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At least 1,711 records · Page 95

Residual-based error correction for neural operator accelerated infinite-dimensional Bayesian inverse problems

We explore using neural operators, or neural network representations of nonlinear maps between function spaces, to accelerate infinite-dimensional Bayesian inverse problems (BIPs) with models governed by nonlinear parametric partial differential equations (PDEs). Neural operators have gained significant attention in recent years for their ability to approximate the parameter-to-solution maps defined by PDEs using as training data solutions of PDEs at a limited number of parameter samples. The computational cost of BIPs can be drastically reduced if the large number of PDE solves required for posterior characterization are replaced with evaluations of trained neural operators. However, reducing error in the resulting BIP solutions via reducing the approximation error of the neural operators in training can be challenging and unreliable. We provide an a priori error bound result that implies certain BIPs can be ill-conditioned to the approximation error of neural operators, thus leading to inaccessible accuracy requirements in training. To reliably deploy neural operators in BIPs, we consider a strategy for enhancing the performance of neural operators: correcting the prediction of a trained neural operator by solving a linear variational problem based on the PDE residual. We show that a trained neural operator with error correction can achieve a quadratic reduction of its approximation error, all while retaining substantial computational speedups of posterior sampling when models are governed by highly nonlinear PDEs. The strategy is applied to two numerical examples of BIPs based on a nonlinear reaction–diffusion problem and deformation of hyperelastic materials. We demonstrate that posterior representations of the two BIPs produced using trained neural operators are greatly and consistently enhanced by error correction.

97 MATHEMATICS AND COMPUTING↗

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary computational speed and energy efficiency but with the caveat that they were designed for tensor contractions (matrix–matrix multiplications) using only low-precision floating-point operations. Despite this perceived limitation, we demonstrate how tensor cores can be applied with high efficiency to the challenging and numerically sensitive problem of quantum-based Born–Oppenheimer molecular dynamics, which requires highly accurate electronic structure optimizations and conservative force evaluations. The interatomic forces are calculated on-the-fly from an electronic structure that is obtained from a generalized deep neural network, where the computational structure naturally takes advantage of the exceptional processing power of the tensor cores and allows for high performance in excess of 100 Tflops on a single Nvidia A100 GPU. Stable molecular dynamics trajectories are generated using the framework of extended Lagrangian Born–Oppenheimer molecular dynamics, which combines computational efficiency with long-term stability, even when using approximate charge relaxations and force evaluations that are limited in accuracy by the numerically noisy conditions caused by the low-precision tensor core floating-point operations. A canonical ensemble simulation scheme is also presented, where the additional numerical noise in the calculated forces is absorbed into a Langevin-like dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Grain Properties of Comet C/1995 O1 (Hale-Bopp) Deduced Through Computational Techniques

We present the computational analysis of the 7.6 - 13.2 micrometer infrared (IR) spectrophotometry (R approximately equal to 120) of comet C/1995 O1 (Hale-Bopp) in conjunction with concurrent observations which extend the spectral energy distribution from the near-infrared to far-infrared wavelengths. The observations include temporal epochs pre-perihelion, (1996 October UT and 1997 February UT), near perihelion (1997 April UT), and postperihelion (1997 June UT). Through the computational modeling of small amorphous carbon, and crystalline and amorphous silicate grains in Hale-Bopp's coma, we find that as the comet approached perihelion, the grain size distribution (the Hanner modified power law) steepened (N = 3.4 pre-perihelion, to N = 3.7 near and post-perihelion) along with an increase in the fractal porosity of larger (greater than 1 micrometer) grains. The peak of the grain size distribution remained constant (ap = 0.2 micrometer) at each epoch. We attribute the emergence of the 9.3 micrometer peak near perihelion to crystalline orthopyroxeno grains released from inside the nucleus. Crystalline silicates (olivine and orthopyroxene) make up about 30% (by mass) of the submicron sized (less than 1 micrometer) dust grains in Hale-Bopp's coma during each epoch.

Harker, David E.↗

High latitude proton precipitation and light-ion density profiles during the magnetic storm initial phase

Measurements of precipitating protons and light ion densities by experiments on OGO-4 indicate that widespread proton precipitation occurs in predawn hours during the magnetic storm initial phase from the latitude of the high-latitude ion trough, or plasmapause , up to Lambda 75 deg. A softening of the proton spectrum is apparent as the plasmapause is approached. The separation of the low-latitude precipitation boundaries for 7.3 kev and 23.8 kev protons is approximately 1 deg, compared with a 3.6 deg separation which has been computed using the formulas of Gendrin and Eather and Carovillano. Consideration of probable proton drift morphology leads to the conclusion that protons ase injected in predawn hours, with widespread precipitation occurring in the region outside the plasmapause. Protons less energetic than approximately 7 kev drift eastward, while the more energetic protons drift westward, producing the observed dawn-dusk asymmetry for the lower-energy protons.

Burch, J. L.↗

Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules

Abstract Materials simulations involving strongly correlated electrons pose fundamental challenges to state‐of‐the‐art electronic structure methods but are hypothesized to be the ideal use case for quantum computing algorithms. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real‐world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near‐term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using the VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies using it have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near‐term feasibility of modeling a molecule with d‐orbitals on real quantum hardware. We demonstrate that the inclusion of d‐orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE + UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

tih_vqe [SWR-23-32]

This software supports the paper, "Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules," published in the International Journal of Quantum Chemistry, whose abstract is as follows: Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real-world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately-sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near-term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near-term feasibility of modeling a molecule with d-orbitals on real quantum hardware. We demonstrate that the inclusion of d-orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE+UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

Graf, Peter↗

2D-FFTLog: efficient computation of real-space covariance matrices for galaxy clustering and weak lensing

ABSTRACT Accurate covariance matrices for two-point functions are critical for inferring cosmological parameters in likelihood analyses of large-scale structure surveys. Among various approaches to obtaining the covariance, analytic computation is much faster and less noisy than estimation from data or simulations. However, the transform of covariances from Fourier space to real space involves integrals with two Bessel integrals, which are numerically slow and easily affected by numerical uncertainties. Inaccurate covariances may lead to significant errors in the inference of the cosmological parameters. In this paper, we introduce a 2D-FFTLog algorithm for efficient, accurate, and numerically stable computation of non-Gaussian real-space covariances for both 3D and projected statistics. The 2D-FFTLog algorithm is easily extended to perform real-space bin-averaging. We apply the algorithm to the covariances for galaxy clustering and weak lensing for a Dark Energy Survey Year 3-like and a Rubin Observatory’s Legacy Survey of Space and Time Year 1-like survey, and demonstrate that for both surveys, our algorithm can produce numerically stable angular bin-averaged covariances with the flat sky approximation, which are sufficiently accurate for inferring cosmological parameters. The code CosmoCov for computing the real-space covariances with or without the flat-sky approximation is released along with this paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Edge ICRF simulations in 3D geometry: From MHD equilibrium to coupling determination

We present in this work a consistent numerical scheme that allows the computation of 3D magnetic fields a nd 3D density profiles and their usage in ion cyclotron range of frequencies (ICRF) coupling simulations. We first utilize the PARVMEC code to compute the 3D free-boundary plasma equilibrium in the ideal magnetohydrodynamic (MHD) approximation. Since the PARVMEC solution is only defined within the last closed flux surface (LCFS), the magnetic field domain is extended to the scrape-off layer (SOL) via the BMW code, which computes a divergence-free magnetic field solution arising from the external conductors’ vacuum field a nd t he PARVMEC flux surface currents. This magnetic reconstruction is then used in the EMC3-EIRENE transport code in order to compute 3D density profiles. In the last step, the RAPLICASOL code is utilized to compute the ICRF antenna S-matrices resulting from the 3D density profiles. We exemplify this scheme for the ASDEX Upgrade tokamak. A new implementation of a curved model for the ASDEX Upgrade ICRF 2-strap antenna in RAPLICASOL allows simulations in realistic geometry, without any coordinate transformations.

Lopez, Graham↗

Reduced basis approximations of parameterized dynamical partial differential equations via neural networks

Projection-based reduced order models are effective at approximating parameter-dependent differential equations that are parametrically separable. When parametric separability is not satisfied, which occurs in both linear and nonlinear problems, projection-based methods fail to adequately reduce the computational complexity. Devising alternative reduced order models is crucial for obtaining efficient and accurate approximations to expensive high-fidelity models. In this work, we develop a timestepping procedure for dynamical parameter-dependent problems, in which a neural-network is trained to propagate the coefficients of a reduced basis expansion. This results in an online stage with a computational cost independent of the size of the underlying problem. Here, we demonstrate our method on several parabolic partial differential equations, including a problem that is not parametrically separable.

97 MATHEMATICS AND COMPUTING↗

Modeling of convection phenomena in Bridgman-Stockbarger crystal growth

Thermal convection phenomena in a vertically oriented Bridgman-Stockbarger apparatus were modeled by computer simulations for different gravity conditions, ranging from earth conditions to extremely low gravity, approximate space conditions. The modeling results were obtained by the application of a state-of-the art, transient, multi-dimensional, completely densimetrically coupled, discrete-element computational model which was specifically developed for the simulation of flow, temperature, and species concentration conditions in two-phase (solid-liquid) systems. The computational model was applied to the simulation of the flow and the thermal conditions associated with the convection phenomena in a modified Germanium-Silicon charge enclosed in a stationary fused-silica ampoule. The results clearly indicated that the gravitational field strength influences the characteristics of the coherent vortical flow patterns, interface shape and position, maximum melt velocity, and interfacial normal temperature gradient.

Carlson, F. M.↗

Optics of Water Microdroplets with Soot Inclusions: Exact Versus Approximate Results

We use the recently generalized version of the multi-sphere superposition T-matrix method (STMM) to compute the scattering and absorption properties of microscopic water droplets contaminated by black carbon. The soot material is assumed to be randomly distributed throughout the droplet interior in the form of numerous small spherical inclusions. Our numerically-exact STMM results are compared with approximate ones obtained using the Maxwell-Garnett effective-medium approximation (MGA) and the Monte Carlo ray-tracing approximation (MCRTA). We show that the popular MGA can be used to calculate the droplet optical cross sections, single-scattering albedo, and asymmetry parameter provided that the soot inclusions are quasi-uniformly distributed throughout the droplet interior, but can fail in computations of the elements of the scattering matrix depending on the volume fraction of soot inclusions. The integral radiative characteristics computed with the MCRTA can deviate more significantly from their exact STMM counterparts, while accurate MCRTA computations of the phase function require droplet size parameters substantially exceeding 60.

cloud droplets↗

Computational aspects of sensitivity calculations in linear transient structural analysis

The calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, and transient response problems is studied. Several existing sensitivity calculation methods and two new methods are compared for three example problems. Approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite model. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models. This was found to result in poor convergence of stress sensitivities in several cases. Two semianalytical techniques are developed to overcome this poor convergence. Both new methods result in very good convergence of the stress sensitivities; the computational cost is much less than would result if the vibration modes were recalculated and then used in an overall finite difference method.

Greene, W. H.↗

A thin-layer solution of the flow about a prolate spheroid

Computational results are presented for the transitional or turbulent flow about a prolate spheroid, at alpha = 10 deg or 30 deg, correspondingly, using an implicit, approximately factored, partially flux-split algorithm, based on the thin-layer equations. The computed flow field is in good agreement with available experimental data.

Panaras, A. G.↗

FastACE

SAND2024-01893O The Fast Adaptive Cosine Estimator (FastACE) algorithm modifies the well-known Adaptive Cosine Estimator for target detection in hyperspectral imagery. Specifically, FastACE modifies the computation of the background precision matrix (C_b^-1) under a Vecchia approximation. That is, each spectral band, conditioned on a local neighborhood of bands around that band, is independent of the other spectral bands. The FastACE algorithm leverages a parameterizable, auto-regressive neighborhood for the conditional independence assumption. The underlying math used for computing detection scores is equivalent to ACE, but it is implemented within FastACE. The software implements a target detection algorithm and associated utilities for target detection in hyperspectral imagery. Provided with a hyperspectral image and corresponding target signature, it produces relevant background statistics and the corresponding detection scores for the target signature in the image. The software is designed to integrate into other end-user applications or processing. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

VanderLaan, John↗

Ensemble Learning Based Convex Approximation of Three-Phase Power Flow

Though the convex optimization has been widely used in power systems, it still cannot guarantee to yield a tight (accurate) solution to some problems. To mitigate this issue, this paper proposes an ensemble learning based convex approximation for alternating current (AC) power flow equations that differs from the existing convex relaxations. The proposed approach is based on three-phase quadratic power flow equations in rectangular coordinates. To develop this data-driven convex approximation of power flows, the polynomial regression (PR) is first deployed as a basic learner to fit convex relationships between the independent and dependent variables. Then, ensemble learning algorithms such as gradient boosting (GB) and bagging are introduced to combine learners to boost model performance. Based on the learned convex approximation of power flow, optimal power flow (OPF) is formulated as a convex quadratic programming problem. The simulation results on IEEE standard cases of both balanced and unbalanced systems show that, in the context of solving OPF, the proposed data-driven convex approximation outperforms the conventional semi-definite programming (SDP) relaxation in both accuracy and computational efficiency, especially in the cases that the conventional SDP relaxation fails

Convex approximation↗

Two-Stage Estimation and Variance Modeling for Latency-Constrained Variational Quantum Algorithms

The quantum approximate optimization algorithm (QAOA) has enjoyed increasing attention in noisy, intermediate-scale quantum computing with its application to combinatorial optimization problems. QAOA has the potential to demonstrate a quantum advantage for NP-hard combinatorial optimization problems. As a hybrid quantum-classical algorithm, the classical component of QAOA resembles a simulation optimization problem in which the simulation outcomes are attainable only through a quantum computer. The simulation that derives from QAOA exhibits two unique features that can have a substantial impact on the optimization process: (i) the variance of the stochastic objective values typically decreases in proportion to the optimality gap, and (ii) querying samples from a quantum computer introduces an additional latency overhead. In this paper, we introduce a novel stochastic trust-region method derived from a derivative-free, adaptive sampling trust-region optimization method intended to efficiently solve the classical optimization problem in QAOA by explicitly taking into account the two mentioned characteristics. The key idea behind the proposed algorithm involves constructing two separate local models in each iteration: a model of the objective function and a model of the variance of the objective function. Exploiting the variance model allows us to restrict the number of communications with the quantum computer and also helps navigate the nonconvex objective landscapes typical in QAOA optimization problems. In conclusion, we numerically demonstrate the superiority of our proposed algorithm using the SimOpt library and Qiskit when we consider a metric of computational burden that explicitly accounts for communication costs.

Derivative-free Optimization↗

Simplifying activations with linear approximations in neural networks

A key step in Neural Networks is activation. Among the different types of activation functions, sigmoid, tanh, and others involve the usage of exponents for calculation. From a hardware perspective, exponential implementation implies the usage of Taylor series or repeated methods involving many addition, multiplication, and division steps, and as a result are power-hungry and consume many clock cycles. We implement a piecewise linear approximation of the sigmoid function as a replacement for standard sigmoid activation libraries. This approach provides a practical alternative by leveraging piecewise segmentation, which simplifies hardware implementation and improves computational efficiency. In this paper, we detail piecewise functions that can be implemented using linear approximations and their implications for overall model accuracy and performance gain. Our results show that for the DenseNet, ResNet, and GoogLeNet architectures, the piecewise linear approximation of the sigmoid function provides faster execution times compared to the standard TensorFlow sigmoid implementation while maintaining comparable accuracy. Specifically, for MNIST with DenseNet, accuracy reaches 99.91% (Piecewise) vs. 99.97% (Base) with up to 1.31x speedup in execution time. For CIFAR-10 with DenseNet, accuracy improves to 98.97% (Piecewise) vs. 99.40% (Base) while achieving 1.24x faster execution. Similarly, for CIFAR-100 with DenseNet, the accuracy is 97.93% (Piecewise) vs. 98.39% (Base), with a 1.18x execution time reduction. These results confirm the proposed method’s capability to efficiently process large-scale datasets and computationally demanding tasks, offering a practical means to accelerate deep learning models, including LSTMs, without compromising accuracy.

Activation function↗

Effects of spatial order of accuracy on the computation of vortical flowfields

The objective of the present investigation is to assess the effect of the spatial order of accuracy used for the evaluation of the inviscid fluxes on the resolution of higher order quantitites, such as velocity gradients. The viscous terms are computed as second-order accurate with central difference formulas, even though for the explicit part of the algorithm higher order approximations may be used. A viscous/inviscid method is used, and the outer part of the flowfield is computed with the inviscid flow equations. The viscous boundary-layer type flow region close to the body surface is computed with an algebraic eddy viscosity model. Results obtained with the conservative and nonconservative formulations and the viscous/inviscid approach are compared with available experimental data. The effect of grid refinement on the accuracy of the solution is also presented.

Ekaterinaris, J. A.↗