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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 19 records

Converting tabular data into images for deep learning with convolutional neural networks

Abstract Convolutional neural networks (CNNs) have been successfully used in many applications where important information about data is embedded in the order of features, such as speech and imaging. However, most tabular data do not assume a spatial relationship between features, and thus are unsuitable for modeling using CNNs. To meet this challenge, we develop a novel algorithm, image generator for tabular data (IGTD), to transform tabular data into images by assigning features to pixel positions so that similar features are close to each other in the image. The algorithm searches for an optimized assignment by minimizing the difference between the ranking of distances between features and the ranking of distances between their assigned pixels in the image. We apply IGTD to transform gene expression profiles of cancer cell lines (CCLs) and molecular descriptors of drugs into their respective image representations. Compared with existing transformation methods, IGTD generates compact image representations with better preservation of feature neighborhood structure. Evaluated on benchmark drug screening datasets, CNNs trained on IGTD image representations of CCLs and drugs exhibit a better performance of predicting anti-cancer drug response than both CNNs trained on alternative image representations and prediction models trained on the original tabular data.

59 BASIC BIOLOGICAL SCIENCES↗

Private Tabular Survey Data Products through Synthetic Microdata Generation

We propose two synthetic microdata approaches to generate private tabular survey data products for public release. We adapt a pseudo posterior mechanism that downweights by-record likelihood contributions with weights ∈[0,1] based on their identification disclosure risks to producing tabular products for survey data. Our method applied to an observed survey database achieves an asymptotic global probabilistic differential privacy guarantee. Our two approaches synthesize the observed sample distribution of the outcome and survey weights, jointly, such that both quantities together possess a privacy guarantee. The privacy-protected outcome and survey weights are used to construct tabular cell estimates (where the cell inclusion indicators are treated as known and public) and associated standard errors to correct for survey sampling bias. Through a real data application to the Survey of Doctorate Recipients public use file and simulation studies motivated by the application, we demonstrate that our two microdata synthesis approaches to construct tabular products provide superior utility preservation as compared to the additive noise approach of the Laplace Mechanism. Moreover, our approaches allow the release of microdata to the public, enabling additional analyses at no extra privacy cost.

Mathematical Methods In Social Sciences↗

ATAT: Astronomical Transformer for time series and Tabular data

Context. The advent of next-generation survey instruments, such as theVera C. RubinObservatory and its Legacy Survey of Space and Time (LSST), is opening a window for new research in time-domain astronomy. The Extended LSST Astronomical Time-Series Classification Challenge (ELAsTiCC) was created to test the capacity of brokers to deal with a simulated LSST stream. Aims. Our aim is to develop a next-generation model for the classification of variable astronomical objects. We describe ATAT, the Astronomical Transformer for time series And Tabular data, a classification model conceived by the ALeRCE alert broker to classify light curves from next-generation alert streams. ATAT was tested in production during the first round of the ELAsTiCC campaigns. Methods. ATAT consists of two transformer models that encode light curves and features using novel time modulation and quantile feature tokenizer mechanisms, respectively. ATAT was trained on different combinations of light curves, metadata, and features calculated over the light curves. We compare ATAT against the current ALeRCE classifier, a balanced hierarchical random forest (BHRF) trained on human-engineered features derived from light curves and metadata. Results. When trained on light curves and metadata, ATAT achieves a macro F1 score of 82.9 ± 0.4 in 20 classes, outperforming the BHRF model trained on 429 features, which achieves a macro F1 score of 79.4 ± 0.1. Conclusions. The use of transformer multimodal architectures, combining light curves and tabular data, opens new possibilities for classifying alerts from a new generation of large etendue telescopes, such as theVera C. RubinObservatory, in real-world brokering scenarios.

Astronomy & Astrophysics↗

rmap: An R package to plot and compare tabular data on customizable maps across scenarios and time

`rmap` is an R package that allows users to easily plot tabular data (CSV or R data frames) on maps without any Geographic Information Systems (GIS) knowledge. Maps produced by `rmap` are `ggplot` objects and thus capitalize on the flexibility and advancements of the `ggplot2` package and all elements of each map are thus fully customizable. Additionally `rmap` automatically detects and produces comparison maps if the data has multiple scenarios or time periods as well as animations for time series data. Advanced users can load their own shapefiles if desired. `rmap` comes with a range of pre-built color palettes but users can also provide any `R` color palette or create their own as needed. Four different legend types are available to highlight different kinds of data distributions. The input spatial data can be both gridded or polygon data. `rmap` is desgined in particular for comparing spatial data across scenarios and time periods and comes preloaded with standard country, state, and basin maps as well as custom maps compatible with the Global Change Analysis Model (GCAM) spatial boundaries. `rmap` has a growing number of users and its products have been used in multiple multisector dynamics publications as well as a required dependency in other R packages such as `rfasst` and `metis`. `rmap's` automatic processing of tabular data using pre-built map selection, difference map calculations, faceting, and animations offers unique functionality which makes it a powerful and yet simple tool for users looking to explore multi-sector, multi-scenario data across space and time.

58 GEOSCIENCES↗

Memory-efficient emulation of physical tabular data using quadtree decomposition

Computationally expensive functions are sometimes replaced in simulations with an emulator that approx-imates the true function (e.g., equations of state, wavelength-dependent opacity, or composition-dependent materials properties). For functions that have a constrained domain of interest, this can be done by discretizing the domain and performing a local interpolation on the tabulated function values of each local domain. For these so-called tabular data methods, the method of discretizing the domain and mapping the input space to each subdomain can drastically influence the memory and computational costs of the emulator. This is especially true for functions that vary drastically in different regions. We present a method for domain discretization and mapping that utilizes quadtrees, which results in significant reductions in the size of the emulator with minimal increases to computational costs or loss of global accuracy. We apply our method to the electron-positron Helmholtz free energy equation of state and show over an order of magnitude reduction in memory costs for reasonable levels of numerical accuracy.

97 MATHEMATICS AND COMPUTING↗

Meteoric 10Be Flux Calibration Data for the East River Watershed, Colorado, USA

This data package contains tabular and geospatial data used to quantify and model meteoric beryllium-10 fluxes in the East River watershed, Colorado, USA. The tabular component includes calibration-site data from five glacial moraine sites and includes environmental variables used to evaluate spatial controls on meteoric 10Be delivery, including elevation, mean annual precipitation (MAP), mean snow depth, and mean snow water equivalent (SWE). These site-level data were used to compare observed fluxes with environmental gradients across the watershed and to evaluate the effects of erosion correction on flux estimates. The package also includes supporting slope and curvature values used to assess topographic inputs to the erosion analysis. A second component of the data package contains updated manuscript tables and regression outputs used to summarize the relationships between meteoric 10Be flux and environmental predictors. These tables include meteoric 10Be sample information and AMS results, site-level environmental values, site-level meteoric 10Be inventory and flux values, watershed-averaged predicted fluxes, soil bulk density measurements, fine-fraction values, soil pH measurements, and regression statistics including slope, intercept, coefficient of determination, and p-value. The regression products include both standard linear regressions and regressions in which the intercept is constrained to pass through zero, and they support the analyses presented in the companion manuscript. Together, these tabular files provide the numerical basis for the manuscript tables and the regression-based interpretation of meteoric 10Be flux variability in a snow-dominated mountain watershed. The geospatial component of the package consists of GeoTIFF raster files used to generate the map products presented in Figures 2 and 6 of the companion manuscript. These rasters represent watershed-scale spatial layers for environmental variables and regression-based predictions of meteoric 10Be flux. This dataset contains comma-separated values files (.csv), Microsoft Excel files (.xlsx), GeoTIFF raster files (.tif), and upporting metadata files, including CSV data dictionaries and readme text files (.csv, .txt). The tabular files can be opened with standard spreadsheet software, and the raster files can be viewed and analyzed in GIS software such as ArcGIS Pro or QGIS. Together, these files document the numerical and spatial datasets used to calibrate and predict meteoric 10Be delivery in the East River watershed.

East River↗

Measurement of the sound velocity and Grüneisen parameter of polystyrene at inertial confinement fusion conditions

The principal Hugoniot, sound velocity, and Grüneisen parameter of polystyrene were measured at conditions relevant to shocks in inertial confinement fusion implosions, from 100 to 1000 GPa. The sound velocity is in good agreement with quantum molecular dynamics calculations and all tabular equation of state models at pressures below 200 GPa. Above 200 GPa, the experimental results agree with two of the examined tables, but do not agree with the most recent table developed for design of ICF experiments. The Grüneisen parameter increases with density below ~3.1 g/cm 3 and approaches the asymptotic value for an ideal gas after complete dissociation. This behavior is in good agreement with quantum molecular dynamics results and previous work but is not represented by any of the tabular models. Finally, the discrepancy between tabular models and experimental measurement of the sound velocity and Grüneisen parameter is sufficient to impact simulations of ICF experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Improving Predictive Capability in REHEDS Simulations with Fast, Accurate, and Consistent Non-Equilibrium Material Properties

Predictive design of REHEDS experiments with radiation-hydrodynamic simulations requires knowledge of material properties (e.g. equations of state (EOS), transport coefficients, and radiation physics). Interpreting experimental results requires accurate models of diagnostic observables (e.g. detailed emission, absorption, and scattering spectra). In conditions of Local Thermodynamic Equilibrium (LTE), these material properties and observables can be pre-computed with relatively high accuracy and subsequently tabulated on simple temperature-density grids for fast look-up by simulations. When radiation and electron temperatures fall out of equilibrium, however, non-LTE effects can profoundly change material properties and diagnostic signatures. Accurately and efficiently incorporating these non-LTE effects has been a longstanding challenge for simulations. At present, most simulations include non-LTE effects by invoking highly simplified inline models. These inline non-LTE models are both much slower than table look-up and significantly less accurate than the detailed models used to populate LTE tables and diagnose experimental data through post-processing or inversion. Because inline non-LTE models are slow, designers avoid them whenever possible, which leads to known inaccuracies from using tabular LTE. Because inline models are simple, they are inconsistent with tabular data from detailed models, leading to ill-known inaccuracies, and they cannot generate detailed synthetic diagnostics suitable for direct comparisons with experimental data. This project addresses the challenge of generating and utilizing efficient, accurate, and consistent non-equilibrium material data along three complementary but relatively independent research lines. First, we have developed a relatively fast and accurate non-LTE average-atom model based on density functional theory (DFT) that provides a complete set of EOS, transport, and radiative data, and have rigorously tested it against more sophisticated first-principles multi-atom DFT models, including time-dependent DFT. Next, we have developed a tabular scheme and interpolation methods that compactly capture non-LTE effects for use in simulations and have implemented these tables in the GORGON magneto-hydrodynamic (MHD) code. Finally, we have developed post-processing tools that use detailed tabulated non-LTE data to directly predict experimental observables from simulation output.

36 MATERIALS SCIENCE↗

Conditional distribution estimation of building characteristics with diffusion models for urban energy modeling

Understanding current energy consumption behavior in communities is critical for informing future energy use decisions and enabling efficient energy management. Urban energy models, which are used to simulate these energy use patterns, require large datasets with detailed building characteristics for accurate outcomes. However, such detailed characteristics at the individual building level are often unknown and costly to acquire, or unavailable. Through this work, we propose using a generative modeling approach to generate realistic building attributes to fill in the data gaps and finally provide complete characteristics as inputs to energy models. Our model learns complex, building-level patterns from training on a large-scale residential building stock model containing 2.2 million buildings. We employ a tabular diffusion-based framework that is designed to handle heterogeneous (discrete and continuous) features in tabular building data, such as occupancy, floor area, heating, cooling, and other equipment details. We develop a capability for conditional diffusion, enabling the imputation of missing building characteristics conditioned on known attributes. We conduct a comprehensive validation of our conditional diffusion model, firstly by comparing the generated conditional distributions against the underlying data distribution, and secondly, by performing a case study for a Baltimore residential region, showing the practical utility of our approach. Our work is one of the first to demonstrate the potential of generative modeling to accelerate building energy modeling workflows.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Shock compression of poly(methyl methacrylate) PMMA in the 1000 GPa regime: Z machine experiments

Hydrocarbon polymers are used in a wide variety of practical applications. In the field of dynamic compression at extreme pressures, these polymers are used at several high energy density (HED) experimental facilities. One of the most common polymers is poly(methyl methacrylate) or PMMA, also called Plexiglass® or Lucite®. Here, we present high-fidelity, hundreds of GPa range experimental shock compression data measured on Sandia’s Z machine. We extend the principal shock Hugoniot for PMMA to more than threefold compression up to 650 GPa and re-shock Hugoniot states up to 1020 GPa in an off-Hugoniot regime, where experimental data are even sparser. These data can be used to put additional constraints on tabular equation of state (EOS) models. The present results provide clear evidence for the need to re-examine the existing tabular EOS models for PMMA above ~120 GPa as well as perhaps revisit EOSs of similar hydrocarbon polymers commonly used in HED experiments investigating dynamic compression, hydrodynamics, or inertial confinement fusion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Isotropic seismic radiation from rock damage and dilatancy

SUMMARY We present semi-analytical and numerical results on isotropic radiation expected to be generated by seismic sources with damaged dilatant materials that sustain during failure an overall shear deformation. The results are derived for inclusions with different stiffness components, including those responsible for shear-volumetric coupling in dilatant material, and different geometries, in a surrounding elastic solid. The obtained relations indicate that the isotropic seismic potency and seismic moment components are proportional to the shear potency components multiplied by the aspect ratio between the thickness and length of the source zone. For a typical rupture zone with a thin tabular geometry, the expected small aspect ratio explains the general seismological observations of small isotropic radiation. However, isotropic radiation induced by dynamic dilation for short and thick sources is more pronounced and may reach for spherical sources sustaining shear deformation 18 per cent of the shear components. Sources that include also tensile components and explosions can produce larger isotropic radiation. The results provide rigorous relations that can be used to estimate different source properties in numerical simulations, experiments and field studies.

Geochemistry & Geophysics↗

Equation of state of boron carbide B 4 ⁢C

We present the results of recent experiments conducted on the Sandia Z machine and a new tabular equation of state for B 4 ⁢C. The equation of state was calibrated to a combination of density functional calculations reported here and fits to preexisting data. It was constructed partly to recover the effects of a shock-driven, polymorphic phase transition of unknown character beginning at particle velocities of just under 3 km/s (shock pressures of 95 GPa). Some of the Z experiments included sound speeds determined by the overtaking rarefaction method, from which we calculate the Grüneisen parameter and compare with previous experiments conducted at the OMEGA laser [Fratanduono et al ., Phys. Rev. B 94 , 184107 (2016)], our own first principles calculations, and another recent tabular equation of state [Zhang et al ., Phys. Rev. E 102 , 053203 (2020)]. We also compare our results with previous static compression, thermophysical, and melt studies, finding mixed consistency. We predict the onset and completion of shock melting at 225 and 265 GPa, respectively, and predict a melt curve that is largely flat to pressures of several hundred GPa.

36 MATERIALS SCIENCE↗

Pressure-temperature equation of state of Al 2 ⁢O 3 up to 14 Mbar and 40 kK

Sapphire (Al 2 ⁢O 3 ), known for its remarkable incompressibility at ambient conditions, plays a pivotal role in both static and dynamic compression research. Accurately characterizing its equation of state (EoS) is essential for these applications. Here, we present a complete Hugoniot of Al 2 ⁢ O 3 as locus of experimentally assessed, high-precision, pressure, density and temperature states up to 14 Mbar and 43 kK. The Hugoniot is established with single shock experiments using magnetically launched hyper velocity flyers on the Z Accelerator at Sandia National Laboratories. We explore principal Hugoniot states at very high shock 𝑇 and 𝑝 in the solid phase, tracking the solid-liquid boundary and culminating at 2.4-fold compression, where data provides a direct constraint on the liquid phase. Corresponding shock release data probe thermodynamic states complementary to the Hugoniot and place additional constraints on tabular EoS models. Our findings indicate a significant deviation from existing tabular EoS models for Al 2 ⁢ O 3 dictating a comprehensive overhaul. We develop two advanced EoSs for Al 2 ⁢ O 3 the SESAME 97412 model, featuring an extensive phase diagram that includes three solid phases and the liquid phase, and the updated LEOS 2200m2 model. EoS development is assisted with Quantum Molecular Dynamics simulations. Our experimental data allows for stringent testing of our EoSs. Both models accurately capture the Hugoniot of Al 2 ⁢O 3 up to the highest pressures and temperatures. Rigorous experimental determination of extreme pressures and temperatures, paired with sophisticated models, advances the frontier of EoS development beyond 1 terapascal.

Kalita, Patricia [Sandia National Laboratories (SN↗