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Results for “constrained variational analysis”
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On the similarity and differences for N2 and CO on Ni
The computed dipole derivatives for the N-N and C-O stretches are found to be quite similar, while the Ni-N derivative is much larger than for the corresponding Ni-C stretch; this is in agreement with experiment. A constrained space orbital variation (CSOV) analysis shows shows that the NiN2 bonding is more similar to that in NiCO than was concluded based upon the experimental dipole derivatives and binding energy shifts.
Constraining DALECv2 using multiple data streams and ecological constraints: analysis and application
We use a variational method to assimilate multiple data streams into the terrestrial ecosystem carbon cycle model DALECv2 (Data Assimilation Linked Ecosystem Carbon). Ecological and dynamical constraints have recently been introduced to constrain unresolved components of this otherwise ill-posed problem. We recast these constraints as a multivariate Gaussian distribution to incorporate them into the variational framework and we demonstrate their advantage through a linear analysis. By using an adjoint method we study a linear approximation of the inverse problem: firstly we perform a sensitivity analysis of the different outputs under consideration, and secondly we use the concept of resolution matrices to diagnose the nature of the ill-posedness and evaluate regularisation strategies. We then study the non-linear problem with an application to real data. Finally, we propose a modification to the model: introducing a spin-up period provides us with a built-in formulation of some ecological constraints which facilitates the variational approach.
DESI DR1 Ly$α$ forest: 3D full-shape analysis and cosmological constraints
We perform an analysis of the full shapes of Lyman-$α$ (Ly$α$) forest correlation functions measured from the first data release (DR1) of the Dark Energy Spectroscopic Instrument (DESI). Our analysis focuses on measuring the Alcock-Paczynski (AP) effect and the cosmic growth rate times the amplitude of matter fluctuations in spheres of $8$$h^{-1}\text{Mpc}$, $fσ_8$. We validate our measurements using two different sets of mocks, a series of data splits, and a large set of analysis variations, which were first performed blinded. Our analysis constrains the ratio $D_M/D_H(z_\mathrm{eff})=4.525\pm0.071$, where $D_H=c/H(z)$ is the Hubble distance, $D_M$ is the transverse comoving distance, and the effective redshift is $z_\mathrm{eff}=2.33$. This is a factor of $2.4$ tighter than the Baryon Acoustic Oscillation (BAO) constraint from the same data. When combining with Ly$α$ BAO constraints from DESI DR2, we obtain the ratios $D_H(z_\mathrm{eff})/r_d=8.646\pm0.077$ and $D_M(z_\mathrm{eff})/r_d=38.90\pm0.38$, where $r_d$ is the sound horizon at the drag epoch. We also measure $fσ_8(z_\mathrm{eff}) = 0.37\; ^{+0.055}_{-0.065} \,(\mathrm{stat})\, \pm 0.033 \,(\mathrm{sys})$, but we do not use it for cosmological inference due to difficulties in its validation with mocks. In $Λ$CDM, our measurements are consistent with both cosmic microwave background (CMB) and galaxy clustering constraints. Using a nucleosynthesis prior but no CMB anisotropy information, we measure the Hubble constant to be $H_0 = 68.3\pm 1.6\;\,{\rm km\,s^{-1}\,Mpc^{-1}}$ within $Λ$CDM. Finally, we show that Ly$α$ forest AP measurements can help improve constraints on the dark energy equation of state, and are expected to play an important role in upcoming DESI analyses.
TPSAS-NF1676L-17943-DND
SAGE II used the solar occultation technique to measure atmospheric ozone for 21 years between 1984 and 2005 and has continued to play a key role in numerous international assessments. Traditionally, the determination of trends in ozone using SAGE II data has been done via time series analysis of monthly mean data within specific latitude bands. However, given the sparse sampling of SAGE II data, this will introduce temporal and/or spatial biases, particularly in the period after late 2000 when the instrument operated at half-duty cycle. Herein we present a new method for performing time series analysis of unevenly sampled data (in particular SAGE II); namely, we utilize the daily mean data and perform a simultaneous temporal and spatial analysis, making use of a Fourier series to constrain latitudinal variation. This methodology is applied to both the previous (v6.2) and current (v7.0) versions of the SAGE II data. Results are discussed that show the improvements to the data between versions 6.2 and 7.0 that make time series analysis produce reduced residuals as well as the preliminary results of the time series itself, which reveal some of the limitations in currently used proxies for the regression.
Cloud Modeling Using Field Project Data for the Study of Precipitation Processes
The use of cloud-resolving models (CRMs) in the study of precipitation process and their relation to the large-scale environment can be generally categorized into two approaches. The first approach is so called "cloud ensemble modeling". In this approach, many clouds of different size in various stages of their lifecycles can be present at any model simulation time. Large-scale effects are derived from observations and imposed into the model as the main forcing. The advantage of this approach is that the modeled convection will be forced to have the same intensity, thermodynamic budget and organization as the obserations.This approach will also allow CRMs to perform multi-day or multi-week time integrations. The second approach usually requires initial temperature and water vapor profiles that have a medium to large CAPE, and open lateral boundary conditions are used. The modeled clouds could be termed "self-forced convection". Model improvements, such as in the microphysics, are achieved using the second approach. In cloud ensemble modeling, accurate large-scale advective tendencies for temperature and water vapor are the main forcing for the CRMs. We found that the large-scale advective terms for temperature and water vapor are not always consistent, For example, large-scale forcing could indicate strong drying which would produce cooling in the model through evaporation but not contain large-scale advective heating to compensate. This discrepancy in forcing would cause differences between the observed and modeled latent heating profiles. Good measurements of other quantities (i.e., surface fluxes and radiation) are also required to perform variational objective analysis that computes and minimizes a "cost function" that constrains the difference between the large-scale advective forcing in temperature and water vapor. With self-forced convection, accurate vertical distributions of temperature, moisture (water vapor), and horizontal winds are required. The timing of the measurements relative to cloud development is crucial (i.e., prior to cloud triggering). Microphysical measurements (i.e., the cloud number concentration and size distribution) can also be used in this second approach but are of secondary importance with cloud ensemble modeling. In this paper, data collected during TRMM field campaigns (FCs; i.e., SCSMEX, LBA and KWAJEX) which were aimed at validating TRMM products (i.e., rainfall and the vertical distribution of latent heating) will be used to examine the impact of errors in the initial conditions (e.g.., soundings an large-scale forcing) on simulated rainfall distributions and brightness. Rainfall and precipitations simulated from a CRM will also be compared with those estimated by a schocastic model.
Analysis of regolith electromagnetic scattering as constrained by high resolution Earth-based measurements of the lunar microwave emission
When high resolution measurements of the phase variation of the lunar disk center brightness temperature revealed that in situ regolith electrical losses were larger than those measured on returned samples by a factor of 1.5 to 2.0 at centimeter wavelengths, the need for a refinement of the regolith model to include realistic treatment of scattering effects was identified. Two distinct scattering regimes are considered: vertial variations in dielectric constant and volume scattering due to subsurface rock fragments. Models of lunar regolith energy transport processes are now at the state for which a maximum scientific return could be realized from a lunar orbiter microwave mapping experiment. A detailed analysis, including the effects of scattering produced a set of nominal brightness temperature spectra for lunar equatorial regions, which can be used for mapping as a calibration reference for mapping variations in mineralogy and heat flow.
Jensen–Shannon divergence based novel loss functions for Bayesian neural networks
Bayesian neural networks (BNNs) are state-of-the-art machine learning methods that can naturally regularize and systematically quantify uncertainties using their stochastic parameters. Kullback–Leibler (KL) divergence-based variational inference used in BNNs suffer from unstable optimization and challenges in approximating light-tailed posteriors due to the unbounded nature of the KL divergence. To resolve these issues, we formulate a novel loss function for BNNs based on a new modification to the generalized Jensen–Shannon (JS) divergence, which is bounded. In addition, we propose a Geometric JS divergence-based loss, which is computationally efficient since it can be evaluated analytically. We found that the JS divergence-based variational inference is intractable, and hence employed a constrained optimization framework to formulate these losses. Our theoretical analysis and empirical experiments on multiple regression and classification data sets suggest that the proposed losses perform better than the KL divergence-based loss, especially when the data sets are noisy or biased. Specifically, there are approximately 5% and 8% improvements in accuracy for a noise-added CIFAR-10 dataset and a regression dataset, respectively. There is about 13% reduction in false negative predictions of a biased histopathology dataset. Additionally, we quantify and compare the uncertainty metrics for the regression and classification tasks.
Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy
Here we report a comprehensive computational study of unsupervised machine learning for extraction of chemically relevant information in X-ray absorption near edge structure (XANES) and in valence-to-core X-ray emission spectra (VtC-XES) for classification of a broad ensemble of sulphorganic molecules. By progressively decreasing the constraining assumptions of the unsupervised machine learning algorithm, moving from principal component analysis (PCA) to a variational autoencoder (VAE) to t-distributed stochastic neighbour embedding (t-SNE), we find improved sensitivity to steadily more refined chemical information. Surprisingly, when embedding the ensemble of spectra in merely two dimensions, t-SNE distinguishes not just oxidation state and general sulphur bonding environment but also the aromaticity of the bonding radical group with 87% accuracy as well as identifying even finer details in electronic structure within aromatic or aliphatic sub-classes. We find that the chemical information in XANES and VtC-XES is very similar in character and content, although they unexpectedly have different sensitivity within a given molecular class. We also discuss likely benefits from further effort with unsupervised machine learning and from the interplay between supervised and unsupervised machine learning for X-ray spectroscopies. Our overall results, i.e., the ability to reliably classify without user bias and to discover unexpected chemical signatures for XANES and VtC-XES, likely generalize to other systems as well as to other one-dimensional chemical spectroscopies.
Validating Laser-Induced Birefringence Theory with Plasma Interferometry
Intense laser beams crossing paths in plasma is theorized to induce birefringence in the medium, resulting from density and refractive index modulations that affect the polarization of incoming light. The goal of the associated experiment, conducted on Janus at Lawrence Livermore’s Jupiter Laser Facility, was to create a tunable laser-plasma waveplate to verify the relationship between dephasing angle and beam intensity, plasma density, plasma temperature, and interaction length. Interferometry analysis of the plasma channel was performed to obtain a density map and to constrain temperature measured from Thomson scattering. Various analysis techniques, including Fast Fourier transform (FFT) and two variations of fringe-counting, were tried because interferograms captured in this experiment contained unusual features such as fringe discontinuity at channel edges, saddle points, and islands. The chosen method is flexible, semi-automated, and uses a fringe tracking algorithm on a reduced image of pre-traced synthetic fringes. Ultimately, a maximum dephasing angle of 49.6° was achieved using a 1200 μm interaction length, and the experimental results appear to agree with predictions.
A Unified Theory of Fractional Nonlocal and Weighted Nonlocal Vector Calculus
Nonlocal and fractional-order models capture effects that classical partial differential equations cannot describe; for this reason, they are suitable for a broad class of engineering and scientific applications that feature multiscale or anomalous behavior. This has driven a desire for a vector calculus that includes nonlocal and fractional gradient, divergence and Laplacian type operators, as well as tools such as Green's identities, to model subsurface transport, turbulence, and conservation laws. In the literature, several independent definitions and theories of nonlocal and fractional vector calculus have been put forward. Some have been studied rigorously and in depth, while others have been introduced ad-hoc for specific applications. The goal of this work is to provide foundations for a unified vector calculus by (1) consolidating fractional vector calculus as a special case of nonlocal vector calculus, (2) relating unweighted and weighted Laplacian operators by introducing an equivalence kernel, and (3) proving a form of Green's identity to unify the corresponding variational frameworks for the resulting nonlocal volume-constrained problems. The proposed framework goes beyond the analysis of nonlocal equations by supporting new model discovery, establishing theory and interpretation for a broad class of operators, and providing useful analogues of standard tools from the classical vector calculus.
Saturn meteorology - A diagnostic assessment of thin-layer configurations for the zonal flow
Voyager imaging, infrared, and radio observations for Saturn have been recently interpreted by Smith et al. (1982) as an indication that the jet streams observed at the cloud tops extend to depths greater than the 10,000-bar level. This analysis assumes a maximum latitudinal temperature contrast of a few percent, a mean atmospheric rotation rate at depth given by Saturn's ratio period, and no variation with latitude of the bottom pressure level for the zonal flow system. These assumptions are not, however, firmly constrained by observation. The diagnostic analysis of plausible alternative configurations for Saturn's atmospheric structure demonstrates that a thin weather layer system (confined at mid to high latitudes to levels above 200 bar) cannot be excluded by any of the available observations. A quantitative estimate of the effects of moisture condensation (including the differentiation of mean molecular weight) suggests that these might provide the buoyancy contrasts necessary to support a thin-layer flow provided that Saturn's outer envelope is enriched approximately 10 times in water abundance relative to a solar composition atmosphere and strongly differentiated with latitude at the condensation level.
A decoupled recursive approach for constrained flexible multibody system dynamics
A variational-vector calculus approach is employed to derive a recursive formulation for dynamic analysis of flexible multibody systems. Kinematic relationships for adjacent flexible bodies are derived in a companion paper, using a state vector notation that represents translational and rotational components simultaneously. Cartesian generalized coordinates are assigned for all body and joint reference frames, to explicitly formulate deformation kinematics under small deformation kinematics and an efficient flexible dynamics recursive algorithm is developed. Dynamic analysis of a closed loop robot is performed to illustrate efficiency of the algorithm.
Towards a Unified theory of Fractional and Nonlocal Vector Calculus
Nonlocal and fractional-order models capture effects that classical partial differential equations cannot describe; for this reason, they are suitable for a broad class of engineering and scientific applications that feature multiscale or anomalous behavior. This has driven a desire for a vector calculus that includes nonlocal and fractional gradient, divergence and Laplacian type operators, as well as tools such as Green’s identities, to model subsurface transport, turbulence, and conservation laws. In the literature, several independent definitions and theories of nonlocal and fractional vector calculus have been put forward. Some have been studied rigorously and in depth, while others have been introduced ad-hoc for specific applications. The goal of this work is to provide foundations for a unified vector calculus by (1) consolidating fractional vector calculus as a special case of nonlocal vector calculus, (2) relating unweighted and weighted Laplacian operators by introducing an equivalence kernel, and (3) proving a form of Green’s identity to unify the corresponding variational frameworks for the resulting nonlocal volume-constrained problems. Here, the proposed framework goes beyond the analysis of nonlocal equations by supporting new model discovery, establishing theory and interpretation for a broad class of operators, and providing useful analogues of standard tools from the classical vector calculus.
A Variational Analysis of Divergence Profiles Based upon Column-Integrated Mass, Moisture and Energetic Constraints with Satellite-Derived Boundary Fluxes
A diagnostic study is made of the mean global divergent circulation based upon a constrained least action principle that minimizes column-integrated divergent kinetic energy subject to constraints on mass, moisture, available potential energy (ape) and total kinetic energy. The concept of gross moist stability was incorporated in the prescription of Lagrange weight function associated with the ape constraint in order to simulate the net effects of cumulus convective heating in the tropics. The variational analyses were validated satisfactorily with the original NCEP/NCAR-reanalysis divergence fields for the Septembers of 1987 and 1988. Further analyses show that in the tropical ascending regions, the analyzed divergences are dominated by the mass and ape constraints; the moisture constraint is implicitly satisfied while the kinetic energy constraint is highly dependent on the ape constraint. In the subtropical descending regions, the analyzed divergences are dominated by the mass, moisture and kinetic energy constraints; the ape constraint is implicitly satisfied. When the constraint integrals were blended with the satellite-derived boundary flux data from GPCP precipitation and ERBE/SRB radiation estimates, the newly analyzed divergences are significantly stronger than the reanalysis divergences in the areas where the estimates of precipitation rates are higher. With few exceptions, the increases in upper-layer divergences are coupled with nearly equal increases in lower-layer convergences.