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NASA NTRS2022

Coevolution of Machine Learning and Process-Based Modelling to Revolutionize Earth and Environmental Sciences: A Perspective

Machine learning (ML) applications in Earth and environmental sciences (EES) have gained incredible momentum in recent years. However, these ML applications have largely evolved in ‘isolation’ from the mechanistic, process-based modelling (PBM) paradigms, which have historically been the cornerstone of scientific discovery and policy support. In this perspective, we assert that the cultural barriers between the ML and PBM communities limit the potential of ML, and even its ‘hybridization’ with PBM, for EES applications. Fundamental, but often ignored, differences between ML and PBM are discussed as well as their strengths and weaknesses in light of three overarching modelling objectives in EES, (1) nowcasting and prediction, (2) scenario analysis, and (3) diagnostic learning. The paper ponders over a ‘coevolutionary’ approach to model building, shifting away from a borrowing to a co-creation culture, to develop a generation of models that leverage the unique strengths of ML such as scalability to big data and high-dimensional mapping, while remaining faithful to process-based knowledge base and principles of model explainability and interpretability, and therefore, falsifiability.

Saman Razavi↗

NASA NTRS2023

Kmt-2022-Blg-0440lb: A New q < 10 −4 Microlensing Planet With the Central-Resonant Caustic Degeneracy Broken

We present the observations and analysis of a high-magnification microlensing planetary event, KMT-2022-BLG-0440, for which the weak and short-lived planetary signal was covered by both the KMTNet survey and follow-up observations. The binary-lens models with a central caustic provide the best fits, with a planet/host mass ratio, q = 0.75–1.00 ×10 −4 at 1 σ. The binary-lens models with a resonant caustic and a brown-dwarf mass ratio are both excluded by ∆χ 2 > 70. The binary-source model can fit the anomaly well but is rejected by the ‘colour argument’ on the second source. From Bayesian analyses, it is estimated that the host star is likely a K or M dwarf located in the Galactic disc, the planet probably has a Neptune-mass, and the projected planet-host separation is 1.9 +0.6 −0.7 or 4.6 +1.4 −1.7 au, subject to the close/wide de generac y. This is the third q < 10 −4 planet from a high-magnification planetary signal ( A ≳ 65). Together with another such planet, KMT-2021-BLG-0171Lb, the ongoing follow-up program for the KMTNet high-magnification events has demonstrated its ability to detect high-magnification planetary signals for q < 10 −4 planets, which are challenging for the current microlensing surveys.

planets and satellites: detection↗

DOE OSTI2016

Development of Chlorination Process for Cladding Hull Waste and its Combination with Pyroprocessing

The Korea Atomic Energy Research Institute (KAERI) is spending efforts to minimize the amount of radioactive wastes generated during pyro-processing. One of the major issues is management of cladding hull waste owing to its large amount (25 wt.% of fuel) and high radioactivity. Although the cladding hull waste might be classified as an intermediate-level waste according to the Korean regulation, the large amount makes it reasonable to develop a way to reduce the amount of cladding hull waste. Previously performed radioactivation analysis results revealed that selective recovery of zirconium from the cladding hull waste will produce a weak beta-decaying zirconium. As a means of selective Zr recovery, KAERI is working on a chlorination process which employs a chemical reaction between metallic zirconium and chlorine gas. The chlorination process generates zirconium tetrachloride (ZrCl{sub 4}) which sublimes at 331 deg. C leading to an easy separation from other radioactive nuclides. KAERI has started the chlorination process R and D with small quartz reactors with grams of cladding hulls, and now its work is proceeded to fundamental approaches and scale-up. In this work, the progress achieved by KAERI on the chlorination process is reviewed and a recent approach to combine the chlorination process with pyro-processing, so-called MKZP (Min Ku Zirconium Process) is introduced. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2011

Analysis of a free oscillation atom interferometer

We analyze a Bose-Einstein condensate (BEC)-based free oscillation atom Michelson interferometer in a weakly confining harmonic magnetic trap. A BEC at the center of the trap is split into two harmonics by a laser standing wave. The harmonics move in opposite directions with equal speeds and turn back under the influence of the trapping potential at their classical turning points. The harmonics are allowed to pass through each other and a recombination pulse is applied when they overlap at the end of a cycle after they return for the second time. We derive an expression for the contrast of the interferometric fringes and obtain the fundamental limit of performance of the interferometer in the parameter space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Discovery of high-affinity BCL6-binding peptide and its structure-activity relationship

B cell lymphoma 6 (BCL6) is a transcriptional repressor that interacts with its corepressors BcoR and SMRT. Since this protein-protein interaction (PPI) induces activation and differentiation of B lymphocytes, BCL6 has been an attractive drug target for potential autoimmune disease treatments. Here we report a novel BCL6 inhibitory peptide, F1324 (Ac-LWYTDIRMSWRVP-OH), which we discovered using phage display technology; we also discuss this peptide's structure-activity relationship (SAR). For BCL6(5-129) binding, K{sub D} and IC{sub 50} values of F1324 were 0.57 nM and 1 nM according to the results of an SPR analysis and cell-free ELISA assay, respectively. In contrast, BcoR(Arg498-514Pro) and SMRT(Leu1422-Arg1438) exhibited relatively weak micromole-order binding to BCL6. Furthermore, Fusion protein AcGFP-F1324 transiently expressed in HEK293T cells inhibited intracellular PPI in cell-based M2H assay. By examination of the truncation and fragmentation of F1324, the C-terminal sequence WRVP, which is similar to the BcoR(509-512) sequence WVVP, was identified as being critical for BCL6 binding. In addition, subsequent single-crystal X-ray diffraction analysis of F1324/BCL6(5-129) complex revealed that the high affinity of F1324 was caused by effective interaction of its side chains while its main chain structure was similar to that of BcoR(Arg498-514Pro). To our knowledge, F1324 is the strongest BCL6-binding peptide yet reported. - Highlights: • F1324 was discovered as 5000-times higher affinity peptide to BCL6 than that of BcoR(R498-P514). • X-ray crystal structure analysis revealed the binding mode. • To our knowledge, F1324 is the strongest BCL6-binding and -inhibition peptide so far.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Forecasting cosmological constraints from the weak lensing magnification of type Ia supernovae measured by the Nancy Grace Roman Space Telescope

We report that the weak lensing magnification of type Ia supernovae (SNe Ia) is sensitive to the clustering of matter and provides an independent cosmological probe complementary to SN Ia distance measurements. The Nancy Grace Roman Space Telescope is uniquely sensitive to this measurement as it can discover high redshift SNe Ia and measure them with high precision. We present a methodology for reconstructing the probability distribution of the weak lensing magnification μ of SNe Ia, p(μ), from observational data, and using it to constrain cosmological parameters. We find that the reconstructed p(μ) can be fitted accurately by a stretched Gaussian distribution and used to measure the variance of μ, ξ μ , which can be compared to theoretical predictions in a likelihood analysis. Applying our methodology to a set of realistically simulated SNe Ia expected from the Roman Space Telescope, we find that using the weak lensing magnification of the SNe Ia constrains a combination of matter density Ω m and matter clustering amplitude σ 8 . SN Ia distances alone lead to a better than 1% measurement of Ωm. The combination of SN Ia weak lensing magnification and distance measurements result in a ~10 % measurement on σ 8 . The SNe Ia from Roman will be powerful in constraining the cosmological model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

A high-transparency, micro-patternable chip for X-ray diffraction analysis of microcrystals under native growth conditions

A highly X-ray-transparent, silicon nitride-based device has been designed and fabricated to harvest protein microcrystals for high-resolution X-ray diffraction data collection using microfocus beamlines and XFELs. Microcrystals present a significant impediment to the determination of macromolecular structures by X-ray diffraction methods. Although microfocus synchrotron beamlines and X-ray free-electron lasers (XFELs) can enable the collection of interpretable diffraction data from microcrystals, there is a need for efficient methods of harvesting small volumes (<2 µl) of microcrystals grown under common laboratory formats and delivering them to an X-ray beam source under native growth conditions. One approach that shows promise in overcoming the challenges intrinsic to microcrystal analysis is to pair so-called ‘fixed-target’ sample-delivery devices with microbeam-based X-ray diffraction methods. However, to record weak diffraction patterns it is necessary to fabricate devices from X-ray-transparent materials that minimize background scattering. Presented here is the design of a new micro-diffraction device consisting of three layers fabricated from silicon nitride, photoresist and polyimide film. The chip features low X-ray scattering and X-ray absorption properties, and uses a customizable blend of hydrophobic and hydrophilic surface patterns to help localize microcrystals to defined regions. Microcrystals in their native growth conditions can be loaded into the chips with a standard pipette, allowing data collection at room temperature. Diffraction data collected from hen egg-white lysozyme microcrystals (10–15 µm) loaded into the chips yielded a complete, high-resolution (<1.6 Å) data set sufficient to determine a high-quality structure by molecular replacement. The features of the chip allow the rapid and user-friendly analysis of microcrystals grown under virtually any laboratory format at microfocus synchrotron beamlines and XFELs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1986

Solar microwave millisecond spike at 2.84 GHz

Using the high time resolution of 1 ms, the data of solar microwave millisecond spike (MMS) event was recorded more than two hundred times at the frequency of 2.84 GHz at Beijing (Peking) Observatory since May 1981. A preliminary analysis was made. It can be seen from the data that the MMS-events have a variety of the fast activities such as the dispersed and isolated spikes, the clusters of the crowded spikes, the weak spikes superimposed on the noise background, and the phenomena of absorption. The marked differences from that observed with lower time resolution are presented. Using the data, a valuable statistical analysis was made. There are close correlations between MMS-events and hard X-ray bursts, and fast drifting bursts. The MMS events are highly dependent on the type of active regions and the magnetic field configuration. It seems to be crucial to find out the accurate positions on the active region where the MMS-events happen and to make co-operative observations at different bands during the special period when specific active regions appear on the solar disk.

Fu, Qi-Jun↗

DOE OSTI2023

Measurement of the axial vector form factor from antineutrino–proton scattering

Scattering of high energy particles from nucleons probes their structure, as was done in the experiments that established the non-zero size of the proton using electron beams. The use of charged leptons as scattering probes enables measuring the distribution of electric charges, which is encoded in the vector form factors of the nucleon. Scattering weakly interacting neutrinos gives the opportunity to measure both vector and axial vector form factors of the nucleon, providing an additional, complementary probe of their structure. The nucleon transition axial form factor, F A , can be measured from neutrino scattering from free nucleons, ν μ n → μ – p and ν¯ μ p → μ + n , as a function of the negative four-momentum transfer squared (Q 2 ). Up to now, FA(Q 2 ) has been extracted from the bound nucleons in neutrino–deuterium scattering, which requires uncertain nuclear corrections. Here we report the first high-statistics measurement, to our knowledge, of the ν¯ μ p → μ + n cross-section from the hydrogen atom, using the plastic scintillator target of the MINERvA experiment, extracting F A from free proton targets and measuring the nucleon axial charge radius, r A , to be 0.73 ± 0.17 fm. The antineutrino–hydrogen scattering presented here can access the axial form factor without the need for nuclear theory corrections, and enables direct comparisons with the increasingly precise lattice quantum chromodynamics computations. Finally, the tools developed for this analysis and the result presented are substantial advancements in our capabilities to understand the nucleon structure in the weak sector, and also help the current and future neutrino oscillation experiments to better constrain neutrino interaction models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

One Planet or Two Planets? The Ultra-sensitive Extreme-magnification Microlensing Event KMT-2019-BLG-1953

We present the analysis of a very high-magnification (A ∼ 900) microlensing event KMT-2019-BLG-1953. A single-lens single-source (1L1S) model appears to approximately delineate the observed light curve, but the residuals from the model exhibit small but obvious deviations in the peak region. A binary-lens (2L1S) model with a mass ratio of q ∼ 2 × 10{sup −3} improves the fits by Δχ {sup 2} = 181.8, indicating that the lens possesses a planetary companion. From additional modeling by introducing an extra planetary lens component (3L1S model) and an extra source companion (2L2S model), it is found that the residuals from the 2L1S model further diminish, but claiming these interpretations is difficult due to the weak signals with Δχ {sup 2} = 16.0 and 13.5 for the 3L1S and 2L2L models, respectively. From a Bayesian analysis, we estimate that the host of the planets has a mass of M{sub host}=0.31{sub −0.17}{sup +0.37} M{sub ⊙} and that the planetary system is located at a distance of D{sub L}=7.04{sub −1.33}{sup +1.10} kpc toward the Galactic center. The mass of the securely detected planet is M{sub p}=0.64{sub −0.35}{sup +0.76} M{sub J}. The signal of the potential second planet could have been confirmed if the peak of the light curve had been more densely observed by follow-up observations, and thus the event illustrates the need for intensive follow-up observations for very high-magnification events even in the current generation of high-cadence surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

UM 625 REVISITED: MULTIWAVELENGTH STUDY OF A SEYFERT 1 GALAXY WITH A LOW-MASS BLACK HOLE

UM 625, previously identified as a narrow-line active galactic nucleus (AGN), actually exhibits broad H{alpha} and H{beta} lines whose width and luminosity indicate a low black hole (BH) mass of 1.6 Multiplication-Sign 10{sup 6} M{sub Sun }. We present a detailed multiwavelength study of the nuclear and host galaxy properties of UM 625. Analysis of Chandra and XMM-Newton observations suggests that this system contains a heavily absorbed and intrinsically X-ray weak ({alpha}{sub ox} = -1.72) nucleus. Although not strong enough to qualify as radio loud, UM 625 does belong to a minority of low-mass AGNs detected in the radio. The broadband spectral energy distribution constrains the bolometric luminosity to L{sub bol} Almost-Equal-To (0.5-3) Multiplication-Sign 10{sup 43} erg s{sup -1} and L{sub bol}/L{sub Edd} Almost-Equal-To 0.02-0.15. A comprehensive analysis of Sloan Digital Sky Survey and Hubble Space Telescope images shows that UM 625 is a nearly face-on S0 galaxy with a prominent, relatively blue pseudobulge (Sersic index n = 1.60) that accounts for {approx}60% of the total light in the R band. The extended disk is featureless, but the central {approx}150-400 pc contains a conspicuous semi-ring of bright, blue star-forming knots, whose integrated ultraviolet luminosity suggests a star formation rate of {approx}0.3 M{sub Sun} yr{sup -1}. The mass of the central BH roughly agrees with the value predicted from its bulge velocity dispersion but is significantly lower than that expected from its bulge luminosity.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Tree-based algorithms for weakly supervised anomaly detection

Weakly supervised methods have emerged as a powerful tool for model-agnostic anomaly detection at the Large Hadron Collider (LHC). While these methods have shown remarkable performance on specific signatures such as dijet resonances, their application in a more model-agnostic manner requires dealing with a larger number of potentially noisy input features. In this paper, we show that using boosted decision trees as classifiers in weakly supervised anomaly detection gives superior performance compared to deep neural networks. Boosted decision trees are well known for their effectiveness in tabular data analysis. Our results show that they not only offer significantly faster training and evaluation times, but they are also robust to a large number of noisy input features. By using advanced gradient boosted decision trees in combination with ensembling techniques and an extended set of features, we significantly improve the performance of weakly supervised methods for anomaly detection at the LHC. This advance is a crucial step toward a more model-agnostic search for new physics. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2013

Revealing the surface interface correlations in a-Si:H films by 2D detrended fluctuation analysis

Modified 2D detrended fluctuation analysis is used to reveal surface interface correlations. Model surfaces with a known rule of construction and different structural properties (ordered, weakly ordered, and random) are investigated. Obtained values of the scaling exponent are compared with known scales of values. Features of the scaling behavior on different scales are established. It is shown that the method can be effectively applied to studying the surface evolution, e.g., in growing disordered semiconductor films, estimating the degree of ordering, and investigating self-organization processes. The surfaces of amorphous hydrogenated silicon films are investigated by atomic force microscopy. 2D detrended fluctuation analysis shows the non-monofractality of the surfaces and the presence of several surface interface components: noise and sinusoidal.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Scaled boundary cubature scheme for numerical integration over planar regions with affine and curved boundaries

This paper introduces the scaled boundary cubature (SBC) scheme for accurate and efficient integration of functions over polygons and two-dimensional regions bounded by parametric curves. Over two-dimensional domains, the SBC method reduces integration over a region bounded by m curves to integration over m regions (referred to as curved triangular regions), where each region is bounded by two line segments and a curve. With proper (counterclockwise) orientation of the boundary curves, the scheme is applicable to convex and nonconvex domains. Additionally, for star-convex domains, a tensor-product cubature rule with positive weights and integration points in the interior of the domain is obtained. If the integrand is homogeneous, we show that this new method reduces to the homogeneous numerical integration scheme; however, the SBC scheme is more versatile since it is equally applicable to both homogeneous and non-homogeneous functions. This paper also introduces several methods for smoothing integrands with point singularities and near-singularities. When these methods are used, highly efficient integration of weakly singular functions is realized. Finally, the SBC method is applied to a number of benchmark problems, which reveal its broad applicability and superior performance (in terms of time to generate a rule and accuracy per cubature point) when compared to existing methods for integration.

42 ENGINEERING↗

DOE OSTI2018

Multiparameter Methods are the New Field in Statistics

During the last decade statistical problems of a new kind have appeared more and more often, in which the dimensionality of observations is large, and the sample size is small or comparable with the dimensionality of observations. These problems may be characterized as multiparameter problems. The theory of multiparameter analysis, proposed by A.N.Kolmogorov and supported by the studies on the spectral theory of random matrices of V. A.Marchenko, L. A.Pastur, V. L.Girko, and others, revealed some specific phenomena appearing in statistics with a large number of weakly dependent variables. Particularly, there are stable relations between the principal parts of parameter set functions and the set of observed variables, which may be used to improve the statistical analysis. The use of these phenomena allows one to develop a thorough, always stable, and approximately optimal (irrespective of samples) versions of mostly used statistical procedures. The multiparameter versions of the discriminant analysis are of special interest.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Cold rolling texture evolution of TiB2 particle reinforced Al-based composites by Neutron Diffraction and EBSD analysis

Highlights: • Texture development of in-situ TiB{sub 2} particle reinforced Al matrix composites after cold rolling were characterized. • The sum of rolling texture volume fractions has been significantly reduced by the weak texture in particle deformation zone. • Recrystallization nuclei with the Cube and Rotated-Cube orientations were observed in the particle deformation zones. • Small TiB{sub 2} particles within Al grains kept the parallel relationship with surrounding matrix during the deformation. - Abstract: Texture development of particle-reinforced metal matrix materials (P-MMCs) has not been understood well, especially the effects of second-phase particles during the deformation. In this work, we have investigated the texture evolution of TiB{sub 2}/Al composites during cold rolling by Neutron Diffraction and EBSD analysis. Two forms of TiB{sub 2} particles influenced the texture evolution in different ways. The particle-clusters aggregated along grain boundaries led to a reduction of texture volume fraction; recrystallization nuclei with weak texture appeared around these particle-clusters. Small non-shearable TiB{sub 2} particles dispersed inside Al matrix contributed to strong Copper texture component at high strains; the individual particles rotated together with Al matrix during the deformation. These revealed effects of particles on the texture development in TiB{sub 2}/Al composites provide a reference for the texture control of P-MMCs.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Enhancing DESI DR1 full-shape analyses using HOD-informed priors

We present an analysis of DESI Data Release 1 (DR1) that incorporates Halo Occupation Distribution (HOD)-informed priors into Full-Shape (FS) modeling of the power spectrum based on cosmological perturbation theory (PT). By leveraging physical insights from the galaxy-halo connection, these HOD-informed priors on nuisance parameters substantially mitigate projection effects in extended cosmological models that allow for dynamical dark energy. The resulting credible intervals now encompass the posterior maximum from the baseline analysis using gaussian priors, eliminating a significant posterior shift observed in baseline studies. In the ΛCDM framework, a combined DESI DR1 FS information and constraints from the DESI DR1 baryon acoustic oscillations (BAO) — including Big Bang Nucleosynthesis (BBN) constraints and a weak prior on the scalar spectral index — yields Ω m = 0.2994 ± 0.0090 and σ 8 = 0.836$^{+0.024}_{-0.027}$, representing improvements of approximately 4% and 23% over the baseline analysis, respectively. For the w 0 w a CDM model, our results from various data combinations are highly consistent, with all configurations converging to a region with w 0 > -1 and w a < 0. This convergence not only suggests intriguing hints of dynamical dark energy but also underscores the robustness of our HOD-informed prior approach in delivering reliable cosmological constraints.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

First M87 Event Horizon Telescope Results. IX. Detection of Near-horizon Circular Polarization

Event Horizon Telescope (EHT) observations have revealed a bright ring of emission around the supermassive black hole at the center of the M87 galaxy. EHT images in linear polarization have further identified a coherent spiral pattern around the black hole, produced from ordered magnetic fields threading the emitting plasma. Here we present the first analysis of circular polarization using EHT data, acquired in 2017, which can potentially provide additional insights into the magnetic fields and plasma composition near the black hole. Interferometric closure quantities provide convincing evidence for the presence of circularly polarized emission on event-horizon scales. We produce images of the circular polarization using both traditional and newly developed methods. All methods find a moderate level of resolved circular polarization across the image ( $\langle$| v |$\rangle$ < 3.7%), consistent with the low image-integrated circular polarization fraction measured by the Atacama Large Millimeter/submillimeter Array (| v int |< 1%). Despite this broad agreement, the methods show substantial variation in the morphology of the circularly polarized emission, indicating that our conclusions are strongly dependent on the imaging assumptions because of the limited baseline coverage, uncertain telescope gain calibration, and weakly polarized signal. We include this upper limit in an updated comparison to general relativistic magnetohydrodynamic simulation models. This analysis reinforces the previously reported preference for magnetically arrested accretion flow models. We find that most simulations naturally produce a low level of circular polarization consistent with our upper limit and that Faraday conversion is likely the dominant production mechanism for circular polarization at 230 GHz in M87*.

79 ASTRONOMY AND ASTROPHYSICS↗