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At least 217 records · Page 12

Randomized Algorithms for Symmetric Nonnegative Matrix Factorization

Symmetric Nonnegative Matrix Factorization (SymNMF) is a technique in data analysis and machine learning that approximates a matrix with a product of a nonnegative, low-rank matrix and it transpose. To design faster and more scalable algorithms for SymNMF we develop two randomized algorithms for its computation. The first method uses randomized matrix sketching to compute an initial low-rank approximation to the input matrix and proceeds to uses this as a low-rank input to rapidly compute a SymNMF. The second methods uses randomized leverage score sampling to approximately solve constrained least squares problems. Many successful methods for SymNMF rely on (approximately) solving sequences of constrained least squares problems. Here, we prove theoretically that leverage score sampling can approximately solve constrained least squares problems to e-accuracy. Finally we demonstrate both methods work in practice by applying them to graph clustering tasks on large real world data sets. These experiments show that our methods approximately maintain solution quality and achieve significant speed ups for both large dense and large sparse problems.

97 MATHEMATICS AND COMPUTING↗

Magnetic moment and lifetime measurements of Coulomb-excited states in Cd 106

The Cd isotopes are well studied, but experimental data for the rare isotopes are sparse. At energies above the Coulomb barrier, higher states become accessible. Remeasure and supplement existing lifetimes and magnetic moments of low-lying states in 106 Cd. Methods: In an inverse kinematics reaction, a 106 Cd beam impinging on a 12 C target was used to Coulomb excite the projectiles. The high recoil velocities provide a unique opportunity to measure g factors with the transient-field technique and to determine lifetimes from lineshapes by using the Doppler-shift-attenuation method. Large-scale shell-model calculations were carried out for 106 Cd. As a result, the g factors of the 2 + 1 and 4 + 1 states in 106 Cd were measured to be g(2 + 1 ) = +0.398(22) and g(4 + 1 ) = +0.23(5). A lineshape analysis yielded lifetimes in disagreement with published values. The new results are τ( 106 Cd; 2 + 1 ) = 7.0(3) ps and τ( 106 Cd; 4 + 1 ) = 2.5(2) ps. The mean life τ( 106 Cd; 2 + 2 ) = 0.28(2) ps was determined from the fully-Doppler-shifted γ line. Mean lives of τ( 106 Cd; 4 + 3 ) = 1.1(1) ps and τ( 106 Cd; 3 – 1 ) = 0.16(1) ps were determined for the first time. In conclusion, the newly measured g(4 + 1 ) of 106 Cd is found to be only 59% of the g(2 + 1 ). This difference cannot be explained by either shell-model or collective-model calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Sparse tensor spherical harmonics approximation in radiative transfer

The stationary monochromatic radiative transfer equation is a partial differential transport equation stated on a five-dimensional phase space. To obtain a well-posed problem, boundary conditions have to be prescribed on the inflow part of the domain boundary. We solve the equation with a multi-level Galerkin FEM in physical space and a spectral discretization with harmonics in solid angle and show that the benefits of the concept of sparse tensor products, known from the context of sparse grids, can also be leveraged in combination with a spectral discretization. Our method allows us to include high spectral orders without incurring the 'curse of dimension' of a five-dimensional computational domain. Neglecting boundary conditions, we find analytically that for smooth solutions, the convergence rate of the full tensor product method is retained in our method up to a logarithmic factor, while the number of degrees of freedom grows essentially only as fast as for the purely spatial problem. For the case with boundary conditions, we propose a splitting of the physical function space and a conforming tensorization. Numerical experiments in two physical and one angular dimension show evidence for the theoretical convergence rates to hold in the latter case as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

BiGlobal Secondary Instabilities of Roughness-Induced Transient Growth

Roughness-induced transient disturbances distort laminar boundary layers and can lead to premature transition if the roughness is of sufficient height and shape. If transition does occur, it does so through a high-frequency "secondary" instability of the roughness wake. A BiGlobal secondaryinstability code has been developed to solve the stability problem downstream of roughness. The code implements multiple solvers for incompressible/compressible, inviscid/viscous, and temporal/spatial stability. High-order finite differences, sparse matrix linear algebra, LU decomposition, and Arnoldi iterations are used to solve the resulting generalized eigenvalue problem. The code has been used to evaluate the stability properties of experimental roughness-induced transient growth on a flat-plate at low-speed and a slightly blunted cone at M∞= 6. The resulting mode shapes, growth rates, and spatial N-factors show excellent agreement with experimental data. The viscous mode shapes show the best agreement with the experimental disturbance profiles. Yet, execution time can be reduced by an order-of-magnitude by using the inviscid solvers with only modest differences in growth rates.

BiGlobal↗

Fast mix table construction for material discretization

An effective hybrid Monte Carlo-deterministic implementation typically requires the approximation of a continuous geometry description with a discretized piecewise-constant material field. The inherent geometry discretization error can be reduced somewhat by using material mixing, where multiple materials inside a discrete mesh voxel are homogenized. Material mixing requires the construction of a 'mix table,' which stores the volume fractions in every mixture so that multiple voxels with similar compositions can reference the same mixture. Mix table construction is a potentially expensive serial operation for large problems with many materials and voxels. We formulate an efficient algorithm to construct a sparse mix table in O(number of voxels x log number of mixtures) time. The new algorithm is implemented in ADVANTG and used to discretize continuous geometries onto a structured Cartesian grid. When applied to an end-of-life MCNP model of the High Flux Isotope Reactor with 270 distinct materials, the new method improves the material mixing time by a factor of 100 compared to a naive mix table implementation. (authors)

97 MATHEMATICS AND COMPUTING↗

Dense nanoimprinted silicon nanowire arrays with passivated axial p-i-n junctions for photovoltaic applications

We report on the fabrication and photovoltaic characteristics of vertical arrays of silicon axial p-i-n junction nanowire (NW) solar cells grown by vapor-liquid-solid (VLS) epitaxy. NW surface passivation with silicon dioxide shell is shown to enhance carrier recombination time, open-circuit voltage (V{sub OC}), short-circuit current density (J{sub SC}), and fill factor (FF). The photovoltaic performance of passivated individual NW and NW arrays was compared under 532 nm laser illumination with power density of ∼10 W/cm{sup 2}. Higher values of V{sub OC} and FF in the NW arrays are explained by enhanced light trapping. In order to verify the effect of NW density on light absorption and hence on the photovoltaic performance of NW arrays, dense Si NW arrays were fabricated using nanoimprint lithography to periodically arrange the gold seed particles prior to epitaxial growth. Compared to sparse NW arrays fabricated using VLS growth from randomly distributed gold seeds, the nanoimprinted NW array solar cells show a greatly increased peak external quantum efficiency of ∼8% and internal quantum efficiency of ∼90% in the visible spectral range. Three-dimensional finite-difference time-domain simulations of Si NW periodic arrays with varying pitch (P) confirm the importance of high NW density. Specifically, due to diffractive scattering and light trapping, absorption efficiency close to 100% in the 400–650 nm spectral range is calculated for a Si NW array with P = 250 nm, significantly outperforming a blanket Si film of the same thickness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Source Characterization of Underground Explosions from Combined Regional Moment Tensor and First-Motion Analysis

Here in this study, we investigate the 14 September 1988 U.S.–Soviet Joint Verification Experiment nuclear test at the Semipalatinsk test site in eastern Kazakhstan and two nuclear explosions conducted less than 10 years later at the Chinese Lop Nor test site. These events were very sparsely recorded by stations located within 1600 km, and in each case only three or four stations were available in the regional distance range. We have utilized a regional distance seismic waveform method fitting long-period, complete, three-component waveforms jointly with first-motion observations from regional stations and teleseismic arrays. The combination of long-period waveforms and first-motion observations provides a unique discrimination of these sparsely recorded events in the context of the Hudson et al. (1989) source-type diagram. We demonstrate through a series of jackknife tests and sensitivity analyses that the source type of the explosions is well constrained. One event, a 1996 Lop Nor shaft explosion, displays large Love waves and possibly reversed Rayleigh waves at one station, indicative of a large F-factor. We show the combination of long-period waveforms and P-wave first motions are able to discriminate this event as explosion-like and distinct from earthquakes and collapses. We further demonstrate the behavior of network sensitivity solutions for models of tectonic release and spall-based tensile damage over a range of F-factors and K-factors.

58 GEOSCIENCES↗

MPI-FAUN: An MPI-Based Framework for Alternating-Updating Nonnegative Matrix Factorization

Non-negative matrix factorization (NMF) is the problem of determining two non-negative low rank factors W and H, for the given input matrix A, such that A≈WH. NMF is a useful tool for many applications in different domains such as topic modeling in text mining, background separation in video analysis, and community detection in social networks. Despite its popularity in the data mining community, there is a lack of efficient parallel algorithms to solve the problem for big data sets. The main contribution of this work is a new, high-performance parallel computational framework for a broad class of NMF algorithms that iteratively solves alternating non-negative least squares (NLS) subproblems for W and H. It maintains the data and factor matrices in memory (distributed across processors), uses MPI for interprocessor communication, and, in the dense case, provably minimizes communication costs (under mild assumptions). The framework is flexible and able to leverage a variety of NMF and NLS algorithms, including Multiplicative Update, Hierarchical Alternating Least Squares, and Block Principal Pivoting. Our implementation allows us to benchmark and compare different algorithms on massive dense and sparse data matrices of size that spans from few hundreds of millions to billions. We demonstrate the scalability of our algorithm and compare it with baseline implementations, showing significant performance improvements. The code and the datasets used for conducting the experiments are available online.

2D↗

Fast Mix Table Construction for Material Discretization

An effective hybrid Monte Carlo--deterministic implementation typically requires the approximation of a continuous geometry description with a discretized piecewise-constant material field. The inherent geometry discretization error can be reduced somewhat by using material mixing, where multiple materials inside a discrete mesh voxel are homogenized. Material mixing requires the construction of a ``mix table,'' which stores the volume fractions in every mixture so that multiple voxels with similar compositions can reference the same mixture. Mix table construction is a potentially expensive serial operation for large problems with many materials and voxels. We formulate an efficient algorithm to construct a sparse mix table in $O(\text{number of voxels}\times \log \text{number of mixtures})$ time. The new algorithm is implemented in ADVANTG and used to discretize continuous geometries onto a structured Cartesian grid. When applied to an end-of-life MCNP model of the High Flux Isotope Reactor with 270 distinct materials, the new method improves the material mixing time by a factor of 100 compared to a naive mix table implementation.

Johnson, Seth R↗

Three-dimensional fracture continuum characterization aided by surface time-domain electromagnetics and hydrogeophysical joint inversion—proof-of-concept

Efficient and safe production of hydraulically fractured reservoirs benefits from the prediction of their geometrical attributes. Geophysical methods have the potential to provide data that are sensitive to fracture geometries, alleviating the typically sparse nature of in situ reservoir observations. Moreover, surface-based methods can be logistically and economically attractive since they avoid operational interference with the injection well infrastructure. Here, we investigate the potential of the surface-based time-domain electromagnetic (EM) method. EM methods can play an important role owing to their sensitivity to injection-induced fluid property changes. Two other advantageous factors are the EM signal-enhancing effect of vertical steel-cased wells and the fact that injected proppants can be enhanced to produce a stronger electrical conductivity contrast with the reservoir’s connate fluid. Nevertheless, an optimal fracture characterization will no doubt require the integration of EM and reservoir injection and production data. We hence carry out our investigations within a hydrogeophysical parameter estimation framework where EM data and injection flow rates are combined in a fully coupled way. Given the interdisciplinary nature of coupled hydrogeophysical inverse modeling, we dedicate one section to laying out key aspects in a didactic manner.

58 GEOSCIENCES↗

Structural and Stratigraphic Controls on Methane Hydrate occurrence and distribution: Gulf of Mexico, Walker Ridge 313 and Green Canyon 955: Final Report

The goal of this project was to determine structural and stratigraphic controls on hydrate occurrence and distribution in Green Canyon (GC) 955 and Walker Ridge (WR) 313 blocks using seismic and well data. Gas hydrate was discovered in these blocks in coarse- and fine-grained sediments during the 2009 Joint Industrial project (JIP) Leg 11 drilling expedition. Although the immediate interest of the exploration community is exclusively hydrate which is present in coarse–grained sediments, factors that control hydrate and free gas distribution in the two blocks and whether coarse and fine-grained hydrate-bearing units are related in any manner, formed the core of this research. The project spanned from 10/01/2012 to 07/31/2016. In the project, in both the leased blocks, the interval spanning the gas hydrate stability zone (GHSZ) was characterized using a joint analysis of sparse Ocean Bottom Seismic (OBS) and dense, surface–towed multichannel seismic (MCS) data. The project team had the luxury of calibrating their results with two well logs. Advance processing methods such as depth migration and full-waveform inversion (FWI) were used for seismic data analysis. Hydrate quantification was achieved through interpretation of the FWI velocity field using appropriate rock physics models at both blocks. The seismic modeling/inversion methodology (common to both GC955 and WR313 blocks) was as follows. First, the MCS data were depth migrated using a P-wave velocity (VP) model constructed using inversion of reflection arrival times of a few (four in both cases) key horizons carefully picked in the OBS data to farthest possible offsets. Then, the resolution of the traveltime VP model was improved to wavelength scale by inverting OBS gathers up to the highest frequency possible (21.75 Hz for GC955 and 17.5 for WR313) using FWI. Finally, the hydrate saturation (or the volume fraction) was estimated at the well location assuming one of the other hydrate morphology (filling the primary or the secondary porosity) was extrapolated out from the wells using the FWI VP as a guide. General outcomes were as follows. First and foremost, an imaging methodology using sparse seismic data, which is easily replicable at other sites with similar datasets, has been demonstrated. The end product of this methodology at both the leased blocks is quantitative estimates of hydrate distribution. Second, at both locations there is strong evidence that the base of the GHSZ, which does not appear as a clear Bottom Simulating Reflection (BSR), manifests in the VP perturbations created by FWI, suggesting that FWI is sensitive to subtle compositional changes in shallow sediments and establishes it as a valuable tool for investigations of hydrate-bearing basins. Third, through joint interpretation of the depth migrated image and the FWI VP model, how structure and stratigraphy jointly determine hydrate and free gas distribution in both blocks could be clearly visualized. The joint interpretation also suggests that the coarse and fine grained hydrate-bearing sediments at both leased are connected. Site specific results, in addition to general results, are as follows. At GC955 the overlying fine-grained hydrate-bearing unit could have been sourced from the underlying hydrate coarse-grained channel-levee complex through a chimney feature. The channel-levee system at GC955 is compartmentalized by faults, of which only a few may be impermeable. Although compartmentalized, the channel-levee system in the GC955 as a whole might be in communication except selected zones. At WR313 the overlying fine-grained fracture-filled hydrate unit appears to be sourced from below the GHSZ. The reason that only a particular fine-grained unit has hydrate, despite having lower porosity that the bounding units, could be the presence of secondary porosity (such as those formed from clay dewatering under compaction). In conclusion, the project was a pioneering effort in in joint analysis of OBS and MCS datasets for advancing the knowledge about a hydrate and free–gas system dynamics using advanced processing methods such as FWI and depth migration. Results obtained in this project can greatly advance the tools and techniques used for delineating specific hydrate prospects. Results obtained in this project can also be seamlessly incorporated into other DOE funded project on modeling the potential productivity and commercial viability of hydrate from sand-dominated reservoirs. The OBS and MCS data in this project were acquired in 2012 (after the JIP II drilling) by the USGS and therefore the results are a posteriori. Nonetheless, the seismic inversion workflow established through this project can be used to generate various what-if quantification scenarios even in absence of logs and serve as a valuable tool for guiding drilling operations. Results from this project can augment other DOE sponsored projects on determining the commercial viability of methane production from the Gulf of Mexico.

03 NATURAL GAS↗

Weak-form inference for hybrid dynamical systems in ecology

Species subject to predation and environmental threats commonly exhibit variable periods of population boom and bust over long timescales. Understanding and predicting such behaviour, especially given the inherent heterogeneity and stochasticity of exogenous driving factors over short timescales, is an ongoing challenge. A modelling paradigm gaining popularity in the ecological sciences for such multi-scale effects is to couple short-term continuous dynamics to long-term discrete updates. We develop a data-driven method utilizing weak-form equation learning to extract such hybrid governing equations for population dynamics and to estimate the requisite parameters using sparse intermittent measurements of the discrete and continuous variables. The method produces a set of short-term continuous dynamical system equations parametrized by long-term variables, and long-term discrete equations parametrized by short-term variables, allowing direct assessment of interdependencies between the two timescales. We demonstrate the utility of the method on a variety of ecological scenarios and provide extensive tests using models previously derived for epizootics experienced by the North American spongy moth ( Lymantria dispar dispar ).

54 ENVIRONMENTAL SCIENCES↗

Bit-GraphBLAS: Bit-Level Optimizations of Matrix-Centric Graph Processing on GPU

In the graph data structure like adjacency matrix, the connectivity of two nodes can be sufficiently represented using only 1 bit, but they are generally treated as 32-bit full-precision in state-of-the-art graph frameworks to adopt common sparse format such as CSR. Meanwhile, bit-level parallelism has recently be explored to have high-performance potential and low storage requirement on GPUs with dense bit-tiles. To fill the gap, our solution is a hierarchical storage format that contains the bit-indexing base and dense bit-tile units. Inherently, the granularity of the bit-tile is an essential factor in achieving both storage compression and GPU parallelism. How to find a sweet spot that trades off between avoiding sparsity and exploiting is comprehensively researched in this work. In the experiment, we evaluate the proposed storage format and algorithms on modern generation GPUs, including Pascal and Volta, to figure out critical software co-designs in conjunction with existing hardware-specific optimization.

Chen, Jou-An↗

Adaptive Sparse-Grid Stochastic Collocation Uncertainty Quantification Convergence for Multigroup Diffusion

Advanced methods in uncertainty quantification for numerical models in computational physics continue to gain acceptance in nuclear modeling. Previously, the efficiency of sparse-grid stochastic collocation in comparison with Monte Carlo for uncertainty quantification through convergence studies was demonstrated. An adaptive method for anisotropic sparse grid collocation and its convergence compared to previous efforts is considered. The physical system in consideration is a two-dimensional quarter-core reactor, consisting of 5 materials distributed in 121 regions. The two-group neutron diffusion criticality approximation is solved. Vacuum boundaries are applied on the top and right, and reflecting boundaries on the bottom and left. The material cross sections, neutron multiplication factors, and diffusion coefficients are potential sources of uncertainty. Uniformly-distributed uncertainty within 5% of the reference values is introduced for material properties. The distribution of the uncertain parameters make up the uncertainty space Γ included in R{sup N}, where N is the number of uncertain parameters. The input parameter uncertainties are independently distributed. As expected, the convergence of Monte Carlo on the benchmark as a function of computational solves is nearly linear and lethargic compared to the other methods. The static isotropic index set, in which each input dimension is treated with equal importance, converges much more efficiently than Monte Carlo, but lacks the benefit of emphasizing some dimensions over others. The anisotropic case is most efficient, where first-order sensitivity information was used to determine anisotropic weights for polynomials to use in the polynomial chaos expansion. Interestingly, the adaptive algorithm converges slightly less efficiently than the anisotropic case, while still performing better than the isotropic case. Because the adaptive case has to determine the importance of each input dimension, it occasionally predicts inaccurately and wastes computation solves compared to the more ideal anisotropic case. However, in circumstances when an ideal anisotropy is not understood a priori, the adaptive algorithm may be optimally efficient in representing the original model. Given the potential loss of efficiency when using a poorly-chosen anisotropic weighting, the adaptive algorithm may be an effective choice for initial uncertainty quantification in problems with a low-dimensionality input space. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Novel CHI3L1 ‐Associated Angiogenic Phenotypes Define Glioma Microenvironments: Insights From Multi‐Omics Integration

ABSTRACT The CHI3L1 signaling pathway significantly influences glioma angiogenesis, but its role in the tumor microenvironment (TME) remains elusive. We propose a novelCHI3L1‐associated vascular phenotype classification for glioma through integrative analyses of multiple datasets with bulk and single‐cell transcriptome, genomics, digital pathology, and clinical data. We investigated the biological characteristics, genomic alterations, therapeutic vulnerabilities, and immune profiles within these phenotypes through a comprehensive multi‐omics approach. We constructed the vascular‐related risk (VR) score based onCHI3L1‐associated vascular signatures (CAVS) identified by machine learning algorithms. Utilizing unsupervised consensus clustering, gliomas were stratified into three distinct vascular phenotypes: Cluster A, marked by high vascularization and stromal activation with a relatively low levels of tumor‐infiltrating lymphocytes (TILs); Cluster B, characterized by moderate vascularization and stromal activity, coupled with a high density of TILs; and Cluster C, defined by low vascularization and sparse immune cell infiltration. We observed that the CAVS effectively indicated glioma‐associated angiogenesis and immune suppression by single‐cell RNA‐seq analysis. Moreover, the high‐VR‐score group exhibited enhanced angiogenic activity, reduced immune response, resistance to immunotherapy, and poorer clinical outcomes. The VR score independently predicted glioma prognosis and, combined with a nomogram, provided a robust clinical decision‐making tool. Potential drug prediction based on transcription factors for high‐risk patients was also performed. Our study reveals thatCHI3L1‐associated vascular phenotypes shape distinct immune landscapes in gliomas, offering insights for optimizing therapeutic strategies to improve patient outcomes.

Oncology↗

Grazing Incidence Wide-Angle X-ray Scattering of Water Adsorption in Polyamide Barrier Layers of Reverse Osmosis Membranes

To understand the relationship between the intermolecular structure of aromatic polyamide (PA) scaffold and the water molecules in the barrier layers of reverse osmosis (RO) membranes, a grazing incidence wide-angle X-ray scattering (GIWAXS) study was carried out on freestanding PA thin films at varying relative humidity (RH) conditions. The scattering results were analyzed by an interference scattering model, containing a phase factor between a PA chain and an adsorbed water molecule. This model yielded good fits to the GIWAXS profiles where the water adsorption was found to vary linearly with RH. Atomistic molecular dynamics (MD) simulations were also performed to complement the experimental study. Furthermore, the simulations revealed that a rapid condensation layer initially formed on the PA film surface, followed by the slow water molecule diffusion inside the PA membrane. Sparse adsorbed water, isolated in subnanopores of the PA film adjacent to the polar atoms, even in very low quantities, modifies the X-ray scattering. Atomistic simulations at the microscopic scale provide partial support for several X-ray scattering findings.

36 MATERIALS SCIENCE↗

Analytically differentiable metrics for phase stability

Here, in this work, a long-established but sparsely documented method of obtaining semi-analytic derivatives of thermodynamic properties with respect to equilibrium conditions is briefly reviewed and rigorously derived. This procedure is then leveraged to construct general forms of derivatives of the residual driving force, a metric for measuring phase stability used in CALPHAD model optimization, with respect to overall system and individual phase compositions. Applied examples – calculating heat capacity in the Al-Fe system, thermodynamic factors in the Nb-V-W system, and residual driving force derivatives in the Ni-Ti system – demonstrate the versatility, accuracy, and extensibility of this method. Using the developed method, residual driving force gradients can be applied directly in CALPHAD model optimizers, as well as in materials design frameworks, to identify regions of phase stability with an efficient, gradient-based approach.

36 MATERIALS SCIENCE↗

Use of limited data to construct Bayesian networks for probabilistic risk assessment.

Probabilistic Risk Assessment (PRA) is a fundamental part of safety/quality assurance for nuclear power and nuclear weapons. Traditional PRA very effectively models complex hardware system risks using binary probabilistic models. However, traditional PRA models are not flexible enough to accommodate non-binary soft-causal factors, such as digital instrumentation&control, passive components, aging, common cause failure, and human errors. Bayesian Networks offer the opportunity to incorporate these risks into the PRA framework. This report describes the results of an early career LDRD project titled %E2%80%9CUse of Limited Data to Construct Bayesian Networks for Probabilistic Risk Assessment%E2%80%9D. The goal of the work was to establish the capability to develop Bayesian Networks from sparse data, and to demonstrate this capability by producing a data-informed Bayesian Network for use in Human Reliability Analysis (HRA) as part of nuclear power plant Probabilistic Risk Assessment (PRA). This report summarizes the research goal and major products of the research.

Groth, Katrina M.↗