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At least 1,171 records · Page 65

Analyzing machine learning models to accelerate generation of fundamental materials insights

Abstract Machine learning for materials science envisions the acceleration of basic science research through automated identification of key data relationships to augment human interpretation and gain scientific understanding. A primary role of scientists is extraction of fundamental knowledge from data, and we demonstrate that this extraction can be accelerated using neural networks via analysis of the trained data model itself rather than its application as a prediction tool. Convolutional neural networks excel at modeling complex data relationships in multi-dimensional parameter spaces, such as that mapped by a combinatorial materials science experiment. Measuring a performance metric in a given materials space provides direct information about (locally) optimal materials but not the underlying materials science that gives rise to the variation in performance. By building a model that predicts performance (in this case photoelectrochemical power generation of a solar fuels photoanode) from materials parameters (in this case composition and Raman signal), subsequent analysis of gradients in the trained model reveals key data relationships that are not readily identified by human inspection or traditional statistical analyses. Human interpretation of these key relationships produces the desired fundamental understanding, demonstrating a framework in which machine learning accelerates data interpretation by leveraging the expertize of the human scientist. We also demonstrate the use of neural network gradient analysis to automate prediction of the directions in parameter space, such as the addition of specific alloying elements, that may increase performance by moving beyond the confines of existing data.

36 MATERIALS SCIENCE↗

Identification and interpretation of tectonic features from ERTS-1 imagery

The author has identified the following significant results. An important fault zone, which is strongly suspected of being seismically active, was identified on RBV images, ERTS E-1013-17305 (101, 201, and 301), in northeastern Utah. This fault zone is not shown on the Geological Map of the United States nor on the Tectonic Map of North America. When the epicenters of historic earthquakes and their magnitudes were plotted on an overlay corresponding to the scene, a major earthquake cluster up to magnitude 4.9 was found through which the fault zone passes. This suspected active fault zone runs in a northwest-southwest direction cutting across the Patmos Mountains and the southwestern side of the East Tavaputs Plateau from near the junction of the Colorado River with the Dolores River to and beyond the town of Dragerton, Utah. The fault zone which will subsequently be referred to as the Dragerton fault zone appears to be an element of a major tectonic lineament which includes the Moab fault, Salt Valley, Spanish and Lisbon Valleys. Because of the limited imagery coverage received so far, the extent of this lineament or its tectonic significance cannot be ascertained. It is suspected, however, that it constitutes a major crustal break in the Colorado Plateau.

Abdel-Gawad, M.↗

BEYONDPLANCK X. Planck Low Frequency Instrument frequency maps with sample-based error propagation

We present Planck Low Frequency Instrument (LFI) frequency sky maps derived within the BEYONDPLANCK framework. This framework draws samples from a global posterior distribution that includes instrumental, astrophysical, and cosmological parameters, and the main product is an entire ensemble of frequency sky map samples, each of which corresponds to one possible realization of the various modeled instrumental systematic corrections, including correlated noise, time-variable gain, as well as far sidelobe and bandpass corrections. This ensemble allows for computationally convenient end-to-end propagation of low-level instrumental uncertainties into higher-level science products, including astrophysical component maps, angular power spectra, and cosmological parameters. We show that the two dominant sources of LFI instrumental systematic uncertainties are correlated noise and gain fluctuations, and the products presented here support – for the first time – full Bayesian error propagation for these effects at full angular resolution. We compared our posterior mean maps with traditional frequency maps delivered by the Planck Collaboration, and find generally good agreement. The most important quality improvement is due to significantly lower calibration uncertainties in the new processing, as we find a fractional absolute calibration uncertainty at 70 GHz of Δg 0 /g 0 = 5 x 10 -5 , which is nominally 40 times smaller than that reported by Planck 2018. However, we also note that the original Planck 2018 estimate has a nontrivial statistical interpretation, and this further illustrates the advantage of the new framework in terms of producing self-consistent and well-defined error estimates of all involved quantities without the need of ad hoc uncertainty contributions. We describe how low-resolution data products, including dense pixel-pixel covariance matrices, may be produced from the posterior samples directly, without the need for computationally expensive analytic calculations or simulations. We conclude that posterior-based frequency map sampling provides unique capabilities in terms of low-level systematics modeling and error propagation, and may play an important role for future Cosmic Microwave Background (CMB) B-mode experiments aiming at nanokelvin precision.

79 ASTRONOMY AND ASTROPHYSICS↗

Interpreting and Accelerating Transformers for Jet Tagging

Attention-based transformers are ubiquitous in machine learning applications from natural language processing to computer vision. In high energy physics, one central application is to classify collimated particle showers in colliders based on the particle of origin, known as jet tagging. In this work, we study the interpretatbility and prospects for acceleration of Particle Transformer (ParT), a state-of-the-art model, leverages particle-level attention to improve jet-tagging performance. We analyzing ParT's attention maps and particle-pair correlations in the eta-phi plane, revealing intriguing features, such as a binary attention pattern that identifies critical substructure in jets. These insights enhance our understanding of the model's internal workings and learning process and hint at ways to improve its efficiency. Along these lines, we also explore low-rank attention, attention alternatives, and dynamic quantization to accelerate transformers for jet tagging. With quantization, we achieve a 50% reduction in model size and a 10% increase in inference speed without compromising accuracy. These combined efforts enhance both the performance and the interpretability of transformers in high-energy physics, opening avenues for more efficient and physics-driven model designs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Decimeter-scale mapping of carbonate-controlled trace element distribution in Neoarchean cuspate stromatolites

We present that ancient stromatolites can provide key insights into the early evolution of life on Earth. Neoarchean fenestrate stromatolites from the ~2520 Ma Upper Nauga Formation (Transvaal Supergroup, South Africa) preserve cuspate morphologies. They possess clearly delineated support and drape structures interpreted as dolomitized microbial mat material. Petrographic observations show that the biogenic structures are composed of planar-s to non-planar ferroan dolomite, encased in ferroan calcite, including herringbone calcite textures. The cuspate stromatolites were analyzed using Synchrotron Rapid Scanning X-Ray Fluorescence (SRS-XRF) and more conventional techniques to determine: (i) whether element distributions could be distinguished in ancient stromatolites at both cm to dm scales, (ii) whether element distributions show variation between biogenic and abiogenic textures, and (iii) the sample’s paragenesis. The distributions of Ca, Fe, Mn, Pb, Cu, As, Br, Al, Si, P, and S directly correspond to dolomitized stromatolitic structures and show trace element distributions are principally controlled by calcite and dolomite occurrence. Dolomite formation was mainly driven by seawater-derived fluids given the high concentrations of Fe and retention of marine shale-normalized rare earth element and yttrium (REY SN ) patterns, however the spatial association of dolomite to stromatolite structures may reflect microbially-influenced mineral nucleation. Lastly, given the complexity of this sample’s paragenetic evolution, trace metal distributions cannot be conclusively tied to specific metabolic pathways, bioaccumulation or passive binding, however, the results show SRS-XRF can be used for quantifiable, spatial, in-situ investigation of ancient microbialites.

58 GEOSCIENCES↗

Stacked Star Formation Rate Profiles of Bursty Galaxies Exhibit “Coherent” Star Formation

In a recent work based on 3200 stacked Hα maps of galaxies at z∼1, Nelson et al. find evidence for “coherent star formation”: the stacked star formation rate (SFR) profiles of galaxies above (below) the “star formation main sequence” (MS) are above (below) that of galaxies on the MS at all radii. One might interpret this result as inconsistent with highly bursty star formation and evidence that galaxies evolve smoothly along the MS rather than crossing it many times. We analyze six simulated galaxies at z∼1 from the Feedback in Realistic Environments (FIRE) project in a manner analogous to the observations to test whether the above interpretations are correct. The trends in stacked SFR profiles are qualitatively consistent with those observed. However, SFR profiles of individual galaxies are much more complex than the stacked profiles: the former can be flat or even peak at large radii because of the highly clustered nature of star formation in the simulations. Moreover, the SFR profiles of individual galaxies above (below) the MS are not systematically above (below) those of MS galaxies at all radii. We conclude that the time-averaged coherent star formation evident stacks of observed galaxies is consistent with highly bursty, clumpy star formation of individual galaxies and is not evidence that galaxies evolve smoothly along the MS.

79 ASTRONOMY AND ASTROPHYSICS↗

Effects of structure and volcanic stratigraphy on groundwater and surface water flow: Hat Creek basin, California, USA

Abstract Hydrogeologic systems in the southern Cascade Range in California (USA) develop in volcanic rocks where morphology, stratigraphy, extensional structures, and attendant basin geometry play a central role in groundwater flow paths, groundwater/surface-water interactions, and spring discharge locations. High-volume springs (greater than 3 m 3 /s) flow from basin-filling (<800 ka) volcanic rocks in the Hat Creek and Fall River tributaries and contribute approximately half of the average annual flow of the Pit River, the largest tributary to Shasta Lake. A hydrogeologic conceptual framework is constructed for the Hat Creek basin combining new geologic mapping, water-well lithologic logs, a database of active faults, LiDAR mapping of faults and volcanic landforms, streamflow measurements and airborne thermal infrared remote sensing of stream temperature. These data are used to integrate the geologic structure and the volcanic and volcaniclastic stratigraphy to create a three-dimensional interpretation of the hydrogeology in the basin. Two large streamflow gains from focused groundwater discharge near Big Spring and north of Sugarloaf Peak result from geologic barriers that restrict lateral groundwater flow and force water into Hat Creek. The inferred groundwater-flow barriers divide the aquifer system into at least three leaky compartments. The two downstream compartments lose streamflow in the upstream reaches (immediately downstream of the groundwater-flow barriers) and gain in downstream reaches with the greatest inflows immediately upstream of the barriers.

Geology↗

Electronic Spectroscopy and Dissociation Dynamics of Vinyl-Substituted Criegee Intermediates: 2-Butenal Oxide and Comparison with Methyl Vinyl Ketone Oxide and Methacrolein Oxide Isomers

The 2-butenal oxide Criegee intermediate [(CH 3 CH=CH)CHOO], an isomer of the four-carbon unsaturated Criegee intermediates derived from isoprene ozonolysis, is characterized on its first π * ←π electronic transition and by the resultant dissociation dynamics to O ( 1 D) + 2-butenal [(CH 3 CH=CH)CHO] products. The electronic spectrum of 2-butenal oxide under jet-cooled conditions is observed to be broad and unstructured with peak absorption at 373 nm, spanning to half maxima at 320 and 420 nm, and in good accord with the computed vertical excitation energies and absorption spectra obtained for its lowest energy conformers. The distribution of total kinetic energy released to products is ascertained through velocity map imaging of the O ( 1 D) products. About half of the available energy, deduced from the theoretically computed asymptotic energy, is accommodated as internal excitation of the 2-butenal fragment. A reduced impulsive model is introduced to interpret the photodissociation dynamics, which accounts for the geometric changes between 2-butenal oxide and the 2-butenal fragment, and vibrational activation of associated modes in the 2-butenal product. Application of the reduced impulsive model to the photodissociation of isomeric methyl vinyl ketone oxide reveals greater internal activation of the methyl vinyl ketone product arising from methyl internal rotation and rock, which is distinctly different than the dissociation dynamics of 2-butenal oxide or methacrolein oxide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Compartmentalization of the Coso East Flank geothermal field imaged by 3-D full-tensor MT inversion

Previous magnetotelluric (MT) studies of the high-temperature Coso geothermal system in California identified a subvertical feature of lowresistivity (2-5Ohmm) and appreciable lateral extent (>1 km) in the producing zone of the East Flank field. However, these models could not reproduce gross 3-D effects in the recorded data. We perform 3-D full-tensor inversion and retrieve a resistivity model that out-performs previous 2-D and 3-D off-diagonal models in terms of its fit to the complete 3-D MT data set as well as the degree of modelling bias. Inclusion of secondary Zxxand Zyydata components leads to a robust east-dip (60°) to the previously identified conductive East Flank reservoir feature, which correlates strongly with recently mapped surface faults, downhole well temperatures, 3-D seismic reflection data, and local microseismicity. We perform synthetic forward modelling to test the best-fit dip of this conductor using the response at a nearby MT station. We interpret the dipping conductor as a fractured and fluidized compartment, which is structurally controlled by an unmapped blind East Flank fault zone.

58 GEOSCIENCES↗

Characterization of Rare Earth Element Minerals in Coal Utilization Byproducts

The United States currently produces over 100 million tons of coal utilization byproducts (CUB) per year in the form of fly ash, bottom ash, slag, and flue gas (American Coal Ash Association (ACCA), 2015). But this “waste material” also contains potentially useful levels of rare earth elements (REE). Rare earth elements are crucial for many existing and emerging technologies, but the U.S. lacks a domestic, sustainable REE source. Our project explored the possibility of developing a supply of REEs for U.S. technologies by extracting REEs from CUBs. This work offers the potential to reduce our dependence on other countries for supply of these critical elements (NETL, REE 2016 Project Portfolio). Geologic and diagenetic history, industrial preparation methods, and the specific combustion process all play major roles in the composition of CUB. During combustion, inorganic mineral phases of coal particles are fluidized at temperatures higher than 1400oC, so inorganic mineral materials are oxidized, fused, disintegrated, or agglomerated into larger spherical and amorphous (non-crystalline) particles. The original mineralogy of the coal-containing rock and heating/cooling of the material significantly affects the composition and morphology of the particles in the combustion byproduct (Kutchko and Kim, 2006). Thus, different types of coal/refuse/ash must be characterized to better understand mineral evolution during the combustion process. Our research focused on developing a working model to address how REE minerals behave during the combustion process: this research should help determine the most effective engineering methods for extracting REEs from CUBs. We used multimodal imaging and image processing techniques to characterize six rock and ash samples from different coal power plants with respect to morphology, grain size, presence of mineral phases, and elemental composition. The results of these characterization activities provided thresholds for realizing the occurrence of REE mineral phases in CUB and allowed us to calculate structural and volumetric estimates of REE. Collectively, the rock and coal ash samples contained minerals such as quartz, kaolinite, muscovite/illite, iron oxide (as hematite or magnetite), mullite, and clinochlore. Trace minerals included pyrite, zircon, siderite, rutile, diopside, foresterite, gypsum, and barite. We identified REE phosphate minerals monazite (Ce,La,Nd,Th)(PO 4 ,SiO 4 ), xenotime (YPO 4 ,SiO 4 ), and apatite (Ca 5 (PO 4 ) 3 (F,Cl,OH) via SEM and electron microprobe analysis: these materials generally occurred as 1-10 μm-long crystals in the rock and ash samples. As has been shown in other studies, amorphous material-aluminosilicate glass or iron oxyhydroxide-are the major components of coal fly and bottom ash. Trace amounts of amorphous calcium oxide and mixed element (e.g., Al-Si-Ca-Fe) slag are also present. Quartz, mullite, hematite, and magnetite are the crystalline phases present. We found that REEs are present as monomineralic grains dispersed within the ash, as well as fused to or encapsulated by amorphous aluminosilicate glass particles. Monazite and xenotime have relatively high melting points (>1800 °C) compared to typical combustion temperatures; our observations indicate that the REE-phosphates, which presumably contribute a large percentage of REE to the bulk ash REE pool, as measured by mass spectroscopy, are largely unaltered by the combustion. Our study shows that conventional coal combustion processes sequester REE minerals into aluminosilicate glass phases, which presents a new engineering challenge for extracting REE from coal ash. The characterization work summarized in this report provides a semi-quantitative assessments of REE in coal-containing rock and CUB. The data we obtained from 2- and 3-D imaging, elemental mapping, volumetric estimates, and advanced high-resolution pixel classification successfully identified the different mineral phases present in CUB. Further, our characterization results can guide techniques for extracting REEs from CUB, or other geologic and engineered materials. Whilst, interpretations will inform future REE separation and extraction techniques and technologies practical for commercial utilization of combustion byproducts generated by power plants.

01 COAL, LIGNITE, AND PEAT↗

Global Boreal Forest Mapping with JERS-1: North America

Collaborative effort is underway to map boreal forests worldwide using L-band, single polarization Synthetic Aperture Radar (SAR) imagery from the Japanese Earth Resources (JERS-1) satellite. Final products of the North American Boreal Forest Mapping Project will include two continental scale radar mosaics and supplementary multitemporal mosaics for Alaska, central Canada, and eastern Canada. For selected sites, we are also producing local scale (100 km x 100 km) and regional scale maps (1000 km x 1000 km). As with the nearly completed Amazon component of the Global Rain Forest Mapping project, SAR imagery, radar image mosaics and SAR-derived texture image products will be available to the scientific community on the World Wide Web. Image acquisition for this project has been completed and processing and image interpretation is underway at the Alaska SAR Facility.

Williams, Cynthia L.↗

X-Ray Reprocessing in Active Galactic Nuclei

This is the final report for research entitled "X-ray reprocessing in active galactic nuclei," into X-ray absorption and emission in various classes of active galaxy via X-ray spectral signatures. The fundamental goal of the research was to use these signatures as probes of the central engine structure and circumnuclear environment of active galactic nuclei. The most important accomplishment supported by this grant involved the detailed analysis and interpretation of the XMM data for the bright Seyfert 1 galaxy MCG-6-30-15. This work was performed by Drs. Christopher Reynolds and Mitchell Begelman in collaboration with Dr. Jorn Wilms (University of Tubingen, Germany; PI of the XMM observation) and other European scientists. With XMM we obtained medium resolution X-ray spectra of unprecedented quality for this Seyfert galaxy. Modeling the X-ray spectrum within the framework of accretion disk reflection models produced the first evidence for energy extraction from the spin of a black hole. Specifically, we found that the extreme gravitational redshifts required to explain the X-ray spectrum suggests that the bulk of the energy dissipation is concentrated very close to the black hole, in contrast with the expectations of any pure accretion disk model. In a second paper we addressed the low- energy spectral complexity and used RXTE specta to pin down the high-energy spectral index, thus firming up our initial interpretation. Additionally, we carried out detailed spectral and variability analyses of a number of Seyfert and radio galaxies (e.g., NGC 5548 and 3C 111) and developed general techniques that will be useful in performing X-ray reverberation mapping of accretion disks in AGN, once adequate data becomes available. A list of papers supported by this research is included.

Begelman, Mitchell C.↗

In-Flight Calibration and Performance of the OSIRIS-REx Visible and IR Spectrometer (OVIRS)

Performance of the Origins, Spectral Interpretation, Resource Identification, Security-Regolith Explorer (OSIRIS-REx) Visible and InfraRed Spectrometer (OVIRS) instrument was validated, showing that it met all science requirements during extensive thermal vacuum ground testing. Preliminary instrument radiometric calibration coefficients and wavelength mapping were also determined before instrument delivery and launch using NIST-traceable sources. One year after launch, Earth flyby data were used to refine the wavelength map by comparing OVIRS spectra with atmospheric models. Near-simultaneous data from other Earth-orbiting satellites were used to cross-calibrate the OVIRS absolute radiometric response, particularly at visible wavelengths. Trending data from internal calibration sources and the Sun show that instrument radiometric performance has been stable to better than 1% in the 18 months since launch.

spectrometer↗

Absolute contrast estimation for soft X-ray photon fluctuation spectroscopy using a variational droplet model

Abstract X-ray photon fluctuation spectroscopy using a two-pulse mode at the Linac Coherent Light Source has great potential for the study of quantum fluctuations in materials as it allows for exploration of low-energy physics. However, the complexity of the data analysis and interpretation still prevent recovering real-time results during an experiment, and can even complicate post-analysis processes. This is particularly true for high-spatial resolution applications using CCDs with small pixels, which can decrease the photon mapping accuracy resulting from the large electron cloud generation at the detector. Droplet algorithms endeavor to restore accurate photon maps, but the results can be altered by their hyper-parameters. We present numerical modeling tools through extensive simulations that mimic previous x-ray photon fluctuation spectroscopy experiments. By modification of a fast droplet algorithm, our results demonstrate how to optimize the precise parameters that lift the intrinsic counting degeneracy impeding accuracy in extracting the speckle contrast. These results allow for an absolute determination of the summed contrast from multi-pulse x-ray speckle diffraction, the modus operandi by which the correlation time for spontaneous fluctuations can be measured.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Observations and analysis of the R Aquarii jet

Ultraviolet, optical and radio observations of the symbiotic star R Aquarii are discussed in the light of the discovery of a bright radio and optical jet from this star. The star is probably a binary with a period of 44 years. The VLA maps of the jet reveal a protruding structure extending approximately 10 arc sec from the central radio source with a position angle virtually identical to that of the optical jet observed at Lick. The observations of R Aqr are interpreted as indicating the existence of an accretion disk around an unseen companion. The hot subdwarf has effective temperature approximately 65,000 K. It is suggested that the Mira primary and the hot secondary are in orbit around each other with a high eccentricity. At periastron the hot subdwarf accretes at super critical rates and a jet forms. It is difficult to understand how an accretion disk would have eclipsed the Mira in 1928-1935 and 1974-1980. The suppression of maximum light in these two periods is interpreted as due to a distortion of the Mira envelope at periastron by the tidal interaction with the secondary. The jet may help to explain the excitation of the R Aqr nebula. It is possible that R Aqr flared up as a nova approximately 1000 years ago forming the nebula.

Kafatos, M.↗

The ORSER System for the Analysis of Remotely Sensed Digital Data

The main effort of the University of Pennsylvania's Office for Remote Sensing of Earth Resources (ORSER) is the processing, analysis, and interpretation of multispectral data, most often supplied by NASA in the form of imagery and digital data. The facilities used for data reduction and image enhancement are described as well as the development of algorithms for producing a computer map showing various environmental and land use characteristics of data points in the analyzed scenes. The application of an (ORSER) capability for statewide monitoring of gypsy moth defoliation is discussed.

Myers, W. L.↗

Optical Strain Measurement System Development

Investigations of physical phenomena affecting the durability of SSME components require measurement systems operational in hostile environments. The need for such instrumentation caused the definition and operation of an optical strain measurement system. This optical strain measurement system based on the speckle shift method is being developed. This is a noncontact, automatic method of measuring surface strain in one dimension that corrects for error due to rigid body motion. It provides a gauge length of 1 to 2 mm and allows the region of interest on the test specimen to be mapped point by point. The output is a graphics map of the points inspected on the specimen; data points is stored in quasi-real time. This is the first phase of a multiphase effort in optical strain measurement. The speckle pattern created by the test specimen is interpreted as high order interference fringes resulting from a random diffraction grating, being the natural surface roughness of the specimen. Strain induced on the specimen causes a change in spacing of the surface roughness, which in turn shifts the position of the interference pattern (speckles).

Lant, C. T.↗

Error analyses for the delivery of a spinning probe to Jupiter

The task of delivering the Galileo Probe to specified atmospheric entry conditions at Jupiter is especially challenging because tracking, trajectory corrections, and attitude adjustments are not possible after release of the Probe from the carrier vehicle. Statistical analysis of the spacecraft dynamics mapped into Probe dispersions in atmosphere-relative and relay-geometry parameters show that attitude stability, heating, and relay performance requirements can be satisfied. Reconstruction techniques are used to enhance estimates of the delivery parameters to permit correct interpretation of the scientific data for the Jovian atmosphere. A tradeoff which sacrifices some delivery accuracy and propellant is shown to guarantee satisfaction of a very tight reconstruction requirement for the trajectory considered in this report.

Hintz, G. R.↗