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At least 721 records · Page 40

Learning nonlinear operators via DeepONet based on the universal approximation theorem of operators

It is widely known that neural networks (NNs) are universal approximators of continuous functions. However, a less known but powerful result is that a NN with a single hidden layer can accurately approximate any nonlinear continuous operator. This universal approximation theorem of operators is suggestive of the structure and potential of deep neural networks (DNNs) in learning continuous operators or complex systems from streams of scattered data. Here, in this work, we thus extend this theorem to DNNs. We design a new network with small generalization error, the deep operator network (DeepONet), which consists of a DNN for encoding the discrete input function space (branch net) and another DNN for encoding the domain of the output functions (trunk net). We demonstrate that DeepONet can learn various explicit operators, such as integrals and fractional Laplacians, as well as implicit operators that represent deterministic and stochastic differential equations. We study different formulations of the input function space and its effect on the generalization error for 16 different diverse applications.

97 MATHEMATICS AND COMPUTING↗

Oscillator strengths and collision strengths for S v

Observations of the optical extreme-ultraviolet spectrum of the Jupiter planetary system during the Voyager space mission revealed bright emission lines of some sulfur ions. The spectra of the torus at the orbit of Io are likely to contain S V lines. The described investigation provides oscillator strengths and collision strengths for the first four UV lines. The collision strengths from the ground state to four other excited states are also obtained. Use is made of a two-state calculation which is checked for convergence for some transitions by employing a three-state or a four-state approximation. Target wave functions for S V are calculated so that the oscillator strengths calculated in dipole length and dipole velocity approximations agree within 5%.

Van Wyngaarden, W. L.↗

Mini AERCam Inspection Robot for Human Space Missions

The Engineering Directorate of NASA Johnson Space Center has developed a nanosatellite-class free-flyer intended for future external inspection and remote viewing of human spacecraft. The Miniature Autonomous Extravehicular Robotic Camera (Mini AERCam) technology demonstration unit has been integrated into the approximate form and function of a flight system. The spherical Mini AERCam free flyer is 7.5 inches in diameter and weighs approximately 10 pounds, yet it incorporates significant additional capabilities compared to the 35 pound, 14 inch AERCam Sprint that flew as a Shuttle flight experiment in 1997. Mini AERCam hosts a full suite of miniaturized avionics, instrumentation, communications, navigation, imaging, power, and propulsion subsystems, including digital video cameras and a high resolution still image camera. The vehicle is designed for either remotely piloted operations or supervised autonomous operations including automatic stationkeeping and point-to-point maneuvering. Mini AERCam is designed to fulfill the unique requirements and constraints associated with using a free flyer to perform external inspections and remote viewing of human spacecraft operations. This paper describes the application of Mini AERCam for stand-alone spacecraft inspection, as well as for roles on teams of humans and robots conducting future space exploration missions.

Fredrickson, Steven E.↗

Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors

Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d, and 5d metals using nonempirical semilocal density functionals for the exchange-correlation energy: the local-density approximation (LDA), two generalized gradient approximations or GGAs [Perdew-Burke-Ernzerhof (PBE) and PBE for solids (PBEsol)], and a meta-GGA [strongly constrained and appropriately normed (SCAN) functional]. The typical error pattern (as found earlier for free molecules and for free transition-metal surfaces), in which results improve from LDA to PBE or PBEsol to SCAN, due to the satisfaction of more exact constraints, is not found here. Instead, for CO adsorption on transition-metal surfaces, we find that, while SCAN overbinds much less than LDA, it overbinds slightly more than PBE. Moreover, the tested functionals often predict the wrong adsorption site, as first pointed out for LDA and GGA in the CO/Pt (111) puzzle. This abnormal pattern leads us to suspect that the errors of PBE and SCAN for this problem are density-driven self-interaction errors associated with incorrect charge transfer between molecule and metal surface. We point out that, by the variational principle, overbinding by an approximate functional would be reduced if that functional were applied not to its self-consistent density for the adsorbed system but to an exact or more correct density for that system. Finally, we show for CO on Pt(111) that the site preference is corrected and the adsorption energy is improved for the PBE functional by using not the self-consistent PBE density but a PBE+U density. The resulting correction to the PBE total energy is much larger for the adsorbed system than for its desorbed components, showing that the error is in the density of the adsorbed system. Furthermore, this seems to solve the Feibelman 2001 CO/Pt(111) puzzle, in principle if not fully in practice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

APPRENTICE

SF-19-096 In this software, there are multiple approaches to compute approximations to multivariate functions. This includes: (a) an approach that builds on Stieltjes process to efficiently compute the coefficients of the rational approximation, (b) an approach that is based on an optimization formulation to get pole-free coefficients of the rational approximation and (c) approaches that finds the coefficients of rational and polynomial approximations by finding the linear least-squares solution using singular value decomposition.

KRISNAMOORTHY, MOHAN↗

Entropy Pair Functional Theory: Direct Entropy Evaluation Spanning Phase Transitions

We prove that, within the class of pair potential Hamiltonians, the excess entropy is a universal, temperature-independent functional of the density and pair correlation function. This result extends Henderson’s theorem, which states that the free energy is a temperature dependent functional of the density and pair correlation. The stationarity and concavity of the excess entropy functional are discussed and related to the Gibbs–Bugoliubov inequality and to the free energy. We apply the Kirkwood approximation, which is commonly used for fluids, to both fluids and solids. Approximate excess entropy functionals are developed and compared to results from thermodynamic integration. The pair functional approach gives the absolute entropy and free energy based on simulation output at a single temperature without thermodynamic integration. We argue that a functional of the type, which is strictly applicable to pair potentials, is also suitable for first principles calculation of free energies from Born–Oppenheimer molecular dynamics performed at a single temperature. In conclusion, this advancement has the potential to reduce the evaluation the free energy to a simple modification to any procedure that evaluates the energy and the pair correlation function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The joint far-infrared-optical luminosity function for spiral galaxies and data for the Abell 400 and Cancer clusters

Visual and IRAS data for an optically selected sample of 183 late-type galaxies are compiled in tables and graphs and analyzed in detail to determine the joint FIR-optical luminosity function Psi from the FIR/blue luminosity ratio, r = L(FIR)/L(B). It is found that Psi can be approximated by a function of a single variable psi(r-prime), where r-prime is defined as r times L(B)/L(asterisk) exp -delta, with L(asterisk) a constant and delta = about 0.08. A lognormal curve peaking at r-prime = 0.35 and with dispersion of 0.28 is shown to give a good fit to psi(r-prime). From a lack of galaxies with very low r-prime in the present sample it is inferred that there are few spiral galaxies with low interstellar-dust abundances. Also included are data on the distribution function of r-prime for the more distant clusters Abell 400 and Cancer.

Corbelli, Edvige↗

Weakly coupled alternating S = 1 2 chains in the distorted honeycomb lattice compound Na 2 Cu 2 TeO 6

Spin- 1 2 chains with alternating antiferromagnetic (AF) and ferromagnetic (FM) couplings exhibit quantum entanglement as the integer-spin Haldane chains and might be similarly utilized for quantum computations. Such alternating AF-FM chains have been proposed to be realized in the distorted honeycomb lattice compound Na 2 Cu 2 TeO 6 , but to confirm this picture a comprehensive understanding of the exchange interactions including terms outside of the idealized model is required. Here, we employ neutron scattering to study the spin dynamics in Na 2 Cu 2 TeO 6 and accurately determine the coupling strengths through the random phase approximation and density functional theory approaches. We find the AF and FM intrachain couplings are the dominant terms in the spin Hamiltonian, while the interchain couplings are AF but perturbative. This hierarchy in the coupling strengths and the alternating signs of the intrachain couplings can be understood through their different exchange paths. Our results establish Na 2 Cu 2 TeO 6 as a weakly coupled alternating AF-FM chain compound and reveal the robustness of the gapped ground state in alternating chains under weak interchain couplings.

1-dimensional spin chains↗

Improvement of Raman lidar algorithm for quantifying aerosol extinction

Aerosols are particles of different composition and origin and influence the formation of clouds which are important in atmospheric radiative balance. At the present there is high uncertainty on the effect of aerosols on climate and this is mainly due to the fact that aerosol presence in the atmosphere can be highly variable in space and time. Monitoring of the aerosols in the atmosphere is necessary to better understanding many of these uncertainties. A lidar (an instrument that uses light to detect the extent of atmospheric aerosol loading) can be particularly useful to monitor aerosols in the atmosphere since it is capable to record the scattered intensity as a function of altitude from molecules and aerosols. One lidar method (the Raman lidar) makes use of the different wavelength changes that occur when light interacts with the varying chemistry and structure of atmospheric aerosols. One quantity that is indicative of aerosol presence is the aerosol extinction which quantifies the amount of attenuation (removal of photons), due to scattering, that light undergoes when propagating in the atmosphere. It can be directly measured with a Raman lidar using the wavelength dependence of the received signal. In order to calculate aerosol extinction from Raman scattering data it is necessary to evaluate the rate of change (derivative) of a Raman signal with respect to altitude. Since derivatives are defined for continuous functions, they cannot be performed directly on the experimental data which are not continuous. The most popular technique to find the functional behavior of experimental data is the least-square fit. This procedure allows finding a polynomial function which better approximate the experimental data. The typical approach in the lidar community is to make an a priori assumption about the functional behavior of the data in order to calculate the derivative. It has been shown in previous work that the use of the chi-square technique to determine the most likely functional behavior of the data prior to actually calculating the derivative eliminates the need for making a priori assumptions. We note that the a priori choice of a model itself can lead to larger uncertainties as compared to the method that is validated here. In this manuscript, the chi-square technique that determines the most likely functional behavior is validated through numerical simulation and by application to a large body of Raman lidar measurements. In general, we show that the chi-square approach to evaluate aerosol extinction yields lower extinction uncertainty than the traditional technique. We also use the technique to study the feasibility of developing a general characterization of the extinction uncertainty that could permit the uncertainty in Raman lidar aerosol extinction measurements to be estimated accurately without the use of the chi-square technique.

Russo, Felicita↗

Dynamics and control of high precision magnetically levitated vibration isolation systems

Vibration control of flexible structures has received a great deal of interest in recent years. Several authors have investigated this topic in the areas of robot manipulators, space structures, and flexible rotors. Key issues associated with the dynamics and control of vibration isolation systems are addressed. Among other important issues to consider in the control of such systems, the location and number of actuators and sensors are essential to effectively control and suppress vibration. We first address the selection of proper actuator and sensor locations leading to a controllable and observable system. The Rayleigh-Ritz modal analysis method is used to develop a lumped-parameter model of a flexible vibration isolation table top. This model is then used to investigate the system's controllability and observability including the coupling effects introduced by the magnetic bearing. This analysis results in necessary and sufficient conditions for proper selection of actuator and sensor locations. These locations are also important for both controller system's complexity and stability of point of views. A favorable pole-zero plot of the open loop transfer functions is presented. Necessary and sufficient conditions for reducing the controller complexity are derived. The results are illustrated by examples using approximate mode shape functions.

Youcef-Toumi, K.↗

Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations

It has been known for more than a decade that the gauge variance of the kinetic energy density τ leads to additional terms in the magnetic orbital rotation Hessian used in linear-response time-dependent density functional theory (TDDFT), affecting excitation energies obtained with τ-dependent exchange–correlation functionals. While previous investigations found that a correction scheme based on the paramagnetic current density has a small effect on benchmark results, we report more pronounced effects here, in particular, for the popular M06-2X functional and for some other meta-generalized gradient approximations (mGGAs). In the first part of this communication, this is shown by a reassessment of a set of five Ni(II) complexes for which a previous benchmark study that did not impose gauge invariance has found surprisingly large errors for excitation energies obtained with M06-2X. These errors are more than halved by restoring gauge invariance. The variable importance of imposing gauge invariance for different mGGA-based functionals can be rationalized by the derivative of the mGGA exchange energy integrand with respect to τ. In the second part, a large set of valence excitations in small main-group molecules is analyzed. For M06-2X, several selected n → π* and π→π$^{*}_{⊥}$ excitations are heavily gauge-dependent with average changes of –0.17 and –0.28 eV, respectively, while π→π$^{*}_{∥}$ excitations are marginally affected (–0.04 eV). Similar patterns, but of the opposite signs, are found for SCAN0. Here, the results suggest that reevaluation of previous gauge variant TDDFT results based on M06-2X and other mGGA functionals is warranted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Diffusion-Model-Assisted Supervised Learning of Generative Models for Density Estimation

Here, we present a supervised learning framework of training generative models for density estimation. Generative models, including generative adversarial networks (GANs), normalizing flows, and variational auto-encoders (VAEs), are usually considered as unsupervised learning models, because labeled data are usually unavailable for training. Despite the success of the generative models, there are several issues with the unsupervised training, e.g., requirement of reversible architectures, vanishing gradients, and training instability. To enable supervised learning in generative models, we utilize the score-based diffusion model to generate labeled data. Unlike existing diffusion models that train neural networks to learn the score function, we develop a training-free score estimation method. This approach uses mini-batch-based Monte Carlo estimators to directly approximate the score function at any spatial-temporal location in solving an ordinary differential equation (ODE), corresponding to the reverse-time stochastic differential equation (SDE). This approach can offer both high accuracy and substantial time savings in neural network training. Once the labeled data are generated, we can train a simple, fully connected neural network to learn the generative model in the supervised manner. Compared with existing normalizing flow models, our method does not require the use of reversible neural networks and avoids the computation of the Jacobian matrix. Compared with existing diffusion models, our method does not need to solve the reverse-time SDE to generate new samples. As a result, the sampling efficiency is significantly improved. We demonstrate the performance of our method by applying it to a set of 2D datasets as well as real data from the University of California Irvine (UCI) repository.

97 MATHEMATICS AND COMPUTING↗

Generative Vulnerability Assessment for Cyber-Physical Systems

Cyber-physical systems (CPS) are highly susceptible to malicious attacks due to their complex dynamics and interconnectivity. A comprehensive understanding of their vulnerabilities is essential for designing effective resilience measures. This paper presents a data-driven attack generative system for evaluating the vulnerability of CPS. The proposed approach formulates the vulnerability assessment problem as determining the feasibility of a specific attack set based on two boundary functions that represent the effectiveness and stealthiness of attacks. The attack generative model is trained using a custom loss function, with two universal approximators designed to learn the effectiveness and stealthiness functions simultaneously. Theoretical results for successful generation and asymptotic convergence of the resulting training algorithm are given. As a result, the proposed approach is evaluated via numerical simulation of an IEEE 14-bus system and gas pipeline systems, demonstrating its viability in learning how to attack nonlinear CPS and identify potential vulnerabilities.

Computer systems organization↗

A correlative comparison of the ring current and auroral electrojects usig geomagnetic indices

From a study of the 21 largest geomagnetic storms during solar cycle 21, a strong correlation is established between the ring current index Dst and the time-weighted accumulation of the 1-hour auroral electrojets indices, AE and AL. The time-weighted accumulation corresponds to convolution of the auroral electrojet indices with an exponential weighting function with an e-folding time of 9.4 hours. The weighted indices AE(sub w) and AL(sub w) have correltation coefficients against Dst ranging between 0.8 and 0.95 for 20 of the 21 storms. Correlation over the entire solar cycle 21 database is also strong but not as strong as for an individual storm. A set of simple Dst prediction functions provide a first approximation of the inferred dependence, but the specific functional relationship of Dst (AL(sub w)) or Dst (AL(sub w)) varies from one storm to the next in a systematic way. This variation reveals a missing parametric dependence in the transfer function. However, our results indicate that auroral electroject indices are potentially useful for predicting storm time enhancements of ring current intensity with a few hours lead time.

Cade, W. B., III↗

Robust scalable initialization for Bayesian variational inference with multi-modal Laplace approximations

Predictive modeling typically relies on Bayesian model calibration to provide uncertainty quantification. Variational inference utilizing fully independent (“mean-field”) Gaussian distributions are often used as approximate probability density functions. This simplification is attractive since the number of variational parameters grows only linearly with the number of unknown model parameters. However, the resulting diagonal covariance structure and unimodal behavior can be too restrictive to provide useful approximations of intractable Bayesian posteriors that exhibit highly non-Gaussian behavior, including multimodality. High-fidelity surrogate posteriors for these problems can be obtained by considering the family of Gaussian mixtures. Gaussian mixtures are capable of capturing multiple modes and approximating any distribution to an arbitrary degree of accuracy, while maintaining some analytical tractability. Unfortunately, variational inference using Gaussian mixtures with full-covariance structures suffers from a quadratic growth in variational parameters with the number of model parameters. The existence of multiple local minima due to strong nonconvex trends in the loss functions often associated with variational inference present additional complications, These challenges motivate the need for robust initialization procedures to improve the performance and computational scalability of variational inference with mixture models. In this work, we propose a method for constructing an initial Gaussian mixture model approximation that can be used to warm-start the iterative solvers for variational inference. The procedure begins with a global optimization stage in model parameter space. In this step, local gradient-based optimization, globalized through multistart, is used to determine a set of local maxima, which we take to approximate the mixture component centers. Around each mode, a local Gaussian approximation is constructed via the Laplace approximation. Finally, the mixture weights are determined through constrained least squares regression. The robustness and scalability of the proposed methodology is demonstrated through application to an ensemble of synthetic tests using high-dimensional, multimodal probability density functions. Here, the practical aspects of the approach are demonstrated with inversion problems in structural dynamics.

97 MATHEMATICS AND COMPUTING↗

Interpolating between small- and large-$\mathscr{g}$ expansions using Bayesian model mixing

Bayesian model mixing (BMM) is a statistical technique that can be used to combine models that are predictive in different input domains into a composite distribution that has improved predictive power over the entire input space. We explore the application of BMM to the mixing of two expansions of a function of a coupling constant $\mathscr{g}$ that are valid at small and large values of $\mathscr{g}$ respectively. This type of problem is quite common in nuclear physics, where physical properties are straightforwardly calculable in strong and weak interaction limits or at low and high densities or momentum transfers, but difficult to calculate in between. Interpolation between these limits is often accomplished by a suitable interpolating function, e.g., Padé approximants, but it is then unclear how to quantify the uncertainty of the interpolant. We address this problem in the simple context of the partition function of zero-dimensional Φ 4 theory, for which the (asymptotic) expansion at small $\mathscr{g}$ and the (convergent) expansion at large $\mathscr{g}$ are both known. We consider three mixing methods: linear mixture BMM, localized bivariate BMM, and localized multivariate BMM with Gaussian processes. Here, we find that employing a Gaussian process in the intermediate region between the two predictive models leads to the best results of the three methods. The methods and validation strategies we present here should be generalizable to other nuclear physics settings.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Compressible potential flow with circulation about a circular cylinder

The potential function for flow, with circulation, of a compressible fluid about a circular cylinder is obtained in series form including terms of the orders of m(4) where m is the Mach number of the free stream. The resulting equations are used to obtain pressure coefficients as a function of Mach number at a point on the surface of the cylinder for different values of circulation. The coefficients derived are compared with the Glauert-Prandtl and Karman-Tsien approximations which are functions of the pressure coefficients of an incompressible fluid. For the cases considered, the values of the pressure coefficients computed from the theory were found to be somewhere between the two approximations, the first underestimating and the second overestimating it.

Heaslet, Max A↗