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At least 415 records · Page 23

An Ensemble Score Filter for Tracking High-Dimensional Nonlinear Dynamical Systems

We propose an ensemble score filter (EnSF) for solving high-dimensional nonlinear filtering problems with superior accuracy. A major drawback of existing filtering methods, e.g., particle filters or ensemble Kalman filters, is the low accuracy in handling high-dimensional and highly nonlinear problems. EnSF attacks this challenge by exploiting the score-based diffusion model, defined in a pseudo-temporal domain, to characterizing the evolution of the filtering density. EnSF stores the information of the recursively updated filtering density function in the score function, in stead of storing the information in a set of finite Monte Carlo samples (used in particle filters and ensemble Kalman filters). Unlike existing diffusion models that train neural networks to approximate the score function, we develop a training-free score estimation that uses mini-batch-based Monte Carlo estimator to directly approximate the score function at any pseudo-spatial-temporal location, which provides sufficient accuracy in solving high-dimensional nonlinear problems as well as saves tremendous amount of time spent on training neural networks. Another essential aspect of EnSF is its analytical update step, gradually incorporating data information into the score function, which is crucial in mitigating the degeneracy issue faced when dealing with very high-dimensional nonlinear filtering problems. High-dimensional Lorenz systems are used to demonstrate the performance of our method. EnSF provides surprisingly impressive performance in reliably tracking extremely high-dimensional Lorenz systems (up to 1,000,000 dimension) with highly nonlinear observation processes, which is a well-known challenging problem for existing filtering methods.

97 MATHEMATICS AND COMPUTING↗

Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation

The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation functionals for Kohn-Sham density functional theory. Despite this, the use of methods that explicitly remove SIE from approximate density functionals is scarce in the literature due to their relatively high computational cost and lack of consistent improvement over standard modern functionals. Here, we assess the performance of a novel approach recently proposed by Pederson, Ruzsinszky, and Perdew for performing self-interaction free calculations in density functional theory based on Fermi-orbitals. To this end, we employ test sets consisting of reaction energies that are considered particularly sensitive to SIE. We found that the parameter-free Fermi-Löwdin orbital self-interaction correction method combined with standard local spin density approximation (LSDA) and Perdew-Burke-Ernzerhof (PBE) functionals gives a much better estimate of reaction energies compared to their parent LSDA and PBE functionals for most of the reactions in these two sets. They also perform on par with the global PBE0 and range-separated LC-ωPBE hybrids, which partially eliminate the SIE by including Hartree-Fock exchange. This shows the potential of the Fermi-Löwdin orbital self-interaction corrected (FLOSIC) method for practical density functional calculations without SIE.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

THE NEXT GENERATION VIRGO CLUSTER SURVEY. XV. THE PHOTOMETRIC REDSHIFT ESTIMATION FOR BACKGROUND SOURCES

The Next Generation Virgo Cluster Survey (NGVS) is an optical imaging survey covering 104 deg{sup 2} centered on the Virgo cluster. Currently, the complete survey area has been observed in the u*giz bands and one third in the r band. We present the photometric redshift estimation for the NGVS background sources. After a dedicated data reduction, we perform accurate photometry, with special attention to precise color measurements through point-spread function homogenization. We then estimate the photometric redshifts with the Le Phare and BPZ codes. We add a new prior that extends to i {sub AB} = 12.5 mag. When using the u* griz bands, our photometric redshifts for 15.5 mag ≤ i ≲ 23 mag or z {sub phot} ≲ 1 galaxies have a bias |Δz| < 0.02, less than 5% outliers, a scatter σ{sub outl.rej.}, and an individual error on z {sub phot} that increases with magnitude (from 0.02 to 0.05 and from 0.03 to 0.10, respectively). When using the u*giz bands over the same magnitude and redshift range, the lack of the r band increases the uncertainties in the 0.3 ≲ z {sub phot} ≲ 0.8 range (–0.05 < Δz < –0.02, σ{sub outl.rej} ∼ 0.06, 10%-15% outliers, and z {sub phot.err.} ∼ 0.15). We also present a joint analysis of the photometric redshift accuracy as a function of redshift and magnitude. We assess the quality of our photometric redshifts by comparison to spectroscopic samples and by verifying that the angular auto- and cross-correlation function w(θ) of the entire NGVS photometric redshift sample across redshift bins is in agreement with the expectations.

79 ASTRONOMY AND ASTROPHYSICS↗

Using the electron localization function to correct for confinement physics in semi-local density functional theory

We have previously proposed that further improved functionals for density functional theory can be constructed based on the Armiento-Mattsson subsystem functional scheme if, in addition to the uniform electron gas and surface models used in the Armiento-Mattsson 2005 functional, a model for the strongly confined electron gas is also added. However, of central importance for this scheme is an index that identifies regions in space where the correction provided by the confined electron gas should be applied. The electron localization function (ELF) is a well-known indicator of strongly localized electrons. We use a model of a confined electron gas based on the harmonic oscillator to show that regions with high ELF directly coincide with regions where common exchange energy functionals have large errors. This suggests that the harmonic oscillator model together with an index based on the ELF provides the crucial ingredients for future improved semi-local functionals. For a practical illustration of how the proposed scheme is intended to work for a physical system we discuss monoclinic cupric oxide, CuO. A thorough discussion of this system leads us to promote the cell geometry of CuO as a useful benchmark for future semi-local functionals. Very high ELF values are found in a shell around the O ions, and take its maximum value along the Cu–O directions. An estimate of the exchange functional error from the effect of electron confinement in these regions suggests a magnitude and sign that could account for the error in cell geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Pion structure function from leading neutron electroproduction and SU(2) flavor asymmetry

In this paper, we examine the efficacy of pion exchange models to simultaneously describe leading neutron electroproduction at HERA and the $\bar{d}-\bar{u}$ flavor asymmetry in the proton. A detailed $\chi^2$ analysis of the ZEUS and H1 cross sections, when combined with constraints on the pion flux from Drell-Yan data, allows regions of applicability of one-pion exchange to be delineated. The analysis disfavors several models of the pion flux used in the literature, and yields an improved extraction of the pion structure function and its uncertainties at parton momentum fractions in the pion of $4 \times 10^{-4} \lesssim x_\pi \lesssim 0.05$ at a scale of $Q^2$=10 GeV$^2$. Also, we provide estimates for leading proton structure functions in upcoming tagged deep-inelastic scattering experiments on the deuteron with forward protons, based on the fit results, at Jefferson Lab.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Notes on the Codimension One Conjecture in the Operator Corona Theorem

Answering a question of S. R. Treil (2004), for every δ, 0 < δ < 1, we construct examples of contractions whose characteristic function F ∈ H{sup ∞}(ε →ε{sub ∗}) satisfies the conditions ‖F(z)x‖ ≥ δ‖x‖ and dim ε{sub ∗} ⊝ F(z)ε = 1 for every z ∈ 𝔻, x ∈ ε, but is not left invertible. In addition, we show that the condition where is the trace class of operators, which is sufficient for the left invertibility of an operatorvalued function F satisfying the estimate ‖F(z)x‖ ≥ δ‖x‖ for every z ∈ 𝔻, x ∈ ε, with some δ > 0 (Treil, 2004), is necessary for the left invertibility of an inner function F such that dim ε{sub ∗} ⊝ F(z)ε < ∞ for some z ∈ 𝔻.

97 MATHEMATICS AND COMPUTING↗

Estimated timescales for wet deposition of organic compounds as a function of Henry's law constants

Atmospheric organic compounds may deposit to Earth's surfaces via dry deposition, driven by concentration gradients, and wet deposition, driven by the scavenging of compounds by precipitation. Their removal by deposition has downstream impacts on concentrations of secondary organic aerosol by removing potential aerosol precursors that would otherwise oxidize to form particulate matter. The impact of deposition processes can consequently be considered as competition between rates of oxidation and deposition, but timescales for deposition are not well constrained. While timescales for dry deposition have been estimated and experimentally validated in the past, understanding of wet deposition of organics is still very limited. In this work, we estimate the wet deposition timescale for gas-phase organic compounds in the atmosphere as a function of Henry's law constants, H, using real-world precipitation frequency and size distributions at five globally-distributed sites. The wet deposition timescale decreases significantly with the increase of H until reaching a stable minimum for compounds with H > 10 5 M per atm. We estimate that the median wet deposition timescale for highly soluble gases is approximately 5 hours during a continuous rain event for all sites. However, median estimated timescales ranged from 80 to 200 hours, depending on location. Timescales are found to depend primarily on the frequency and duration of precipitation events rather than their intensity or size characteristics. Based on these data, we demonstrate that timescales for wet deposition of gases can be estimated at any given location using only basic precipitation information, without detailed or high-precision measurements.

54 ENVIRONMENTAL SCIENCES↗

Metalearners for estimating heterogeneous treatment effects using machine learning

There is growing interest in estimating and analyzing heterogeneous treatment effects in experimental and observational studies. We describe a number of metaalgorithms that can take advantage of any supervised learning or regression method in machine learning and statistics to estimate the conditional average treatment effect (CATE) function. Metaalgorithms build on base algorithms—such as random forests (RFs), Bayesian additive regression trees (BARTs), or neural networks—to estimate the CATE, a function that the base algorithms are not designed to estimate directly. We introduce a metaalgorithm, the X-learner, that is provably efficient when the number of units in one treatment group is much larger than in the other and can exploit structural properties of the CATE function. For example, if the CATE function is linear and the response functions in treatment and control are Lipschitz-continuous, the X-learner can still achieve the parametric rate under regularity conditions. We then introduce versions of the X-learner that use RF and BART as base learners. In extensive simulation studies, the X-learner performs favorably, although none of the metalearners is uniformly the best. In two persuasion field experiments from political science, we demonstrate how our X-learner can be used to target treatment regimes and to shed light on underlying mechanisms. A software package is provided that implements our methods.

42 ENGINEERING↗

Searching for primordial non-Gaussianity in Planck CMB maps using a combined estimator

The extensive search for deviations from Gaussianity in cosmic microwave background radiation (CMB) data is very important due to the information about the very early moments of the universe encoded there. Recent analyses from Planck CMB data do not exclude the presence of non-Gaussianity of small amplitude, although they are consistent with the Gaussian hypothesis. The use of different techniques is essential to provide information about types and amplitudes of non-Gaussianities in the CMB data. In particular, we find interesting to construct an estimator based upon the combination of two powerful statistical tools that appears to be sensitive enough to detect tiny deviations from Gaussianity in CMB maps. This estimator combines the Minkowski functionals with a Neural Network, maximizing a tool widely used to study non-Gaussian signals with a reinforcement of another tool designed to identify patterns in a data set. We test our estimator by analyzing simulated CMB maps contaminated with different amounts of local primordial non-Gaussianity quantified by the dimensionless parameter f{sub NL}. We apply it to these sets of CMB maps and find ∼> 98% of chance of positive detection, even for small intensity local non-Gaussianity like f{sub NL} = 38±18, the current limit from Planck data for large angular scales. Additionally, we test the suitability to distinguish between primary and secondary non-Gaussianities: first we train the Neural Network with two sets, one of nearly Gaussian CMB maps (|f{sub NL}| ≤ 10) but contaminated with realistic inhomogeneous Planck noise (i.e., secondary non-Gaussianity) and the other of non-Gaussian CMB maps, that is, maps endowed with weak primordial non-Gaussianity (28 ≤ f{sub NL} ≤ 48); after that we test an ensemble composed of CMB maps either with one of these non-Gaussian contaminations, and find out that our method successfully classifies ∼ 95% of the tested maps as being CMB maps containing primordial or secondary non-Gaussianity. Furthermore, we analyze the foreground-cleaned Planck maps obtaining constraints for non-Gaussianity at large-angles that are in good agreement with recent constraints. Finally, we also test the robustness of our estimator including cut-sky masks and realistic noise maps measured by Planck, obtaining successful results as well.

79 ASTRONOMY AND ASTROPHYSICS↗

Proposing the prospects of Ti 3 CN transition metal carbides (MXenes) as anodes of Li-ion batteries: a DFT study

A two-dimensional (2D) transition metal carbonitride (MXenes) with a formula of Ti3CN as an anode of a lithium-ion battery (LIB) has been proposed in this work. The mechanism of Li+ adsorption and diffusion on the surface of Ti3CN and Ti3CNT2 (T = F, O, and OH functional groups) was studied to estimate the potential application of Ti3CN as an anode material by density functional theory (DFT) and DFT+U computations. For Ti3CNT2 (T = O, F, OH), the value of Li diffusion barriers is from 0.2 eV to 0.3 eV. On the basis of our results, we can know that Li prefers adsorption on the nitrogen side for Ti3CN in the absence of functional groups and tends to adsorb on the carbon side for Ti3CNT2 (T = O, F, OH). This phenomenon can be explained by Bader charge population analysis. For Ti3CNF2, Li–F formed a six-membered ring with increasing Li concentration, thereby making the system more stable. This work contributes to offering perspectives for carbonitride systems (MXenes) as LIB anodes.

Chen, Xingzhu↗

Quasar Identification Using Multivariate Probability Density Estimated from Nonparametric Conditional Probabilities

Nonparametric estimation for a probability density function that describes multivariate data has typically been addressed by kernel density estimation (KDE). A novel density estimator recently developed by Farmer and Jacobs offers an alternative high-throughput automated approach to univariate nonparametric density estimation based on maximum entropy and order statistics, improving accuracy over univariate KDE. This article presents an extension of the single variable case to multiple variables. The univariate estimator is used to recursively calculate a product array of one-dimensional conditional probabilities. In combination with interpolation methods, a complete joint probability density estimate is generated for multiple variables. Good accuracy and speed performance in synthetic data are demonstrated by a numerical study using known distributions over a range of sample sizes from 100 to 10 6 for two to six variables. Performance in terms of speed and accuracy is compared to KDE. The multivariate density estimate developed here tends to perform better as the number of samples and/or variables increases. As an example application, measurements are analyzed over five filters of photometric data from the Sloan Digital Sky Survey Data Release 17. The multivariate estimation is used to form the basis for a binary classifier that distinguishes quasars from galaxies and stars with up to 94% accuracy.

79 ASTRONOMY AND ASTROPHYSICS↗

Qualitative trend analysis based on a mixed-integer representation

Shape constrained spline fitting is a useful method to impose prior knowledge onto flexible semi-parametric models during parameter estimation. Most typically, the function shape is imposed through order restrictions on the regression coefficients. The intended shape is considered known or selected based on heuristic rules. In this study, we present a method to estimate the optimal set of order restrictions to segment a univariate data series into episodes with distinct shapes. This is also known as the qualitative trend analysis (QTA) problem. The obtained solution uses a trade-off between lack-of-fit and model complexity. Further, our practical implementation takes inspiration from the generalized order restricted information criterion (GORIC) for inequality-constrained model selection. From this, one learns (a) that QTA can be formulated as a mixed-integer quadratic program (MIQP) and (b) that the newly proposed mixed order restricted information criterion (MORIC) enables optimal segmentation. This is illustrated through didactic case studies.

42 ENGINEERING↗

On the Stability Analysis of Astrophysical Cooling Functions

To model the temperature evolution of optically thin astrophysical environments at MHD scales, radiative and collisional cooling rates are typically either pretabulated or fit into a functional form and then input into MHD codes as a radiative loss function. Thermal balance requires estimates of the analogous heating rates, which are harder to calculate, and due to uncertainties in the underlying dissipative heating processes these rates are often simply parameterized. The resulting net cooling function defines an equilibrium curve that varies with density and temperature. Such cooling functions can make the gas prone to thermal instability (TI), which will cause departures from equilibrium. There has been no systematic study of thermally unstable parameter space for nonequilibrium states. Motivated by our recent finding that there is a related linear instability, catastrophic cooling instability, that can dominate over TI, here we carry out such a study. We show that Balbus instability criteria for TI can be used to define a critical cooling rate, Λ c , that permits a nonequilibrium analysis of cooling functions through the mapping of TI zones. We furthermore illustrate how thermal conduction modifies the shape of TI zones. Upon applying a Λ c -based stability analysis to coronal loop simulations, we find that loops undergoing periodic episodes of coronal rain formation are linearly unstable to catastrophic cooling instability, while TI is stabilized by thermal conduction.

79 ASTRONOMY AND ASTROPHYSICS↗

Elastic functional changepoint detection of climate impacts from localized sources

Detecting changepoints in functional data has become an important problem as interest in monitoring of climate phenomenon has increased, where the data is functional in nature. Here, the observed data often contains both amplitude (y-axis) and phase (x-axis) variability. If not accounted for properly, true changepoints may be undetected, and the estimated underlying mean change functions will be incorrect. In this article, an elastic functional changepoint method is developed which properly accounts for these types of variability. The method can detect amplitude and phase changepoints which current methods in the literature do not, as they focus solely on the amplitude changepoint. This method can easily be implemented using the functions directly or can be computed via functional principal component analysis to ease the computational burden. We apply the method and its nonelastic competitors to both simulated data and observed data to show its efficiency in handling data with phase variation with both amplitude and phase changepoints. We use the method to evaluate potential changes in stratospheric temperature due to the eruption of Mt. Pinatubo in the Philippines in June 1991. Using an epidemic changepoint model, we find evidence of a increase in stratospheric temperature during a period that contains the immediate aftermath of Mt. Pinatubo, with most detected changepoints occurring in the tropics as expected.

54 ENVIRONMENTAL SCIENCES↗

Effects of exposure estimation errors on estimated exposure-response relations for PM2.5

Highlights: • Recent literature has identified associations between concentrations of fine particulate matter (PM2.5) in ambient air and adverse health effects at estimated exposure concentrations below current air ambient quality standards. • The models and analyses used do not usually quantify uncertainty about exposure estimates. • Realistic errors in exposure estimates can be estimated from available air quality monitoring stations by predicting concentrations at each station from concentrations at neighboring stations. • Exposure estimation errors are large enough to obscure low-dose nonlinearities or thresholds in the true concentration-response (C-R) function, artificially making them appear to be linear at low doses. • Better estimates of C-R functions will require modeling exposure distributions and estimation errors, rather than just estimating average exposure concentrations. Associations between fine particulate matter (PM2.5) exposure concentrations and a wide variety of undesirable outcomes, from autism and auto theft to elderly mortality, suicide, and violent crime, have been widely reported. Influential articles have argued that reducing National Ambient Air Quality Standards for PM2.5 is desirable to reduce these outcomes. Yet, other studies have found that reducing black smoke and other particulate matter by as much as 70% and dozens of micrograms per cubic meter has not detectably affected all-cause mortality rates even after decades, despite strong, statistically significant positive exposure concentration-response (C-R) associations between them. This paper examines whether this disconnect between association and causation might be explained in part by ignored estimation errors in estimated exposure concentrations. We use EPA air quality monitor data from the Los Angeles area of California to examine the shapes of estimated C-R functions for PM2.5 when the true C-R functions are assumed to be step functions with well-defined response thresholds. The estimated C-R functions mistakenly show risk as smoothly increasing with concentrations even well below the response thresholds, thus incorrectly predicting substantial risk reductions from reductions in concentrations that do not affect health risks. We conclude that ignored estimation errors obscure the shapes of true C-R functions, including possible thresholds, possibly leading to unrealistic predictions of the changes in risk caused by changing exposures. Instead of estimating improvements in public health per unit reduction (e.g., per 10 µg/m{sup 3} decrease) in average PM2.5 concentrations, it may be essential to consider how interventions change the distributions of exposure concentrations.

54 ENVIRONMENTAL SCIENCES↗

Quark Sivers Function at Small-$x$: Leading contribution from the Spin-Dependent Odderon

We present the calculation of the leading contribution to the quark Sivers function at small-Bjorken x as in [1]. This calculation uses the high energy scattering approximation and operator formalism developed in [2,3] to obtain a dominant contribution to the quark Sivers function coming from the spin-dependent odderon, in agreement with the results of [4]. We then calculate this dominant contribution in the diquark model of the proton to obtain a small-x estimate for the Sivers function.

Santiago, M. Gabriel↗