Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Data Structures and Algorithms”

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.

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

At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes

Interpreting changes in patient genomes, understanding how viruses evolve and engineering novel protein function all depend on accurately predicting the functional outcomes that arise from amino acid substitutions. To that end, the development of first-generation prediction algorithms was guided by historic experimental datasets. However, these datasets were heavily biased toward substitutions at positions that have not changed much throughout evolution (i.e. conserved). Although newer datasets include substitutions at positions that span a range of evolutionary conservation scores, these data are largely derived from assays that agglomerate multiple aspects of function. To facilitate predictions from the foundational chemical properties of proteins, large substitution databases with biochemical characterizations of function are needed. We report here a database derived from mutational, biochemical, bioinformatic, structural, pathological and computational studies of a highly studied protein family—pyruvate kinase (PYK). A centerpiece of this database is the biochemical characterization—including quantitative evaluation of allosteric regulation—of the changes that accompany substitutions at positions that sample the full conservation range observed in the PYK family. We have used these data to facilitate critical advances in the foundational studies of allosteric regulation and protein evolution and as rigorous benchmarks for testing protein predictions. We trust that the collected dataset will be useful for the broader scientific community in the further development of prediction algorithms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Abstract Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC), and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard/

36 MATERIALS SCIENCE↗
DOE OSTI2021

Vector elastic deconvolution migration with dual wavefield decomposition

Here, we report elastic-wave imaging using multicomponent data can provide more useful subsurface information than acoustic-wave imaging, but it is usually algorithmically challenging. We have developed a vector elastic deconvolution migration method for high-resolution imaging of subsurface structures in isotropic and anisotropic elastic media. Our new method uses a vector deconvolution imaging condition based on dual wavefield decomposition, including an explicit directional wavefield separation using the Hilbert transform and a P/S vector wavefield decomposition using the low-rank decomposition method. Using three elastic models, we numerically determine that our new method produces notably higher resolution and more amplitude-balanced elastic images compared with a crosscorrelation-based vector elastic reverse time migration method.

58 GEOSCIENCES↗
DOE OSTI2024

Learning From User Behavior: A Survey-Assist Algorithm for Longitudinal Mobility Data Collection

GPS-based travel surveys are widely used in mobility studies to gather crucial qualitative data, like purpose, transportation mode and replaced mode. However, survey response still poses a burden to users, especially in long-term mobility studies, leading to response fatigue. We explore a survey-assist strategy to ease this burden by a novel, user-level modeling approach that leverages past responses from each user to predict responses for new trips, without relying on external data sources like GIS data. We investigate three main algorithms for predicting responses: (i) clustering trips and extrapolating responses for similar trips, (ii) using random forest classification, and (iii) clustering that uses a hybrid algorithm to determine spatial structure, which is then fed as input to a classic random forest classifier. The clustering approach can flexibly predict responses for even complex qualitative survey questions; it achieved F-scores of 65%. The random forest pipeline uses architecture that restricts it to predicting three predetermined survey questions: trip purpose, mode, and replaced mode. However, it achieved F-scores of 78%. While the survey-assist approach has been implemented by several proprietary systems, to our knowledge, this is the first exploration in the academic literature. It follows that this is also the first rigorous evaluation of multiple algorithms that can implement the approach. The evaluation uses a large scale, publicly available, longitudinal dataset consisting of ~ 92k trips from 235 users over a period of roughly one and a half years. With this approach, travel surveys can be pre-filled with the predicted responses for each trip, thus streamlining the survey process for users. Combined with an active learning system that requests user input on low-confidence predictions, models can be updated and improved over time to better support the long-term collection of longitudinal qualitative data.

clustering↗
DOE OSTI2022

Substructure in the stellar halo near the Sun: II. Characterisation of independent structures

In an accompanying paper, we present a data-driven method for clustering in ‘integrals of motion’ space and apply it to a large sample of nearby halo stars with 6D phase-space information. The algorithm identified a large number of clusters, many of which could tentatively be merged into larger groups. The goal here is to establish the reality of the clusters and groups through a combined study of their stellar populations (average age, metallicity, and chemical and dynamical properties) to gain more insights into the accretion history of the Milky Way. To this end, we developed a procedure that quantifies the similarity of clusters based on the Kolmogorov–Smirnov test using their metallicity distribution functions, and an isochrone fitting method to determine their average age, which is also used to compare the distribution of stars in the colour–absolute magnitude diagram. Also taking into consideration how the clusters are distributed in integrals of motion space allows us to group clusters into substructures and to compare substructures with one another. We find that the 67 clusters identified by our algorithm can be merged into 12 extended substructures and 8 small clusters that remain as such. The large substructures include the previously known Gaia-Enceladus, Helmi streams, Sequoia, and Thamnos 1 and 2. We identify a few over-densities that can be associated with the hot thick disc and host a small metal-poor population. Especially notable is the largest (by number of member stars) substructure in our sample which, although peaking at the metallicity characteristic of the thick disc, has a very well populated metal-poor component, and dynamics intermediate between the hot thick disc and the halo. We also identify additional debris in the region occupied by Sequoia with clearly distinct kinematics, likely remnants of three different accretion events with progenitors of similar masses. Although only a small subset of the stars in our sample have chemical abundance information, we are able to identify different trends of [Mg/Fe] versus [Fe/H] for the various substructures, confirming our dissection of the nearby halo. We find that at least 20% of the halo near the Sun is associated to substructures. When comparing their global properties, we note that those substructures on retrograde orbits are not only more metal-poor on average but are also older. We provide a table summarising the properties of the substructures, as well as a membership list that can be used for follow-up chemical abundance studies for example.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Characterizing magnetized plasmas with dynamic mode decomposition

Accurate and efficient plasma models are essential to understand and control experimental devices. Existing magnetohydrodynamic or kinetic models are nonlinear and computationally intensive and can be difficult to interpret, while often only approximating the true dynamics. In this work, data-driven techniques recently developed in the field of fluid dynamics are leveraged to develop interpretable reduced-order models of plasmas that strike a balance between accuracy and efficiency. In particular, dynamic mode decomposition (DMD) is used to extract spatio-temporal magnetic coherent structures from the experimental and simulation datasets of the helicity injected torus with steady inductive (HIT-SI) experiment. Three-dimensional magnetic surface probes from the HIT-SI experiment are analyzed, along with companion simulations with synthetic internal magnetic probes. A number of leading variants of the DMD algorithm are compared, including the sparsity-promoting and optimized DMD. Optimized DMD results in the highest overall prediction accuracy, while sparsity-promoting DMD yields physically interpretable models that avoid overfitting. These DMD algorithms uncover several coherent magnetic modes that provide new physical insights into the inner plasma structure. These modes were subsequently used to discover a previously unobserved three-dimensional structure in the simulation, rotating at the second injector harmonic. Finally, using data from probes at experimentally accessible locations, DMD identifies a resistive kink mode, a ubiquitous instability seen in magnetized plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1990

How well can gravity be recovered using Topex and GPS data?

When Topex is launched in mid-1992 it will carry a high quality GPS receiver which will operate in concert with a worldwide network of precision GPS ground receivers. The data from these receivers can be used to recover new information about the earth's gravity field at longer wavelengths. Software and algorithms have been developed which will allow this gravity field information to be recovered with much greater efficiency than with traditional techniques. The basis for these algorithms is the gravity bin formulation and related filtering techniques that exploit the repeat orbit of Topex and the sparse matrix structure of the problem. This new software has been used to evaluate the expected improvement in the gravity field using multiple ten-day arcs of GPS data from Topex.

Bertiger, Willy↗
DOE OSTI2020

Clustering Analysis of Commercial Vehicles Using Automatically Extracted Features from Time Series Data

Standard of practice approaches to time series cluster analysis involve careful feature engineering, often utilizing expert input to tune and select features by hand. In many cases, expert input may not be readily available, or there may not yet exist a community consensus on the ideal features for a given application. This paper compares the results of several cluster analysis methods, using both hand selected features and those extracted automatically, when applied to large geospatial time series telematics data from commercial trucking fleets. The impacts of feature selection, dimensionality reduction, and choice of clustering algorithm on the quality of clustering results are explored. Results from this analysis confirm prior results that domain agnostic features are competitive with the hand engineered features with respect to clustering quality metrics. These results also provide new insight into the most successful strategies for identifying structure in large unstructured vehicle telematics data, and suggest that time series clustering using automatic feature extraction can be an effective approach to extract structure from large scale geospatial time series data in cases when hand selected features are not available.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Serial crystallography with multi-stage merging of thousands of images

KAMO and BLEND provide particularly effective tools to automatically manage the merging of large numbers of data sets from serial crystallography. The requirement for manual intervention in the process can be reduced by extending BLEND to support additional clustering options such as the use of more accurate cell distance metrics and the use of reflection-intensity correlation coefficients to infer `distances' among sets of reflections. This increases the sensitivity to differences in unit-cell parameters and allows clustering to assemble nearly complete data sets on the basis of intensity or amplitude differences. If the data sets are already sufficiently complete to permit it, one applies KAMO once and clusters the data using intensities only. When starting from incomplete data sets, one applies KAMO twice, first using unit-cell parameters. In this step, either the simple cell vector distance of the original BLEND or the more sensitive NCDist is used. This step tends to find clusters of sufficient size such that, when merged, each cluster is sufficiently complete to allow reflection intensities or amplitudes to be compared. One then uses KAMO again using the correlation between reflections with a common hkl to merge clusters in a way that is sensitive to structural differences that may not have perturbed the unit-cell parameters sufficiently to make meaningful clusters. Many groups have developed effective clustering algorithms that use a measurable physical parameter from each diffraction still or wedge to cluster the data into categories which then can be merged, one hopes, to yield the electron density from a single protein form. Since these physical parameters are often largely independent of one another, it should be possible to greatly improve the efficacy of data-clustering software by using a multi-stage partitioning strategy. Here, one possible approach to multi-stage data clustering is demonstrated. The strategy is to use unit-cell clustering until the merged data are sufficiently complete and then to use intensity-based clustering. Using this strategy, it is demonstrated that it is possible to accurately cluster data sets from crystals that have subtle differences.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Physics-embedded inverse analysis with algorithmic differentiation for the earth’s subsurface

Abstract Inverse analysis has been utilized to understand unknown underground geological properties by matching the observational data with simulators. To overcome the underconstrained nature of inverse problems and achieve good performance, an approach is presented with embedded physics and a technique known as algorithmic differentiation. We use a physics-embedded generative model, which takes statistically simple parameters as input and outputs subsurface properties (e.g., permeability or P-wave velocity), that embeds physical knowledge of the subsurface properties into inverse analysis and improves its performance. We tested the application of this approach on four geologic problems: two heterogeneous hydraulic conductivity fields, a hydraulic fracture network, and a seismic inversion for P-wave velocity. This physics-embedded inverse analysis approach consistently characterizes these geological problems accurately. Furthermore, the excellent performance in matching the observational data demonstrates the reliability of the proposed method. Moreover, the application of algorithmic differentiation makes this an easy and fast approach to inverse analysis when dealing with complicated geological structures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The Pixel Anomaly Detection Tool : a user-friendly GUI for classifying detector frames using machine-learning approaches

Data collection at X-ray free electron lasers has particular experimental challenges, such as continuous sample delivery or the use of novel ultrafast high-dynamic-range gain-switching X-ray detectors. This can result in a multitude of data artefacts, which can be detrimental to accurately determining structure-factor amplitudes for serial crystallography or single-particle imaging experiments. Here, a new data-classification tool is reported that offers a variety of machine-learning algorithms to sort data trained either on manual data sorting by the user or by profile fitting the intensity distribution on the detector based on the experiment. This is integrated into an easy-to-use graphical user interface, specifically designed to support the detectors, file formats and software available at most X-ray free electron laser facilities. The highly modular design makes the tool easily expandable to comply with other X-ray sources and detectors, and the supervised learning approach enables even the novice user to sort data containing unwanted artefacts or perform routine data-analysis tasks such as hit finding during an experiment, without needing to write code.

47 OTHER INSTRUMENTATION↗
NASA NTRS1988

Finite element Euler computations in three dimensions

A two-step explicit FEM solution algorithm for the three-dimensional compressible Euler and Navier-Stokes equations based on unstructured triangular and tetrahedral grids is described and demonstrated. The method represents an extension and refinement of the algorithms presented by Loehner et al. (1984 and 1985), Peraire et al. (1987), and Morgan et al. (1987). The formulation and numerical implementation are outlined; the mesh generation, data structures, and adaptive remeshing are explained; and results for a two-dimensional airfoil, a three-dimensional engine air intake, a B747 in landing configuration, and a generic fighter aircraft are presented in extensive graphics and discussed in detail.

Peraire, Jaime↗
NASA NTRS1989

Maximum likelihood estimation for distributed parameter models of flexible spacecraft

A distributed-parameter model of the NASA Solar Array Flight Experiment spacecraft structure is constructed on the basis of measurement data and analyzed to generate a priori estimates of modal frequencies and mode shapes. A Newton-Raphson maximum-likelihood algorithm is applied to determine the unknown parameters, using a truncated model for the estimation and the full model for the computation of the higher modes. Numerical results are presented in a series of graphs and briefly discussed, and the significant improvement in computation speed obtained by parallel implementation of the method on a supercomputer is noted.

Taylor, L. W., Jr.↗
NASA NTRS2001

Extrapolation of the dna fragment-size distribution after high-dose irradiation to predict effects at low doses

The patterns of DSBs induced in the genome are different for sparsely and densely ionizing radiations: In the former case, the patterns are well described by a random-breakage model; in the latter, a more sophisticated tool is needed. We used a Monte Carlo algorithm with a random-walk geometry of chromatin, and a track structure defined by the radial distribution of energy deposition from an incident ion, to fit the PFGE data for fragment-size distribution after high-dose irradiation. These fits determined the unknown parameters of the model, enabling the extrapolation of data for high-dose irradiation to the low doses that are relevant for NASA space radiation research. The randomly-located-clusters formalism was used to speed the simulations. It was shown that only one adjustable parameter, Q, the track efficiency parameter, was necessary to predict DNA fragment sizes for wide ranges of doses. This parameter was determined for a variety of radiations and LETs and was used to predict the DSB patterns at the HPRT locus of the human X chromosome after low-dose irradiation. It was found that high-LET radiation would be more likely than low-LET radiation to induce additional DSBs within the HPRT gene if this gene already contained one DSB.

NASA Discipline Radiation Health↗
NASA NTRS2014

Benchmarking a Soil Moisture Data Assimilation System for Agricultural Drought Monitoring

Despite considerable interest in the application of land surface data assimilation systems (LDAS) for agricultural drought applications, relatively little is known about the large-scale performance of such systems and, thus, the optimal methodological approach for implementing them. To address this need, this paper evaluates an LDAS for agricultural drought monitoring by benchmarking individual components of the system (i.e., a satellite soil moisture retrieval algorithm, a soil water balance model and a sequential data assimilation filter) against a series of linear models which perform the same function (i.e., have the same basic inputoutput structure) as the full system component. Benchmarking is based on the calculation of the lagged rank cross-correlation between the normalized difference vegetation index (NDVI) and soil moisture estimates acquired for various components of the system. Lagged soil moistureNDVI correlations obtained using individual LDAS components versus their linear analogs reveal the degree to which non-linearities andor complexities contained within each component actually contribute to the performance of the LDAS system as a whole. Here, a particular system based on surface soil moisture retrievals from the Land Parameter Retrieval Model (LPRM), a two-layer Palmer soil water balance model and an Ensemble Kalman filter (EnKF) is benchmarked. Results suggest significant room for improvement in each component of the system.

soil moisture↗
DOE OSTI2021

Antiferromagnetic character of the quantum phase transition in the Hubbard model on the honeycomb lattice

In this work we provide a unified, comprehensive treatment of all operators that contribute to the antiferromagnetic, ferromagnetic, and charge-density-wave structure factors and order parameters of the hexagonal Hubbard Model. We use the Hybrid Monte Carlo algorithm to perform a systematic, carefully controlled analysis in the temporal Trotter error and of the thermodynamic limit. We expect our findings to improve the consistency of Monte Carlo determinations of critical exponents. We perform a data collapse analysis and determine the critical exponent β = 0.898 (37) for the semimetal-Mott insulator transition in the hexagonal Hubbard Model. Our methods are applicable to a wide range of lattice theories of strongly correlated electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

An Accelerated Clip Algorithm for Unstructured Meshes: A Batch-Driven Approach

The clip technique is a popular method for visualizing complex structures and phenomena within 3D unstructured meshes. Meshes can be clipped by specifying a scalar isovalue to produce an output unstructured mesh with its external surface as the isovalue. Similar to isocontouring, the clipping process relies on scalar data associated with the mesh points, including scalar data generated by implicit functions such as planes, boxes, and spheres, which facilitates the visualization of results interior to the grid. In this paper, we introduce a novel batch-driven parallel algorithm based on a sequential clip algorithm designed for high-quality results in partial volume extraction. Our algorithm comprises five passes, each progressively processing data to generate the resulting clipped unstructured mesh. The novelty lies in the use of fixed-size batches of points and cells, which enable rapid workload trimming and parallel processing, leading to a significantly improved memory footprint and run-time performance compared to the original version. On a 32-core CPU, the proposed batch-driven parallel algorithm demonstrates a run-time speed-up of up to 32.6x and a memory footprint reduction of up to 4.37x compared to the existing sequential algorithm. The software is currently available under an open-source license in the VTK visualization system.

Tsalikis, Spiros↗
NASA NTRS1999

Work on Planetary Atmospheres and Planetary Atmosphere Probes

A summary final report of work accomplished is presented. Work was performed in the following areas: (1) Galileo Probe science analysis, (2) Galileo probe Atmosphere Structure Instrument, (3) Mars Pathfinder Atmosphere Structure/Meteorology instrument, (4) Mars Pathfinder data analysis, (5) Science Definition for future Mars missions, (6) Viking Lander data analysis, (7) winds in Mars atmosphere Venus atmospheric dynamics, (8) Pioneer Venus Probe data analysis, (9) Pioneer Venus anomaly analysis, (10) Discovery Venus Probe Titan probe instrument design, and (11) laboratory studies of Titan probe impact phenomena. The work has resulted in more than 10 articles published in archive journals, 2 encyclopedia articles, and many working papers. This final report is organized around the four planets on which there was activity, Jupiter, Mars, Venus, and Titan, with a closing section on Miscellaneous Activities. A major objective was to complete the fabrication, test, and evaluation of the atmosphere structure experiment on the Galileo probe, and to receive, analyze and interpret data received from the spacecraft. The instrument was launched on April 14, 1989. Calibration data were taken for all experiment sensors. The data were analyzed, fitted with algorithms, and summarized in a calibration report for use in analyzing and interpreting data returned from Jupiter's atmosphere. The sensors included were the primary science pressure, temperature and acceleration sensors, and the supporting engineering temperature sensors. Computer programs were written to decode the Experiment Data Record and convert the digital numbers to physical quantities, i.e., temperatures, pressures, and accelerations. The project office agreed to obtain telemetry of checkout data from the probe. Work to extend programs written for use on the Pioneer Venus project included: (1) massive heat shield ablation leading to important mass loss during entry; and (2) rapid planet rotation, which introduced terms of motion not needed on Venus. When the Galileo Probe encountered Jupiter, analysis and interpretation of data commenced. The early contributions of the experiment were to define (1) the basic structure of the deep atmosphere, (2) the stability of the atmosphere, (3) the upper atmospheric profiles of density, pressure, and temperature. The next major task in the Galileo Probe project was to refine, verify and extend the analysis of the data. It was the verified, and corrected data, which indicated a dry abiabatic atmosphere within measurement accuracy. Temperature in the thermosphere was measured at 900 K. Participation in the Mars atmospheric research included: (1) work as a team member of the Mars Atmosphere Working Group, (2) contribution to the Mars Exobiology Instrument workshop, (3) asssistance in planning the Mars global network and (4) assitance in planning the Soviet-French Mars mission in 1994. This included a return to the Viking Lander parachute data to refine and improve the definition of winds between 1.5 and 4 kilometer altitude at the two entry sites. The variability of the structure of Mars atmosphere was addressed, which is known to vary with season, latitude, hemisphere and dust loading of the atmosphere. This led to work on the Pathfinder project. The probe had a deployable meteorology mast that had three temperature sensors, and a wind sensor at the tip of the mast. Work on the Titan atmospheric probe was also accomplished. This included developing an experiment proposal to the European Space Agency (ESA), which was not selected. However, as an advisor in the design and preparation of the selected experiment the researcher interacted with scientist on the Huygens Probe Atmosphere Structure Experiment. The researcher also participated in the planning for the Venus Chemical Probe. The science objectives of the probe were to resolve unanswered questions concerning the minor species chemistry of Venus' atmosphere that control cloud formation, greenhouse effectiveness, and the thermal structure. The researcher also reviewed problems with the Pioneer Venus Probe, that caused anomalies which occurred on the Probes at and below 12.5 km level of the Venus' atmosphere. He convened and participated in a workshop that concluded the most likely hardware cause was insulation failure in the electrical harness outside the Probes' pressure vessels. It was discovered that the shrink tubing material failed at 600K. This failure could explain the anomalies experienced by the probes. The descent data of the Pioneer probes, and the Soviet Vega Lander was analyzed to evaluate the presence of small scale gravity waves in and below the Venus cloud layer.

Lester, Peter↗