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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 595 records · Page 33

Constraining Galaxy-Halo connection using machine learning

We investigate the potential of machine learning (ML) methods to model small-scale galaxy clustering for constraining Halo Occupation Distribution (HOD) parameters. Our analysis reveals that while many ML algorithms report good statistical fits, they often yield likelihood contours that are significantly biased in both mean values and variances relative to the true model parameters. This highlights the importance of careful data processing and algorithm selection in ML applications for galaxy clustering, as even seemingly robust methods can lead to biased results if not applied correctly. ML tools offer a promising approach to exploring the HOD parameter space with significantly reduced computational costs compared to traditional brute-force methods if their robustness is established. Using our ANN-based pipeline, we successfully recreate some standard results from recent literature. Properly restricting the HOD parameter space, transforming the training data, and carefully selecting ML algorithms are essential for achieving unbiased and robust predictions. Among the methods tested, artificial neural networks (ANNs) outperform random forests (RF) and ridge regression in predicting clustering statistics, when the HOD prior space is appropriately restricted. We demonstrate these findings using the projected two-point correlation function (w p (r p )), angular multipoles of the correlation function (ξ ℓ (r)), and the void probability function (VPF) of Luminous Red Galaxies from Dark Energy Spectroscopic Instrument mocks. Our results show that while combining w p (r p ) and VPF improves parameter constraints, adding the multipoles ξ 0 , ξ 2 , and ξ 4 to w p (r p ) does not significantly improve the constraints.

cosmology↗

A probabilistic creep model incorporating test condition, initial damage, and material property uncertainty

Uncertainty is prevalent in the creep resistance of alloys, where at elevated temperature and low pressure, rupture can range across logarithmic decades. In this study, a probabilistic continuum-damage-mechanics (CDM)-based model is derived to capture the uncertainty of creep resistance. To meet this objective, creep data for alloy 304 Stainless Steel is gathered. A constitutive model, “Sinh”, is calibrated deterministically to determine the statistical variability of the material properties. Three sources of uncertainty are injected into the model: test condition (stress and temperature), initial damage, and material properties. Probabilistic simulations are carried out by (a) calibrating probability distribution functions (pdfs) for each source of uncertainty (b) randomly sampling the pdfs using Monte Carlo methods and (c) executing simulations to replicate the uncertain creep behavior. A sensitivity analysis is performed to evaluate the relative effect of each source of uncertainty. In full probabilistic simulations, the cumulative uncertainty of creep behavior is evaluated. The probabilistic model accurately predicts the creep deformation and rupture of the available experiments. The probabilistic model is validated for interpolation but lacks extrapolation ability. Several future works are proposed to further improve the model.

36 MATERIALS SCIENCE↗

Yield strength prediction of high-entropy alloys using machine learning

Yield strength at high temperature is an important parameter in the design and application of high entropy alloys (HEAs). However, the experimental measurement of yield strength at high temperature is quite costly, complicated, and time-consuming. Therefore, it is essential to identify and apply a robust method for the accurate prediction of yield strength at high temperature from the available experimental and simulation data. In this study, for the first time, a machine learning (ML) method based on the regression technique of random forest (RF) regressor is used to predict the yield strength of HEAs at the desired temperature. Further, the yield strengths of MoNbTaTiW and HfMoNbTaTiZr at 800 °C and 1200 °C, are predicted using the RF regressor model. We find that the results are consistent with the experimental reports, showing that the RF regressor model predicts the yield strength of HEAs at the desired temperatures with high accuracy.

36 MATERIALS SCIENCE↗

Investigation of the isoscalar monopole response in the proton-rich nucleus 14 O

Deuteron inelastic scattering on 14 O was measured in inverse kinematics using an active-target time projection chamber and a magnetic spectrograph. The experimental technique enabled precise measurements of deuteron recoiling particles in coincidence with beam-like fragments detected in the spectrograph focal plane. The double differential cross section was reconstructed for scattering angles of 3–6 degrees and excitation energies up to 26 MeV. The monopole strength distribution was obtained from the data using a multipole decomposition analysis. The results were compared to quasiparticle random-phase approximation (QRPA) and generator coordinate method (GCM) calculations. The QRPA calculation accurately describes experimental data in the energy range of 13 to 26 MeV. GCM calculations assuming a 12 C (g . s .) + p + p cluster configuration were used to determine the 0 + strength in 14 O below 13 MeV. The monopole transition strength of these cluster states provides a good description of the experimental distribution in the 9–11 MeV region, while the 0$^{+}_{2}$ state accounts for only a small fraction of the experimental strength around 6 MeV.

Active target↗

De novo design of high-affinity binders of bioactive helical peptides

Many peptide hormones form an α-helix on binding their receptors, and sensitive methods for their detection could contribute to better clinical management of disease. De novo protein design can now generate binders with high affinity and specificity to structured proteins. However, the design of interactions between proteins and short peptides with helical propensity is an unmet challenge. Here we describe parametric generation and deep learning-based methods for designing proteins to address this challenge. We show that by extending RFdiffusion to enable binder design to flexible targets, and to refining input structure models by successive noising and denoising (partial diffusion), picomolar-affinity binders can be generated to helical peptide targets by either refining designs generated with other methods, or completely de novo starting from random noise distributions without any subsequent experimental optimization. The RFdiffusion designs enable the enrichment and subsequent detection of parathyroid hormone and glucagon by mass spectrometry, and the construction of bioluminescence-based protein biosensors. The ability to design binders to conformationally variable targets, and to optimize by partial diffusion both natural and designed proteins, should be broadly useful.

59 BASIC BIOLOGICAL SCIENCES↗

Quantum error mitigation by Pauli check sandwiching

Abstract We describe and analyze an error mitigation technique that uses multiple pairs of parity checks to detect the presence of errors. Each pair of checks uses one ancilla qubit to detect a component of the error operator and represents one layer of the technique. We build on the results on extended flag gadgets and put it on a firm theoretical foundation. We prove that this technique can recover the noiseless state under the assumption of noise not affecting the checks. The method does not incur any encoding overhead and instead chooses the checks based on the input circuit. We provide an algorithm for obtaining such checks for an arbitrary target circuit. Since the method applies to any circuit and input state, it can be easily combined with other error mitigation techniques. We evaluate the performance of the proposed methods using extensive numerical simulations on 1850 random input circuits composed of Clifford gates and non-Clifford single-qubit rotations, a class of circuits encompassing most commonly considered variational algorithm circuits. We observe average improvements in fidelity of 34 percentage points with six layers of checks.

97 MATHEMATICS AND COMPUTING↗

Star formation rate and stellar mass calibrations based on infrared photometry and their dependence on stellar population age and extinction

The stellar mass (M $\star$ ) and the star formation rate (SFR) are among the most important features that characterize galaxies. Measuring these fundamental properties accurately is critical for understanding the present state of galaxies, their history, and future evolution. Infrared (IR) photometry is widely used to measure the M $\star$ and SFR of galaxies because the near-IR traces the continuum emission of the majority of their stellar populations (SPs), and the mid/far-IR traces the dust emission powered by star-forming activity. This work explores the dependence of the IR emission of galaxies on their extinction, and the age of their SPs. It aims to provide accurate and precise IR-photometry SFR and M $\star$ calibrations that account for SP age and extinction while providing quantification of their scatter. We used the CIGALE spectral energy distribution (SED) fitting code to create model SEDs of galaxies with a wide range of star formation histories, dust content, and interstellar medium properties. We fit the relations between M $\star$ and SFR with IR and optical photometry of the model-galaxy SEDs with the Markov chain Monte Carlo (MCMC) method. As an independent confirmation of the MCMC fitting method, we performed a machine-learning random forest (RF) analysis on the same data set. The RF model yields similar results to the MCMC fits, thus validating the latter. This work provides calibrations for the SFR using a combination of the WISE bands 1 and 3, or the JWST NIR-F200W and MIRI-F2100W. It also provides mass-to-light ratio calibrations based on the WISE band-1, the JWST NIR-F200W, and the optical u - r or g - r colors. These calibrations account for the biases attributed to the SP age, while they are given in the form of extinction-dependent and extinction-independent relations. The proposed calibrations show robust estimations while minimizing the scatter and biases throughout a wide range of SFRs and stellar masses. The SFR calibration offers better results, especially in dust-free or passive galaxies where the contributions of old SPs or biases from the lack of dust are significant. Similarly, the M $\star$ calibration yields significantly better results for dusty and high-SFR galaxies where dust emission can otherwise bias the estimations.

79 ASTRONOMY AND ASTROPHYSICS↗

A proposed method for addressing large unphysical uncertainties in mubar

Mubar uncertainties in Section MF 34 MT 2 of ENDF/B-VIII.0 data are sometimes too large. Physical limitations of the bounds of mubar limit the maximum uncertainty to be < 1.0 and usually $\ll$ 1.0. Two ad hoc methods are proposed to artificially constrain the randomly sampled values of mubar to allowable values. The application of NJOY’s mubar covariance matrix to the “sandwich rule” is also discussed and a consistent way to apply sensitivity coefficients is described. Mubar uncertainties for the Jezebel k eff were found to be 156 pcm – a value comparable to other evaluated cross section uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Particle shape inhomogeneity and plasmon-band broadening of solar-control LaB{sub 6} nanoparticles

An ensemble inhomogeneity of non-spherical LaB{sub 6} nanoparticles dispersion has been analyzed with Mie theory to account for the observed broad plasmon band. LaB{sub 6} particle shape has been characterized using small-angle X-ray scattering (SAXS) and electron tomography (ET). SAXS scattering intensity is found to vary exponentially with exponent −3.10, indicating the particle shape of disk toward sphere. ET analysis disclosed dually grouped distribution of nanoparticle dispersion; one is large-sized at small aspect ratio and the other is small-sized with scattered high aspect ratio, reflecting the dual fragmentation modes during the milling process. Mie extinction calculations have been integrated for 100 000 particles of varying aspect ratio, which were produced randomly by using the Box-Muller method. The Mie integration method has produced a broad and smooth absorption band expanded towards low energy, in remarkable agreement with experimental profiles by assuming a SAXS- and ET-derived shape distribution, i.e., a majority of disks with a little incorporation of rods and spheres for the ensemble. The analysis envisages a high potential of LaB{sub 6} with further-increased visible transparency and plasmon peak upon controlled particle-shape and its distribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Phase field model of uranium carbide solidification through a combined KKS and orientation field approach

A Phase Field model is developed combining the Orientation Field approach to modeling solidification with the Kim, Kim, Suzuki (KKS) method of modeling binary alloys. These combined methods produce a model capable of simulating randomly oriented second phase dendrites with discrete control of the solid-liquid interface energy and thickness. The example system of carbon (C) in a liquid uranium (U) melt is used as a test for the model. The formation of uranium carbide (UC) within a liquid U melt is simulated for isothermal conditions and compares well with experiments.

Bair, Jacob L. (ORCID:0000000333273323)↗

Photometric redshift estimation of galaxies in the DESI Legacy Imaging Surveys

ABSTRACT The accurate estimation of photometric redshifts plays a crucial role in accomplishing science objectives of the large survey projects. Template-fitting and machine learning are the two main types of methods applied currently. Based on the training set obtained by cross-correlating the DESI Legacy Imaging Surveys DR9 galaxy catalogue and the SDSS DR16 galaxy catalogue, the two kinds of methods are used and optimized, such as eazy for template-fitting approach and catboost for machine learning. Then, the created models are tested by the cross-matched samples of the DESI Legacy Imaging Surveys DR9 galaxy catalogue with LAMOST DR7, GAMA DR3, and WiggleZ galaxy catalogues. Moreover, three machine learning methods (catboost, Multi-Layer Perceptron, and Random Forest) are compared; catboost shows its superiority for our case. By feature selection and optimization of model parameters, catboost can obtain higher accuracy with optical and infrared photometric information, the best performance ($\rm MSE=0.0032$, σNMAD = 0.0156, and $O=0.88{{\ \rm per\ cent}}$) with g ≤ 24.0, r ≤ 23.4, and z ≤ 22.5 is achieved. But eazy can provide more accurate photometric redshift estimation for high redshift galaxies, especially beyond the redshift range of training sample. Finally, we finish the redshift estimation of all DESI Legacy Imaging Surveys DR9 galaxies with catboost and eazy, which will contribute to the further study of galaxies and their properties.

Astronomy & Astrophysics↗

Stellar mass, not dynamical mass nor gravitational potential, drives the mass–metallicity relationship

The widely known relation between stellar mass and gas metallicity [mass–metallicity relation (MZR)] in galaxies is often ascribed to the higher capability of more massive systems to retain metals against the action of galactic outflows. In this scenario the stellar mass would simply be an indirect proxy of the dynamical mass or of the gravitational potential. We test this scenario by using a sample of more than 1000 star-forming galaxies from the MaNGA (Mapping Nearby Galaxies at Apache Point Observatory) survey for which dynamical masses have been accurately determined. By using three different methods (average dispersion, partial correlation coefficients, and random forest), we unambiguously find that the gas metallicity depends primarily and fundamentally on the stellar mass. Once the dependence on stellar mass is taken into account, there is little or no dependence on either dynamical mass or gravitational potential (and, if anything, the metallicity dependence on the latter quantities is inverted). Our result indicates that the MZR is not caused by the retention of metals in more massive galaxies. The direct, fundamental dependence of metallicity on stellar mass suggests the much simpler scenario in which the MZR is just a consequence of the stellar mass being proportional to the integral of metals production in the galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗

Biomechanical Analysis of Multilevel Posterior Cervical Spinal Fusion Constructs

Study Design: Controlled Laboratory Study Objective: To compare multilevel posterior cervical fusion (PCF) constructs stopping at C7, T1, and T2 under cyclic load to determine the range of motion (ROM) between the lowest instrumented level and lowest instrumented-adjacent level (LIV-1). Summary of Background Data: PCF is a mainstay of treatment for various cervical spine conditions. The transition between the flexible cervical spine and rigid thoracic spine can lead to construct failure at the cervicothoracic junction. There is little evidence to determine the most appropriate level at which to stop a multilevel PCF. Methods: Fifteen human cadaveric cervicothoracic spines were randomly assigned to 1 of 3 treatment groups: PCF stopping at C7, T1, or T2. Specimens were tested in their native state, following a simulated PCF, and after cyclic loading. Specimens were loaded in flexion-extension), lateral bending, and axial rotation. Three-dimensional kinematics were recorded to evaluate ROM. Results: The C7 group had greater flexion-extension motion than the T1 and T2 groups following instrumentation (10.17±0.83 degree vs. 2.77±1.66 degree and 1.06±0.55 degree, P <0.001), and after cyclic loading (10.42±2.30 degree vs. 2.47±0.64 degree and 1.99±1.23 degree, P <0.001). There was no significant difference between the T1 and T2 groups. The C7 group had greater lateral bending ROM than both thoracic groups after instrumentation (8.81±3.44 degree vs. 3.51±2.52 degree, P =0.013 and 1.99±1.99 degree, P =0.003) and after cyclic loading. The C7 group had greater axial rotation motion than the thoracic groups (4.46±2.27 degree vs. 1.26±0.69 degree, P =0.010; and 0.73±0.74 degree, P =0.003) following cyclic loading. Conclusion: Motion at the cervicothoracic junction is significantly greater when a multilevel PCF stops at C7 rather than T1 or T2. This is likely attributable to the transition from a flexible cervical spine to a rigid thoracic spine. Although this does not account for in vivo fusion, surgeons should consider extending multilevel PCF constructs to T1 when feasible. Level of Evidence: Not applicable.

Neurosciences & Neurology↗

Probing for quantum speedup in spin-glass problems with planted solutions

The availability of quantum annealing devices with hundreds of qubits has made the experimental demonstration of a quantum speedup for optimization problems a coveted, albeit elusive goal. Going beyond earlier studies of random Ising problems, here we introduce a method to construct a set of frustrated Ising-model optimization problems with tunable hardness. We study the performance of a D-Wave Two device (DW2) with up to 503 qubits on these problems and compare it to a suite of classical algorithms, including a highly optimized algorithm designed to compete directly with the DW2. The problems are generated around predetermined ground-state configurations, called planted solutions, which makes them particularly suitable for benchmarking purposes. The problem set exhibits properties familiar from constraint satisfaction (SAT) problems, such as a peak in the typical hardness of the problems, determined by a tunable clause density parameter. We bound the hardness regime where the DW2 device either does not or might exhibit a quantum speedup for our problem set. While we do not find evidence for a speedup for the hardest and most frustrated problems in our problem set, we cannot rule out that a speedup might exist for some of the easier, less frustrated problems. Our empirical findings pertain to the specific D-Wave processor and problem set we studied and leave open the possibility that future processors might exhibit a quantum speedup on the same problem set.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Implementation of cross correlation for energy discrimination on the time-of-flight spectrometer CORELLI

The CORELLI instrument at Oak Ridge National Laboratory is a statistical chopper spectrometer designed and optimized to probe complex disorder in crystalline materials through diffuse scattering experiments. On CORELLI, the high efficiency of white-beam Laue diffraction combined with elastic discrimination have enabled an unprecedented data collection rate to obtain both the total and the elastic-only scattering over a large volume of reciprocal space from a single measurement. To achieve this, CORELLI is equipped with a statistical chopper to modulate the incoming neutron beam quasi-randomly, and then the cross-correlation method is applied to reconstruct the elastic component from the scattering data. Details of the implementation of the cross-correlation method on CORELLI are given and its performance is discussed.

36 MATERIALS SCIENCE↗

Newton-Raphson AC Power Flow Convergence Based on Deep Learning Initialization and Homotopy Continuation

Power flow forms the basis of many power system studies. With the increased penetration of renewable energy, grid planners tend to perform multiple power flow simulations under various operating conditions and not just selected snapshots at peak or light load conditions. Getting a converged AC power flow (ACPF) case remains a significant challenge for grid planners especially in large power grid networks. This paper proposes a two-stage approach to improve Newton-Raphson ACPF convergence and was applied to a 6102 bus Electric Reliability Council of Texas (ERCOT) system. The first stage utilizes a deep learning-based initializer with data re-training. Here a deep neural network (DNN) initializer is developed to provide better initial voltage magnitude and angle guesses to aid in power flow convergence. This is because Newton-Raphson ACPF is quite sensitive to the initial conditions and bad initialization could lead to divergence. The DNN initializer includes a data re-training framework that improves the initializer's performance when faced with limited training data. The DNN initializer successfully solved 3,285 cases out of 3,899 non-converging dispatch and performed better than random forest and DC power flow initialization methods. ACPF cases not solved in this first stage are then passed through a hot-starting algorithm based on homotopy continuation with switched shunt control. The hot-starting algorithm successfully converged 416 cases out of the remaining 614 non-converging ACPF dispatch. In conclusion, the combined two-stage approach achieved a 94.9% success rate, by converging a total of 3,701 cases out of the initial 3,899 unsolved cases.

Deep learning↗

Determining Infrared Optical Constants for Dolomite using Single Angle Reflectance and Spectroscopic Ellipsometry

The optical constants, namely the real (n) and imaginary (k) parts of the complex refractive index, are of particular interest to generate the infrared (IR) spectra of liquid and solid materials in different morphologies. To obtain n/k, however, most materials are typically not found in the monolithic forms necessary to easily measure n/k, and thus require the use of other methods such as pressing powders to form planar, specularly-reflective pellets. In this work dolomite crystals are measured using fixed-angle IR reflectance spectroscopy in both 1) a monolithic form with the crystal fixed in epoxy and polished, but data are also recorded from 2) pressed-pellet forms of powders of the same mineral using the same spectroscopic protocols. First results for the two methods are compared. It was found that the measured reflectance can vary by as much as a factor of two between the dolomite crystals and the pressed powder forms. For the two-sample preparation approaches the preliminary spectra are compared and the implications and limitations of each method for determining the optical constants of given materials are discussed. Comparison to literature data suggest that polarization effects likely account for the differing amplitude results for reflectance (and hence the k -vectors): Dolomite is known to be biaxial with significantly differing ordinary and extraordinary rays; the pressed pellet method measures an ensemble of microcrystals in randomly oriented positions, whereas the single crystal maintains just one orientation relative to the optical axis.

ellipsometry, dolomite, complex refractive index, ↗