarily large L . The circuits for the Schwinger model are determined on lattices up to L = 14 (28 qubits) with the Qiskit classical simulator, and are subsequently scaled up to prepare the L = 50 (100 qubits) vacuum on IBM’s 127-superconducting-qubit quantum computers ibm_brisbane and ibm_cusco. After introduction of an improved error-mitigation technique, which we call “operator decoherence renormalization”, the chiral condensate and charge-charge correlators obtained from the quantum computers are found to be in good agreement with classical matrix product state simulations. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗