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At least 343 records · Page 19

Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyond

In this report we study the nodal properties of many-body eigenstates of stationary Schrödinger equation that affect the accuracy of real-space quantum Monte Carlo calculations. In particular, we introduce weighted nodal domain averages that provide a new probe of nodal surfaces beyond the usual expectations. Particular choices for the weight function reveal, for example, that the difference between two arbitrary fermionic eigenvalues is given by the nodal hypersurface integrals normalized by overlaps with the bosonic ground state of the given Hamiltonian. Noninteracting and fully interacting Be atom with corresponding almost exact and approximate wave functions are used to illustrate several aspects of these concepts. Variational formulations that employ different weights are proposed for prospective improvement of nodes in variational and fixed-node diffusion Monte Carlo calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

GALIC: hybrid multi-qubitwise pauli grouping for quantum computing measurement

Abstract Observable estimation is a core primitive in NISQ-era algorithms targeting quantum chemistry applications. To reduce the state preparation overhead required for accurate estimation, recent works have proposed various simultaneous measurement schemes to lower estimator variance. Two primary grouping schemes have been proposed: full commutativity (FC) and qubit-wise commutativity (QWC), with no compelling means of interpolation. In this work we propose a generalized framework for designing and analyzing context-aware hybrid FC/QWC commutativity relations. We use our framework to propose a noise-and-connectivity aware grouping strategy: Generalized backend-Aware pauLI Commutation (GALIC). We demonstrate how GALIC interpolates between FC and QWC, maintaining estimator accuracy in Hamiltonian estimation while lowering variance by an average of 20% compared to QWC. We also explore the design space of near-term quantum devices using the GALIC framework, specifically comparing device noise levels and connectivity. We find that error suppression has a more than 10 × larger impact on device-aware estimator variance than qubit connectivity with even larger correlation differences in estimator biases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Analysis and Benchmarking of feature reduction for classification under computational constraints

Abstract Machine learning is most often expensive in terms of computational and memory costs due to training with large volumes of data. Current computational limitations of many computing systems motivate us to investigate practical approaches, such as feature selection and reduction, to reduce the time and memory costs while not sacrificing the accuracy of classification algorithms. In this work, we carefully review, analyze, and identify the feature reduction methods that have low costs/overheads in terms of time and memory. Then, we evaluate the identified reduction methods in terms of their impact on the accuracy, precision, time, and memory costs of traditional classification algorithms. Specifically, we focus on the least resource intensive feature reduction methods that are available in Scikit-Learn library. Since our goal is to identify the best performing low-cost reduction methods, we do not consider complex expensive reduction algorithms in this study. In our evaluation, we find that at quadratic-scale feature reduction, the classification algorithms achieve the best trade-off among competitive performance metrics. Results show that the overall training times are reduced 61%, the model sizes are reduced 6×, and accuracy scores increase 25% compared to the baselines on average with quadratic scale reduction.

97 MATHEMATICS AND COMPUTING↗

An accurate and interpretable model for antimicrobial resistance in pathogenic Escherichia coli from livestock and companion animal species

Understanding the microbial genomic contributors to antimicrobial resistance (AMR) is essential for early detection of emerging AMR infections, a pressing global health threat in human and veterinary medicine. Here we used whole genome sequencing and antibiotic susceptibility test data from 980 disease causing Escherichia coli isolated from companion and farm animals to model AMR genotypes and phenotypes for 24 antibiotics. We determined the strength of genotype-to-phenotype relationships for 197 AMR genes with elastic net logistic regression. Model predictors were designed to evaluate different potential modes of AMR genotype translation into resistance phenotypes. Our results show a model that considers the presence of individual AMR genes and total number of AMR genes present from a set of genes known to confer resistance was able to accurately predict isolate resistance on average (mean F 1 score = 98.0%, SD = 2.3%, mean accuracy = 98.2%, SD = 2.7%). However, fitted models sometimes varied for antibiotics in the same class and for the same antibiotic across animal hosts, suggesting heterogeneity in the genetic determinants of AMR resistance. We conclude that an interpretable AMR prediction model can be used to accurately predict resistance phenotypes across multiple host species and reveal testable hypotheses about how the mechanism of resistance may vary across antibiotics within the same class and across animal hosts for the same antibiotic.

Chung, Henri C.↗

Air Blast Mesh Sensitivity and Pressure Mapping Study

Nose cone structural and aerodynamic characteristics are essential for intelligent design of aircraft, spacecraft, and ballistic systems. Finite element analysis can be used to help understand the structural integrity and flight characteristics of different nose cones. A mesh sensitivity study was undertaken for a particular nose cone geometry that was used in tests at LANL facilities in order to confirm the integrity of the meshed geometry. A simple cone that best matched closed-form theoretical solutions was modeled, and received good correlation to the theory. Complexity was then added back to the nose cone. Parameters applied to the simple cone were then implemented in the nose cone geometry giving assurance of accuracy after the geometry was changed. Nose cone results averaged 6.3% error for radial displacement when compared with the theoretical. Hoop stress averaged 6.0% error and meridional stress averaged 5.7% error at the finest mesh level. Meshes showed signs of convergence when compared to all three theoretical solutions. Finally, pressure time-history data from LANL computational fluid dynamics simulations was applied to the surface of the final nose cone geometry. The pressure data was interpolated from pressure gauge locations onto nearby meshed elements, which allowed for FEA software to run simulations on the cone with the pressure data as a loading condition. The pressure mapping resulted in the ability to understand the nose cone’s rigid body motion that in turn can inform design of future nose cones.

42 ENGINEERING↗

Machine Learning Assisted Safety Modeling and Analysis of Advanced Reactors

With the advances in computational power and numerical methods, analysts can now rely on first-principle simulations to predict ultra-fine details in a variety of applications. Advances in machine learning (ML) have produced algorithms that can now learn high-level abstractions via hierarchical models. This project aims to leverage advances in ML techniques and the available high-resolution simulation data to develop a novel modeling and simulation (M\&S) methodology for reactor safety analysis. While application-agnostic ML techniques are available, complex physics constraints need to be incorporated into ML techniques to build ML-based closures for computationally efficient predictive simulations. This project intends to develop a physics-guided data-driven multi-scale methodology for M\&S of advanced reactors. The project focuses on thermal fluid (T/F) phenomena, which play major roles in advanced reactor safety. Specifically, we propose a data-driven coarse-mesh turbulence model based on local flow features for the transient analysis of thermal mixing and stratification in a sodium-cooled fast reactor (SFR). The model has a coarse-mesh setup to ensure computational efficiency, while it is trained by fine-mesh computational fluid dynamics (CFD) data with Reynolds-averaged Navier-Stokes (RANS) turbulence model to ensure accuracy. Three different neural networks are developed and tested for loss-of-flow transients in the hot pool of SFR, i.e. the densely connected convolutional neural network (DCNN), long-short-term-memory network based on proper orthogonal decomposition (POD-LSTM), and the DCNN informed by LSTM (DCNN-LSTM). The performances of these three neural networks are evaluated based on baseline models. The DCNN-LSTM model has been chosen for further hyperparameter optimization. Furthermore, based on a simplified two-dimensional case, uncertainty quantification (UQ) of the developed ML-based closure are investigated with three methods, i.e. Monte Carlo dropout, deep ensemble, and Bayesian neural network. The developed ML-based turbulent viscosity closure relation based on deep ensemble is then integrated into the system analysis module SAM and serves as a term in the conservation equations. Such a SAM-ML based procedure guarantees that the obtained results are consistent with the physical constraints of the thermal-fluid system. The SAM-ML simulation on the same loss-of-flow transient showed comparable accuracy with the CFD simulation but with a much coarser mesh setup. Last but not least, the ML-based closure improvement with the support of higher-fidelity data from large eddy simulation (LES) is discussed. As a first step towards this direction, a baseline LES simulation is performed to obtain comparable data with RANS results. Based on the early results, future investigation on further improving the ML-based closure is discussed. We believe the developed approach that combines scientific machine learning with nuclear system analysis code can benefit the advanced reactor community as more accurate safety analyses will better characterize reactor safety margins and reduce licensing efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Lidar - HilFlowS - LLNL WindCube v2 - EOP - Processed Data

The WindCube v2 is a pulsed LIDAR and uses four beams sent in succession in the four cardinal directions along a 28°scanning cone angle to measure horizontal velocity and wind direction. A fifth beam is sent in the vertical direction to measure vertical velocity. Measurement heights are user-programmed and range from 40 m to 200 m. During HilFlowS, the WindCube v2 was programmed to measure from 40 m to 150 m at 10-m intervals. The data sampling rate was 1 s, wind speed accuracy was 0.1 m/s, and direction accuracy was 1.5° for the instrument. The data were averaged across 10-min. averaging intervals.

17 WIND ENERGY↗

Machine-learning-based, online estimation of ceramic’s microstructure upon the laser spot brightness during laser sintering

The ceramic microstructure strongly influences its properties. During manufacturing, the online monitoring of microstructure is critical to ensure the desired material properties. So far, the microstructure on the relevant scale is usually characterized offline using scanning electron microscopy (SEM), which is time and cost-consuming. In this work, we demonstrate a cost-effective, machine learning (ML)-based approach to simulate the SEM micrographs in real-time from the laser spot brightness. We experimentally observed a strong correlation between the laser spot brightness and the corresponding microstructure at the exact locations. The brightness values obtained from thermal emission images and the corresponding SEM micrographs were used in the training datasets. The ML algorithm was a style-based conditional generative adversarial network (CGAN). After training, the ML model could generate high-fidelity microstructure images within 0.1 seconds based on in-situ captured brightness at the laser sintering spot. We used the average grain sizes as the metric to evaluate the accuracy of the ML-predicted micrographs. Here, the ML-predicted microstructures were in good agreement, with less than 5% in difference from the real SEM images. In conclusion, we demonstrate the cost-effective, online microstructure estimation during laser sintering with a simple setup (a camera, a regular computer, and the ML model).

08 HYDROGEN↗

Requirements for space shuttle scatter radar experiments

The feasibility of carrying out scatter radar experiments on the space shuttle was analyzed. Design criteria considered were the required average transmitter power, frequency resolution, spatial resolution, and statistical accuracy. Experiments analyzed were measurement of the naturally enhanced plasma line and the ion component of the incoherent scatter spectrum, and the plasma line artificially enhanced by an intense HF radio wave. The ion component measurement does not appear feasible, while the other two appear reasonable for short ranges only.

Harker, K. J.↗

Requirements for Space Shuttle incoherent scatter experiments

The feasibility of carrying out incoherent-scatter experiments on the Space Shuttle has been analyzed. Design criteria considered were the required average transmitter power, frequency resolution, spatial resolution, and statistical accuracy. Experiments analyzed were measurement of the naturally enhanced plasma line and the ion component of the incoherent-scatter spectrum, as well as the plasma line artificially enhanced by an intense HF radiowave. The ion-component measurement does not appear feasible, while the other two appear reasonable for short ranges only.

Harker, K. J.↗

Agricultural requirements for precipitation measurements

The requirements for precipitation measurements from space for hydrologic forecasting applications are discussed. The structure of the hydrologic forecasting service of the National Weather Service (NWS) is described, and an attempt is made to estimate the sampling and accuracy requirements for a range of spatial and temporal averaging scales corresponding to various NWS hydrologic applications. Finally, the data base requirements are addressed. The critical point is made that for the data source to be most useful operationally at the NWS River Forecast Centers, the data must be available on-line in a format compatible with computer processing. Several data base systems are illustrated in a scenario for a multi-sensor rainfall analysis system (MSRANS). Actually, MSRANS is the software existing within the various computer environments required to preprocess, process, and analyze rainfall information from multiple sources.

Strommen, N. D.↗

Evaluation of electrolytic tilt sensors for measuring model angle of attack in wind tunnel tests

The results of a laboratory evaluation of electrolytic tilt sensors as potential candidates for measuring model attitude or angle of attack in wind tunnel tests are presented. The performance of eight electrolytic tilt sensors was compared with that of typical servo accelerometers used for angle-of-attack measurements. The areas evaluated included linearity, hysteresis, repeatability, temperature characteristics, roll-on-pitch interaction, sensitivity to lead-wire resistance, step response time, and rectification. Among the sensors being evaluated, the Spectron model RG-37 electrolytic tilt sensors have the highest overall accuracy in terms of linearity, hysteresis, repeatability, temperature sensitivity, and roll sensitivity. A comparison of the sensors with the servo accelerometers revealed that the accuracy of the RG-37 sensors was on the average about one order of magnitude worse. Even though a comparison indicates that the cost of each tilt sensor is about one-third the cost of each servo accelerometer, the sensors are considered unsuitable for angle-of-attack measurements. However, the potential exists for other applications such as wind tunnel wall-attitude measurements where the errors resulting from roll interaction, vibration, and response time are less and sensor temperature can be controlled.

Wong, Douglas T.↗

A Rayleigh-Ritz analysis methodology for cutouts in composite structures

A new Rayleigh-Ritz stress analysis methodology that was developed for composite panels containing cutouts is described. The procedure, which makes use of a general assumed displacement field, accommodates circular and elliptical cutouts in biaxially loaded rectangular composite panels. Symmetric integral padups around the cutout can be included in the analysis. Benchmark results are presented to demonstrate the accuracy of the technique. Strength predictions based on the average stress criterion are generated and compared with experimental data. Finally, the stress analysis methodology is integrated into a design procedure for sizing integral padups around circular cutouts, and a sample problem is solved to illustrate its use.

Russell, Steven G.↗

Differences between recalculated and original Dobson total ozone data from Hradec Kralove, Czechoslovakia, 1962-1990

Backward reevaluation of long-term total ozone measurements from the Solar and Ozone Observatory of Czech Hydrometeorological Institute at Hradec Kralove, Czechoslovakia, was performed for the period 1962-1990. The homogenization was carried out with respect to the calibration level of the World Primary Standard Spectrophotometer No. 83 - WPSS by means of day-by-day recalculations of more than 25,000 individual measurements using the R-N tables reconstructed after international comparisons and regular standard lamp tests of the Dobson spectrophotometer No. 74. The results showed significant differences among the recalculated data and those original ones published in the bulletins Ozone Data for the World. In the period 1962-1979 they reached 10-19 D.U. (3.0-5.5%) for annual averages and even 26 D.U. (7.0%) for monthly averages of total ozone. Such differences exceed several times accuracy of measuring and can significantly influence character of trends of total ozone in Central Europe. Therefore the results from Hradec Kralove support the calls for reevaluation of all historical Dobson total ozone data sets at individual stations of Global Ozone Observing System.

Vanicek, Karel↗

Mg IX emission lines in an active region spectrum obtained with the Solar EUV Rocket Telescope and Spectrograph (SERTS)

Theoretical electron-temperature-sensitive Mg IX emission line ratios are presented for R(sub 1) = I(443.96 A)/I(368.06 A), R(sub 2) = I(439.17 A)/I(368.06 A), R(sub 3) = I(443.37 A)/I(368.06 A), R(sub 4) = I(441.22 A)/I(368.06 A), and R(sub 5) = I(448.28 A)/I(368.06 A). A comparison of these with observational data for a solar active region, obtained during a rocket flight by the Solar EUV Rocket Telescope and Spectrograph (SERTS), reveals excellent agreement between theory and observation for R(sub 1) through R(sub 4), with discrepancies that average only 9%. This provides experimental support for the accuracy of the atomic data adopted in the line ratio calculations, and also resolves discrepancies found previously when the theoretical results were compared with solar data from the S082A instrument on board Skylab. However in the case of R(sub 5), the theoretical and observed ratios differ by almost a factor of 2. This may be due to the measured intensity of the 448.28 A line being seriously affected by instrumental effects, as it lies very close to the long wavelength edge of the SERTS spectral coverage (235.46-448.76 A).

Keenan, F. P.↗

Comparison of simulated cloud cover with satellite obsrvations over the Western United States

Satellite imagery datasets and regional climate model results are intercompared for evaluation of model accuracy in the simulation of cloud cover. Both monthly average individual simulation times are analyzed. To provide a consistent comparison, satellite data are first mapped into the model's geographic projection, grid domain, and resolution. It is found that September 1988 monthly average cloud fraction results from the modeled simulations correspond to observations, in both spatial pattern and magnitude, with bias less than +/- 20% cloud fraction over the entire inland West. Agreement in the pattern of cloud fraction also is evident for monthly average cloud fraction in July, but there is no negative bias of 10%-30% cloud fraction in the model diagnosis of cloud cover. Correlations between the spatial distributions of model-derived and observed cloud fractions are found to exceed 0.80 for certain geographic regions of the West, and these correlations are largest over mountainous areas during summer. Case studies of a series of daily cloud cover demonstrate the ability of the model to simulate the effects of frontal passage on cloud distribution. The ability of the RegCM1 to simulate daily cloud fraction and diurnal cloud evolution is somewhat weak for the summer convective season. It is anticipated that a more recent version of the regional climate model may improve the simulation of summer season cloud cover, through changes in cloud parameterization and improvements in model resolution.

Wetzel, Melanie A.↗

An investigation into the milliarcsecond attitude control errors of Hubble Space Telescope

An analysis of the fine pointing errors of the Hubble Space Telescope (HST), in the range from 1 to 15 milliarcsecs, is reported on. The emphasis is on the study of the performance characteristics of the pointing control system, fine guidance sensors and the optical telescope assembly, which produce relative attitude and astrometric measurement errors. Since the first servicing mission in December 1993, the HST relative short term position stability is of the order of 3 milliarcsecs RMS when averaged over 1 min intervals. At this level of accuracy, longer term systematic attitude errors in this range can have a noticeable impact on the telescope's observations. The various error sources are described, including: internal temperature effects; spacecraft structure temperature effects; calibration procedures, and computational inaccuracies.

Bradley, A. J.↗

Satellite Altimetry for a Global Ocean Observing System

Space-age technologies have made satellite remote sensing a powerful new tool to study the Earth on a global scale. However, the opacity of the ocean to electromagnetic sensing has limited spaceborne measurements to the properties of the surface layer of the ocean (such as sea surface temperature and color). The radar altimetric measurement of the height of the sea surface relative to the geoid, the dynamic topography of the ocean, is a very useful quantity for studying the circulation of the ocean. The ability of measuring dynamic topography from space makes satellite altimetry a uniquely useful remote sensing technique because dynamic topography reflects oceanic processes not only at the surface but at depths as well. A simple analysis shows that a one centimeter tilt in the dynamic topography is associated with a mass transport of 1-7 Sv (1Sv= 1 million tons per second) in the open ocean depending on the vertical distribution of current velocity. Such a magnitude is an appreciable fraction of the transport of the Florida Current (circa 30 Sv), for instance. TOPEX/POSEIDON has demonstrated the capability of measuring the time variation of sea level with accuracy approaching to 2 cm when the data are averaged over boxes with several hundred kilometers on each side. The data set has been used for studying ocean circulation phenomena with a wide range of scales, ranging from fast-changing barotropic variability to seasonal and interannual variability such as El Nino and La Nina. The long record of precise measurement of global sea level has also showed great promise for monitoring the variation of mean sea level, an effective indicator of global climate change. Continuation of satellite altimetry missions with capability matching or better than that of TOPEX/POSEIDON should be included as a key component of a Global Ocean Observing System. NASA and CNES have committed to continuing the measurement of TOPEX/POSEIDON with a series of follow-on missions called Jason. The first of the series, Jason-1, is scheduled for launch in May, 2000. Such a series of missions will provide a key data stream for both research and practical applications and benefit the objectives of global programs such as CLIVAR and GODAE.

Fu, Lee-Lueng↗