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DOE OSTI2019

Efficient optimal reconstruction of linear fields and band-powers from cosmological data

We present an efficient implementation of Wiener filtering of real-space linear field and optimal quadratic estimator of its power spectrum Band-powers. We first recast the field reconstruction into an optimization problem, which we solve using quasi-Newton optimization. We then recast the power spectrum estimation into the field marginalization problem, from which we obtain an expression that depends on the field reconstruction solution and a determinant term. We develop a novel simulation based method for the latter. We extend the simulations formalism to provide the covariance matrix for the power spectrum. We develop a flexible framework that can be used on a variety of cosmological fields and present results for a variety of test cases, using simulated examples of projected density fields, projected shear maps from galaxy lensing, and observed Cosmic Microwave Background (CMB) temperature anisotropies, with a wide range of map incompleteness and variable noise. For smaller cases where direct numerical inversion is possible, we show that our solution matches that created by direct Wiener Filtering at a fraction of the overall computation cost. Even more significant reduction of computational is achieved by this implementation of optimal quadratic estimator due to the fast evaluation of the Hessian matrix. This technique allows for accurate map and power spectrum reconstruction with complex masks and nontrivial noise properties.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Projected Multi-Agent Consensus Equilibrium (PMACE) With Application to Ptychography

Multi-Agent Consensus Equilibrium (MACE) formulates an inverse imaging problem as a balance among multiple update agents such as data-fitting terms and denoisers. However, each such agent operates on a separate copy of the full image, leading to redundant memory use and slow convergence when each agent affects only a small subset of the full image. In this article, we extend MACE to Projected Multi-Agent Consensus Equilibrium (PMACE), in which each agent updates only a projected component of the full image, thus greatly reducing memory use for some applications. We describe PMACE in terms of an equilibrium problem and an equivalent fixed-point problem and show that in most cases the PMACE equilibrium is not the solution of an optimization problem. To demonstrate the value of PMACE, we apply it to the problem of ptychography, in which a sample is reconstructed from the diffraction patterns resulting from coherent X-ray illumination at multiple overlapping spots. In our PMACE formulation, each spot corresponds to a separate data-fitting agent, with the final solution found as an equilibrium among all the agents. In conclusion, our results demonstrate that the PMACE reconstruction algorithm generates more accurate reconstructions at a lower computational cost than existing ptychography algorithms when the spots are sparsely sampled.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Adaptive hyperparameter updating for training restricted Boltzmann machines on quantum annealers

Restricted Boltzmann Machines (RBMs) have been proposed for developing neural networks for a variety of unsupervised machine learning applications such as image recognition, drug discovery, and materials design. The Boltzmann probability distribution is used as a model to identify network parameters by optimizing the likelihood of predicting an output given hidden states trained on available data. Training such networks often requires sampling over a large probability space that must be approximated during gradient based optimization. Quantum annealing has been proposed as a means to search this space more efficiently which has been experimentally investigated on D-Wave hardware. D-Wave implementation requires selection of an effective inverse temperature or hyperparameter (β) within the Boltzmann distribution which can strongly influence optimization. Here, we show how this parameter can be estimated as a hyperparameter applied to D-Wave hardware during neural network training by maximizing the likelihood or minimizing the Shannon entropy. We find both methods improve training RBMs based upon D-Wave hardware experimental validation on an image recognition problem. Neural network image reconstruction errors are evaluated using Bayesian uncertainty analysis which illustrate more than an order magnitude lower image reconstruction error using the maximum likelihood over manually optimizing the hyperparameter. The maximum likelihood method is also shown to out-perform minimizing the Shannon entropy for image reconstruction.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Scaling quantum approximate optimization on near-term hardware

The quantum approximate optimization algorithm (QAOA) is an approach for near-term quantum computers to potentially demonstrate computational advantage in solving combinatorial optimization problems. However, the viability of the QAOA depends on how its performance and resource requirements scale with problem size and complexity for realistic hardware implementations. Here, we quantify scaling of the expected resource requirements by synthesizing optimized circuits for hardware architectures with varying levels of connectivity. Assuming noisy gate operations, we estimate the number of measurements needed to sample the output of the idealized QAOA circuit with high probability. We show the number of measurements, and hence total time to solution, grows exponentially in problem size and problem graph degree as well as depth of the QAOA ansatz, gate infidelities, and inverse hardware graph degree. These problems may be alleviated by increasing hardware connectivity or by recently proposed modifications to the QAOA that achieve higher performance with fewer circuit layers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

NSGA-PINN: A Multi-Objective Optimization Method for Physics-Informed Neural Network Training

This paper presents NSGA-PINN, a multi-objective optimization framework for the effective training of physics-informed neural networks (PINNs). The proposed framework uses the non-dominated sorting genetic algorithm (NSGA-II) to enable traditional stochastic gradient optimization algorithms (e.g., ADAM) to escape local minima effectively. Additionally, the NSGA-II algorithm enables satisfying the initial and boundary conditions encoded into the loss function during physics-informed training precisely. We demonstrate the effectiveness of our framework by applying NSGA-PINN to several ordinary and partial differential equation problems. In particular, we show that the proposed framework can handle challenging inverse problems with noisy data.

Lu, Binghang (ORCID:0009000160016632)↗

NASA NTRS1989

Analytical modeling of structure-soil systems for lunar bases

The study of the behavior of granular materials in a reduced gravity environment and under low effective stresses became a subject of great interest in the mid 1960's when NASA's Surveyor missions to the Moon began the first extraterrestrial investigation and it was found that Lunar soils exhibited properties quite unlike those on Earth. This subject gained interest during the years of the Apollo missions and more recently due to NASA's plans for future exploration and colonization of Moon and Mars. It has since been clear that a good understanding of the mechanical properties of granular materials under reduced gravity and at low effective stress levels is of paramount importance for the design and construction of surface and buried structures on these bodies. In order to achieve such an understanding it is desirable to develop a set of constitutive equations that describes the response of such materials as they are subjected to tractions and displacements. This presentation examines issues associated with conducting experiments on highly nonlinear granular materials under high and low effective stresses. The friction and dilatancy properties which affect the behavior of granular soils with low cohesion values are assessed. In order to simulate the highly nonlinear strength and stress-strain behavior of soils at low as well as high effective stresses, a versatile isotropic, pressure sensitive, third stress invariant dependent, cone-cap elasto-plastic constitutive model was proposed. The integration of the constitutive relations is performed via a fully implicit Backward Euler technique known as the Closest Point Projection Method. The model was implemented into a finite element code in order to study nonlinear boundary value problems associated with homogeneous as well as nonhomogeneous deformations at low as well as high effective stresses. The effect of gravity (self-weight) on the stress-strain-strength response of these materials is evaluated. The calibration of the model is performed via three techniques: (1) physical identification, (2) optimized calibration at the constitutive level, and (3) optimized calibration at the finite element level (Inverse Identification). Activities are summarized in graphic and outline form.

Macari-Pasqualino, Jose Emir↗

NASA NTRS1993

The isolation limits of stochastic vibration

The vibration isolation problem is formulated as a 1D kinematic problem. The geometry of the stochastic wall trajectories arising from the stroke constraint is defined in terms of their significant extrema. An optimal control solution for the minimum acceleration return path determines a lower bound on platform mean square acceleration. This bound is expressed in terms of the probability density function on the significant maxima and the conditional fourth moment of the first passage time inverse. The first of these is found analytically while the second is found using a Monte Carlo simulation. The rms acceleration lower bound as a function of available space is then determined through numerical quadrature.

Knopse, C. R.↗

DOE OSTI2021

Feasibility of DEIM for retrieving the initial field via dimensionality reduction

When parameter estimation is solved in a high-dimensional space, the dimensionality reduction strategy becomes the primary consideration for alleviating the tremendous computational cost. Here, the discrete empirical interpolation method (DEIM) is explored to retrieve the initial condition (IC) by combining the polynomial chaos (PC) based ensemble Kalman filter (i.e. PC-EnKF), where a non-intrusive PC expansion is considered as a surrogate model in place of the forward model in the prediction step of the ensemble Kalman filter, resulting in fewer forward model integrations but with a comparable accuracy as Monte Carlo-based approaches. The DEIM acts as a hyper-reduction tool to provide the low-dimensional input for the high-dimensional initial field, which can be reconstructed using the information on the sparse interpolation grid points that is adaptively obtained through PC-EnKF data assimilation method. Thus an innovative framework to reconstruct the IC is developed. The detailed procedure at each assimilation iteration includes: the determination of the spatial interpolation points, the estimation of the initial values on the interpolation locations using the optimal observations, and the reconstruction of IC in the full space. The current study uses the reconstruction field of initial conditions of the Navier-Stokes equations as an example to illustrate the efficacy of our method. The experimental results demonstrate the proposed algorithm achieves a satisfactory reconstruction for the initial field. The proposed method helps to extend the applicable area of DEIM in solving inverse problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2003

Aerodynamic Shape Optimization Using Hybridized Differential Evolution

An aerodynamic shape optimization method that uses an evolutionary algorithm known at Differential Evolution (DE) in conjunction with various hybridization strategies is described. DE is a simple and robust evolutionary strategy that has been proven effective in determining the global optimum for several difficult optimization problems. Various hybridization strategies for DE are explored, including the use of neural networks as well as traditional local search methods. A Navier-Stokes solver is used to evaluate the various intermediate designs and provide inputs to the hybrid DE optimizer. The method is implemented on distributed parallel computers so that new designs can be obtained within reasonable turnaround times. Results are presented for the inverse design of a turbine airfoil from a modern jet engine. (The final paper will include at least one other aerodynamic design application). The capability of the method to search large design spaces and obtain the optimal airfoils in an automatic fashion is demonstrated.

Madavan, Nateri K.↗

DOE OSTI2020

Quantifying the generalization error in deep learning in terms of data distribution and neural network smoothness

We report the accuracy of deep learning, i.e., deep neural networks, can be characterized by dividing the total error into three main types: approximation error, optimization error, and generalization error. Whereas there are some satisfactory answers to the problems of approximation and optimization, much less is known about the theory of generalization. Most existing theoretical works for generalization fail to explain the performance of neural networks in practice. To derive a meaningful bound, we study the generalization error of neural networks for classification problems in terms of data distribution and neural network smoothness. We introduce the cover complexity (CC) to measure the difficulty of learning a data set and the inverse of the modulus of continuity to quantify neural network smoothness. A quantitative bound for expected accuracy/error is derived by considering both the CC and neural network smoothness. Although most of the analysis is general and not specific to neural networks, we validate our theoretical assumptions and results numerically for neural networks by several data sets of images. The numerical results confirm that the expected error of trained networks scaled with the square root of the number of classes has a linear relationship with respect to the CC. We also observe a clear consistency between test loss and neural network smoothness during the training process. In addition, we demonstrate empirically that the neural network smoothness decreases when the network size increases whereas the smoothness is insensitive to training dataset size.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Measurement of a radial flow profile with eddy current flow meters and deep neural networks

Eddy current flow meters (ECFMs) measure flows of conductive fluids. Recent interest in ECFMs has increased due to applications in advanced nuclear reactors. ECFMs are well suited for such applications, as they can provide non-invasive measurements of flow in fluids that are often difficult to measure. Traditionally, ECFMs are operated using an alternating current at a single frequency, limiting ECFMs to measure average fluid velocities, blockages, or voids. Here, we expand the capabilities of ECFMs by measuring the fluid radial velocity profile of liquid mercury. To accomplish this, we made several ECFM sensitivity measurements at a range of frequencies. Different frequencies vary the electromagnetic skin depth of the device. By adjusting frequencies, we probed the fluid velocity at various radial locations and constructed a flow-velocity profile. The relationship between the ECFM measurements and velocity profile is nonlinear and requires solving an inverse problem. Using electromagnetic finite-element simulations to train a deep neural network (DNN), we created a model that provides a stable general relationship between the sensitivity measurements of an ECFM and the fluid velocity profile. Using ECFM measurements of liquid mercury, our DNN model calculates a flow profile that agrees well with computational fluid dynamics (CFD) simulations. This technique has potential to improve flow monitoring for optimization, safe operation of conductive fluid loops, and/or validating complex CFD models.

47 OTHER INSTRUMENTATION↗

NASA NTRS2021

Computational Inference of Vibratory System with Incomplete Modal Information Using Parallel, Interactive and Adaptive Markov Chains

Inverse analysis of vibratory system is an important subject in fault identification, model updating, and robust design and control. It is challenging subject because 1) the problem is oftentimes underdetermined while the measurements are limited and/or incomplete; 2) many combinations of parameters may yield results that are similar with respect to actual response measurements; and 3) uncertainties inevitably exist. The aim of this research is to leverage upon computational intelligence through statistical inference to facilitate an enhanced, probabilistic framework using incomplete modal response measurement. This new framework is built upon efficient inverse identification through optimization, whereas Bayesian inference is employed to account for the effect of uncertainties. To overcome the computational cost barrier, we adopt Markov chain Monte Carlo (MCMC) to characterize the target function/distribution. Instead of using single Markov chain in conventional Bayesian approach, we develop a new sampling theory with multiple parallel, interactive and adaptive Markov chains and incorporate it into Bayesian inference. This can harness the collective power of these Markov chains to realize the concurrent search of multiple local optima. The number of required Markov chains and their respective initial model parameters are automatically determined via Monte Carlo simulation-based sample pre-screening followed by K-means clustering analysis. These enhancements can effectively address the aforementioned challenges in finite element inverse analysis. The validity of this framework is systematically demonstrated through case studies.

K Zhou↗

DOE OSTI2019

Highly-scalable, physics-informed GANs for learning solutions of stochastic PDEs

Uncertainty quantification for forward and inverse problems is a central challenge across physical and biomedical disciplines. We address this challenge for the problem of modeling subsurface flow at the Hanford Site by combining stochastic computational models with observational data using physics-informed GAN models. The geographic extent, spatial heterogeneity, and multiple correlation length scales of the Hanford Site require training a computationally intensive GAN model to thousands of dimensions. We develop a highly optimized implementation that scales to {\herogpucount} NVIDIA Volta GPUs. We develop a hierarchical scheme based on a multi-player game-theoretic approach for exploiting domain parallelism, map discriminators and generators to multiple GPUs, and employ efficient communication schemes to ensure training stability and convergence. Our implementation scales to {\heronodecount} nodes on the Summit supercomputer with a \weakscalingeff\% scaling efficiency, achieving peak and sustained half-precision rates of {\heropeakperf} PF/s and {\herosustainedperf} PF/s.

physics informed ML, machine learning, generative ↗

DOE OSTI2018

Adjoint-based Calibration of Plasticity Model Parameters from Digital Image Correlation Data

Parameter estimation for mechanical models of plastic deformation utilized in nuclear weapons systems is a laborious process for both experimentalists and constitutive modelers and is critical to producing meaningful numerical predictions. In this work we derive an adjoint-based optimization approach for a stabilized, large-deformation J 2 plasticity model that is considerably more computationally efficient but no less accurate than current state of the art methods. Unlike most approaches to model calibration, we drive the inversion procedure with full-field deformation data that can be experimentally measured through established digital image or volume correlation techniques. We present numerical results for two and three dimensional model problems and comment on various directions of future research.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

NASA NTRS1991

Method and apparatus for configuration control of redundant robots

A method and apparatus to control a robot or manipulator configuration over the entire motion based on augmentation of the manipulator forward kinematics is disclosed. A set of kinematic functions is defined in Cartesian or joint space to reflect the desirable configuration that will be achieved in addition to the specified end-effector motion. The user-defined kinematic functions and the end-effector Cartesian coordinates are combined to form a set of task-related configuration variables as generalized coordinates for the manipulator. A task-based adaptive scheme is then utilized to directly control the configuration variables so as to achieve tracking of some desired reference trajectories throughout the robot motion. This accomplishes the basic task of desired end-effector motion, while utilizing the redundancy to achieve any additional task through the desired time variation of the kinematic functions. The present invention can also be used for optimization of any kinematic objective function, or for satisfaction of a set of kinematic inequality constraints, as in an obstacle avoidance problem. In contrast to pseudoinverse-based methods, the configuration control scheme ensures cyclic motion of the manipulator, which is an essential requirement for repetitive operations. The control law is simple and computationally very fast, and does not require either the complex manipulator dynamic model or the complicated inverse kinematic transformation. The configuration control scheme can alternatively be implemented in joint space.

Seraji, Homayoun↗

DOE OSTI2024

Sparse Cholesky factorization for solving nonlinear PDEs via Gaussian processes

In recent years, there has been widespread adoption of machine learning-based approaches to automate the solving of partial differential equations (PDEs). Among these approaches, Gaussian processes (GPs) and kernel methods have garnered considerable interest due to their flexibility, robust theoretical guarantees, and close ties to traditional methods. They can transform the solving of general nonlinear PDEs into solving quadratic optimization problems with nonlinear, PDE-induced constraints. However, the complexity bottleneck lies in computing with dense kernel matrices obtained from pointwise evaluations of the covariance kernel, and its partial derivatives, a result of the PDE constraint and for which fast algorithms are scarce. The primary goal of this paper is to provide a near-linear complexity algorithm for working with such kernel matrices. We present a sparse Cholesky factorization algorithm for these matrices based on the near-sparsity of the Cholesky factor under a novel ordering of pointwise and derivative measurements. The near-sparsity is rigorously justified by directly connecting the factor to GP regression and exponential decay of basis functions in numerical homogenization. We then employ the Vecchia approximation of GPs, which is optimal in the Kullback-Leibler divergence, to compute the approximate factor. This enables us to compute ϵ-approximate inverse Cholesky factors of the kernel matrices with complexity O(N log d (N/ϵ)) in space and O(N log 2d (N/ϵ)) in time. We integrate sparse Cholesky factorizations into optimization algorithms to obtain fast solvers of the nonlinear PDE. We numerically illustrate our algorithm’s near-linear space/time complexity for a broad class of nonlinear PDEs such as the nonlinear elliptic, Burgers, and Monge-Ampère equations. In summary, we provide a fast, scalable, and accurate method for solving general PDEs with GPs and kernel methods.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2009

Monitoring Exchange of CO2 - A KISS Workshop Report 2009

The problem and context: Can top-down estimates of carbon dioxide (CO2) fluxes resolve the anthropogenic emissions of China, India, the United States, and the European Union with an accuracy of +/-10% or better?The workshop "Monitoring Exchange of Carbon Dioxide" was convened at the Keck Institute for Space Studies in Pasadena, California in February 2010 to address this question. The Workshop brought together an international, interdisciplinary group of 24 experts in carbon cycle science, remote sensing, emissions inventory estimation, and inverse modeling. The participants reviewed the potential of space-based and sub-orbital observational and modeling approaches to monitor anthropogenic CO2 emissions in the presence of much larger natural fluxes from the exchange of CO2 between the land, atmosphere, and ocean. This particular challenge was motivated in part by the NRC Report "Verifying Greenhouse Gas Emissions" [Pacala et al., 2010]. This workshop report includes several recommendations for improvements to observing strategies and modeling frameworks for optimal and cost-effective monitoring of carbon exchange

Greenhouse Gas Emissions↗

DOE OSTI2019

fPINNs: Fractional Physics-Informed Neural Networks

Physics-informed neural networks (PINNs), introduced, are effective in solving integer-order partial differential equations (PDEs) based on scattered and noisy data. PINNs employ standard feedforward neural networks (NNs) with the PDEs explicitly encoded into the NN using automatic differentiation, while the sum of the mean-squared PDE residuals and the mean-squared error in initial-boundary conditions is minimized with respect to the NN parameters. Here we extend PINNs to fractional PINNs (fPINNs) to solve space-time fractional advection-diffusion equations (fractional ADEs), and we study systematically their convergence, hence explaining both fPINNs and PINNs for the first time. Specifically, we demonstrate their accuracy and effectiveness in solving multidimensional forward and inverse problems with forcing terms whose values are only known at randomly scattered spatio-temporal coordinates (black-box (BB) forcing terms). A novel element of the fPINNs is the hybrid approach that we introduce for constructing the residual in the loss function using both automatic differentiation for the integer-order operators and numerical discretization for the fractional operators. This approach bypasses the difficulties stemming from the fact that automatic differentiation is not applicable to fractional operators because the standard chain rule in integer calculus is not valid in fractional calculus. To discretize the fractional operators, we employ the Grünwald--Letnikov (GL) formula in one-dimensional fractional ADEs and the vector GL formula in conjunction with the directional fractional Laplacian in two- and three-dimensional fractional ADEs. We first consider the one-dimensional fractional Poisson equation and compare the convergence of the fPINNs against the finite difference method (FDM). We present the solution convergence using both the mean L 2 error as well as the standard deviation due to sensitivity to NN parameter initializations. Using different GL formulas we observe first-, second-, and third-order convergence rates for small size training sets but the error saturates for larger training sets. We explain these results by analyzing the four sources of numerical errors due to discretization, sampling, NN approximation, and optimization. The total error decays monotonically (below 10 –5 for a third-order GL formula) but it saturates beyond that point due to the optimization error. We also analyze the relative balance between discretization and sampling errors and observe that the sampling size and the number of discretization points (auxiliary points) should be comparable to achieve the highest accuracy. As we increase the depth of the NN up to certain value, the mean error decreases and the standard deviation increases, whereas the width has essentially no effect unless its value is either too small or too large. We next consider time-dependent fractional ADEs and compare white-box (WB) and BB forcing. We observe that for the WB forcing, our results are similar to the aforementioned cases; however, for the BB forcing fPINNs outperform FDM. Subsequently, we consider multidimensional time-, space-, and space-time-fractional ADEs using the directional fractional Laplacian and we observe relative errors of 10 –3 ~ 10 –4 . Lastly, we solve several inverse problems in one, two, and three dimensions to identify the fractional orders, diffusion coefficients, and transport velocities and obtain accurate results given proper initializations even in the presence of significant noise.

97 MATHEMATICS AND COMPUTING↗