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DOE OSTI2025

Karhunen–Loève deep learning method for surrogate modeling and approximate Bayesian parameter estimation

We evaluate the performance of the Karhunen-Loève Deep Neural Network (KL-DNN) framework for surrogate modeling and approximate Bayesian parameter estimation in partial differential equation models. In the surrogate model, the Karhunen-Loève (KL) expansions are used for the dimensionality reduction of the number of unknown parameters and variables, and a deep neural network is employed to relate the reduced space of parameters to that of the state variables. The KL-DNN surrogate model is used to formulate a maximum-a-posteriori-like least-squares problem, which is randomized to draw samples of the posterior distribution of the parameters. We test the proposed framework for a hypothetical unconfined aquifer via comparison with the forward MODFLOW and inverse PEST++ iterative ensemble smoother (IES) solutions as well as the state-of-the-art Fourier neural operator (FNO) and deep operator networks (DeepONets) operator learning surrogate models. Our results show that the KL-DNN surrogate model outperforms FNO and DeepONet for forward predictions. For solving inverse problems, the randomized algorithm provides the same or more accurate Bayesian predictions of the parameters than IES as evidenced by the higher log-predictive probability of both the estimated parameter field and the forecast hydraulic head. The posterior mean obtained from the randomized algorithm is closer to the reference parameter field than that obtained with FNO as the maximum a posteriori estimate.

Approximate Bayesian inference↗

NASA NTRS1978

Analysis of Satellite-to-Satellite Tracking (SST) and altimetry data from GEOS-C

Radar altimetry and satellite-to-satellite (SST) range and range rate tracking measurements were used to infer the exterior gravitational field of the earth and the structure of the geoid from GEOS-C metric data. Under the SST analysis, a direct point-by-point estimate of gravity disturbance by means of a recursive filter with backward smoothing was attempted but had to be forsaken because of poor convergence. The adopted representation consists of a more or less uniform grid of discrete masses at a depth of approximately 400 km from the earth's surface. The layer is superimposed on a spherical harmonics model. The procedure for smoothing the altimetry and inferring the fine-structured gravity field over the Atlantic test area is described. The local disturbances are represented by means of a density layer. The altimeter height biases were first estimated by a least squares adjustment at orbital crossover points. After taking out the bias, long wavelength contributions from GEM-6 as well as a calibration correction were subtracted. The residual heights were then represented by a mass distribution beneath the earth's surface.

Wong, L.↗

NASA NTRS1983

Radar observations of asteroid 1685 Toro

The present results of 13 cm wavelength radar observations of the asteroid 1685 Toro, conducted at the Arecibo Observatory in July 1980, yield radar spectra which reveal correlated and approximately twofold variations in radar cross section and spectral bandwidth as functions of rotational phase, with two maxima and two minima per rotation cycle. In combination with the photopolarimetric results of Dunlap et al. (1973), the observations presently reported offer constraints on Toro's size, shape, and surface properties. Modeling Toro as a homogeneously scattering ellipsoid yields weighed least squares estimates for the lengths of the equatorial semiaxes and a nearly Lambertian scattering law.

Ostro, S. J.↗

NASA NTRS1971

The production rate of Al/26/ from target elements in the Bruderheim chondrite.

A specimen of the Bruderheim chondrite was subjected to magnetic and heavy-liquid mineral separation procedures, resulting in a number of chemically distinct samples. These samples were analyzed for cosmogenic Al(26) by nondestructive gamma-gamma coincidence counting. The observed Al(26) specific activities were correlated with the chemical composition of potential target elements by a weighted least-squares fitting technique. The calculated Al(26) production rates from Al, Si, S, Mg, and Ca are presented. Most meteorite classes are shown to have a distribution of observed Al(26) vs calculated Al(26) primarily between 0.80 and 1.10, with the only exception of the eucrites. Two Apollo 12 samples, from mean depths of 15-20 cm, have approximately 0.78 of the Al(26) activities calculated for their chemical composition. A depletion in Al(26) in lunar samples shielded from solar radiation is in accord with a reduced cosmic-ray flux near the earth's orbit, relative to that experienced by most meteorites.

Cressy, P. J., Jr.↗

DOE OSTI2022

A mixed, unified forward/inverse framework for earthquake problems: fault implementation and coseismic slip estimate

SUMMARY We introduce a new finite-element (FE) based computational framework to solve forward and inverse elastic deformation problems for earthquake faulting via the adjoint method. Based on two advanced computational libraries, FEniCS and hIPPYlib for the forward and inverse problems, respectively, this framework is flexible, transparent and easily extensible. We represent a fault discontinuity through a mixed FE elasticity formulation, which approximates the stress with higher order accuracy and exposes the prescribed slip explicitly in the variational form without using conventional split node and decomposition discrete approaches. This also allows the first order optimality condition, that is the vanishing of the gradient, to be expressed in continuous form, which leads to consistent discretizations of all field variables, including the slip. We show comparisons with the standard, pure displacement formulation and a model containing an in-plane mode II crack, whose slip is prescribed via the split node technique. We demonstrate the potential of this new computational framework by performing a linear coseismic slip inversion through adjoint-based optimization methods, without requiring computation of elastic Green’s functions. Specifically, we consider a penalized least squares formulation, which in a Bayesian setting—under the assumption of Gaussian noise and prior—reflects the negative log of the posterior distribution. The comparison of the inversion results with a standard, linear inverse theory approach based on Okada’s solutions shows analogous results. Preliminary uncertainties are estimated via eigenvalue analysis of the Hessian of the penalized least squares objective function. Our implementation is fully open-source and Jupyter notebooks to reproduce our results are provided. The extension to a fully Bayesian framework for detailed uncertainty quantification and non-linear inversions, including for heterogeneous media earthquake problems, will be analysed in a forthcoming paper.

58 GEOSCIENCES↗

DOE OSTI2021

An accurate, non-empirical method for incorporating decoherence into Ehrenfest dynamics

In mixed quantum-classical nonadiabatic molecular dynamics methods, the anchoring of the electronic wave function to a single nuclear geometry results in both quantitative and qualitative errors in the dynamics. In the context of both Ehrenfest and trajectory surface hopping methods, methods for incorporating decoherence are widely used to eliminate these errors. However, the accuracy of these methods often depends strongly on the parameterization of the decoherence time and/or other related quantities. Here, we present a refinement of the recently introduced collapse to a block (TAB) scheme for incorporating decoherence into Ehrenfest dynamics. The proposed approach incorporates an approximation to the history of the population dynamics and treats the coherence decay as Gaussian, rather than exponential. This method uses parameters that can be obtained from first principles, rather than empirical fitting. Application to one-dimensional models indicates excellent agreement with numerically exact simulations. We also introduce a second refinement to the TAB method: a robust linear least-squares algorithm for determining collapse probabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1983

SEASAT observations of lithospheric flexure seaward of trenches

Lithospheric flexure seaward of deep ocean trenches in SEASAT altimeter observations of the marine geoid. In fact, mechanical models of lithospheric flexure can be tested directly on the SEASAT altimeter data. A simple elastic model was used for the oceanic lithosphere and, after least squares adjustments, estimates of model parameters were recovered including Outer Rise (OR) amplitude, OR wavelength, and effective lithospheric thickness. Effective lithospheric thickness was recovered for five regions: the Mariana, the Kuril, the Philippine, the Aleutian and the Middle America OR. These results support the suggestion of Bodine et al. (1981) that effective thickness, T, increased with age of lithosphere in approximate accord with the relation T approximately equals x age to the 1/2 power where C approximately equals 4 km x my to the -1/2 power. Altimetric results agree more closely with this relation than do published results based on bathymetric data. The close agreement with the thickness-age relation suggests that there is no longer any need to assume that significant horizontal compression acts across the Kuril, Marianas and Izo-Bonin trenches. This thickness-age relation implies that flexural strength of the oceanic lithosphere is temperature controlled.

Mcadoo, D. C.↗

NASA NTRS1981

Model error estimation for large flexible spacecraft

The basic model obtained for spacecraft control system design applications is used to develop the control and estimation algorithms which constitute integral elements of the control system. The performance of this system is limited on account of modeling errors. The presence of such errors is inevitable in connection with truncated dynamics, parameter uncertainties, neglected nonlinearities, and external disturbances. In many cases, an approximate knowledge of the model errors can only be established by means of an estimation procedure. The present investigation has the objective to outline an approach to estimate errors inherent in a reduced-order model and to illustrate its application to modeling problems arising in spacecraft control system design. The considered procedure makes use of the principle of least-squares. In the discussed application this principle is employed to minimize a quadratic functional of the model errors.

Rodriguez, G.↗

NASA NTRS1993

A general rough-surface inversion algorithm: Theory and application to SAR data

Rough-surface inversion has significant applications in interpretation of SAR data obtained over bare soil surfaces and agricultural lands. Due to the sparsity of data and the large pixel size in SAR applications, it is not feasible to carry out inversions based on numerical scattering models. The alternative is to use parameter estimation techniques based on approximate analytical or empirical models. Hence, there are two issues to be addressed, namely, what model to choose and what estimation algorithm to apply. Here, a small perturbation model (SPM) is used to express the backscattering coefficients of the rough surface in terms of three surface parameters. The algorithm used to estimate these parameters is based on a nonlinear least-squares criterion. The least-squares optimization methods are widely used in estimation theory, but the distinguishing factor for SAR applications is incorporating the stochastic nature of both the unknown parameters and the data into formulation, which will be discussed in detail. The algorithm is tested with synthetic data, and several Newton-type least-squares minimization methods are discussed to compare their convergence characteristics. Finally, the algorithm is applied to multifrequency polarimetric SAR data obtained over some bare soil and agricultural fields. Results will be shown and compared to ground-truth measurements obtained from these areas. The strength of this general approach to inversion of SAR data is that it can be easily modified for use with any scattering model without changing any of the inversion steps. Note also that, for the same reason it is not limited to inversion of rough surfaces, and can be applied to any parameterized scattering process.

Moghaddam, M.↗

DOE OSTI2020

An analysis of the spatio-temporal resolution of the immersed boundary method with direct forcing

The immersed boundary method (IBM) with direct forcing is very popular in the simulation of rigid particulate flows. In the IBM, an interaction force is introduced at the interface between fluid and particle in order to approximate the no-slip boundary condition. The interaction force is calculated through dividing the velocity difference (or error) between fluid and particle at the interface by the time step. Here, a dynamic equation for the velocity difference is derived. Additionally, analyses on the dynamic equation provide a few new findings: (i) The interaction force is the solution of a least-squares error problem, with the direct implication that the Lagrangian marker distribution has no effect on the large scale flow structure once the distribution of Lagrangian markers become saturated along the interface (i.e., each marker remains properly correlated with all its neighbors); (ii) The Lagrangian volume-weight is a relaxation factor to control how fast the velocity error decays to the ideal value of zero; (iii) The optimal choice of the Lagrangian volume-weight is the largest value permissible by a stability condition. A comprehensive convergence analysis with regard to the spatial and temporal resolution is presented for the velocity error and also for the shear-stress and surface pressure. In three simple canonical problems, it is analytically and numerically shown that the IBM results converge to the theoretical solutions obtained with precise imposition of no-slip and no-penetration boundary conditions. It is observed that it is not necessary to match the Lagrangian marker volume-weight to that of the local Eulerian cell volume and in fact this matching leads to lower than optimal computational efficiency. However, it is found that extremely high Eulerian grid resolution and small time step have to be used to obtain high precision simulation results. Especially, the time step should be inversely proportional to the particle Reynolds number for low Reynolds number flows. For high frequency oscillation problems, the grid size needs to be reduced by a factor of the square root of the frequency, and the time step to be reduced by a factor of the frequency. The theoretical findings here can be used to alleviate the technical difficulties in simulating non-spherical particles by not requiring the Lagrangian marker distribution to match the Eulerian grids and also in the implementation of IBM on non-uniform Eulerian grids. The present work also provides simple practical guidance on the choice of temporal and spatial resolution so as to control the simulation error a priori.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Robust Tensor Hypercontraction of the Particle–Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory

One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for reducing the polynomial scaling of coupled-cluster methods by representation of a four-dimensional tensor of electron-repulsion integrals in terms of five two-dimensional matrices. Pierce et al. have already shown that the application of a robust form of THC to the particle–particle ladder (PPL) term reduces the cost of this term in couple-cluster singles and doubles (CCSD) from O(N 6 ) to O(N 5 ) with negligible errors in energy with respect to the density-fitted variant. In this work, we have implemented the least-squares variant of THC (LS-THC) which does not require a nonlinear tensor factorization, including the robust form (R-LS-THC), for the calculation of the excitation and electron attachment energies using equation-of-motion coupled cluster methods EOMEE-CCSD and EOMEA-CCSD, respectively. We have benchmarked the effect of the R-LS-THC-PPL approximation on excitation energies using the comprehensive QUEST database and the accuracy of electron attachment energies using the NAB22 database. Here, we find that errors on the order of 1 meV are achievable with a reduction in total calculation time of approximately 5x.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1979

Optimal estimation of large structure model errors

In-flight estimation of large structure model errors is usually required as a means of detecting inevitable deficiencies in large structure controller/estimator models. The present paper deals with a least-squares formulation which seeks to minimize a quadratic functional of the model errors. The properties of these error estimates are analyzed. It is shown that an arbitrary model error can be decomposed as the sum of two components that are orthogonal in a suitably defined function space. Relations between true and estimated errors are defined. The estimates are found to be approximations that retain many of the significant dynamics of the true model errors. Current efforts are directed toward application of the analytical results to a reference large structure model.

Rodriguez, G.↗

NASA NTRS1993

Steady induction effects in geomagnetism. Part 1B: Geomagnetic estimation of steady surficial core motions: A non-linear inverse problem

The problem of estimating a steady fluid velocity field near the top of Earth's core which induces the secular variation (SV) indicated by models of the observed geomagnetic field is examined in the source-free mantle/frozen-flux core (SFI/VFFC) approximation. This inverse problem is non-linear because solutions of the forward problem are deterministically chaotic. The SFM/FFC approximation is inexact, and neither the models nor the observations they represent are either complete or perfect. A method is developed for solving the non-linear inverse motional induction problem posed by the hypothesis of (piecewise, statistically) steady core surface flow and the supposition of a complete initial geomagnetic condition. The method features iterative solution of the weighted, linearized least-squares problem and admits optional biases favoring surficially geostrophic flow and/or spatially simple flow. Two types of weights are advanced radial field weights for fitting the evolution of the broad-scale portion of the radial field component near Earth's surface implied by the models, and generalized weights for fitting the evolution of the broad-scale portion of the scalar potential specified by the models.

Voorhies, Coerte V.↗

NASA NTRS1984

Seasat observations of lithospheric flexure seaward of trenches

Lithospheric flexure seaward of deep ocean trenches is evident in Seasat altimeter observations of the marine geoid. In fact, mechanical models of lithospheric flexure can be tested directly on the Seasat altimeter data. A simple elastic model has been used for the oceanic lithosphere and, after least squares adjustments, estimates have been recovered of model parameters including outer rise (OR) amplitude, OR wavelength, and effective lithospheric thickness. Effective lithospheric thicknesses have been recovered for six regions: the Mariana, the Kuril, the Philippine, the Aleutian, the Izu-Bonin, and the Middle America OR's. These results support the proposition that effective thickness Te increases with age of lithosphere in approximate accord with the relation Te approximately C x square root of age where C approximately 4 km/square root of (m.y.). In fact, altimetric results agree more closely with this relation than do published results based on bathymetric data. The close agreement with the thickness-age relation suggests that there is no longer any need to assume that significant horizontal compression acts across the Kuril, Marianas, and Izu-Bonin trenches. This thickness-age relation implies that flexural strength of the oceanic lithosphere is temperature controlled.

Mcadoo, D. C.↗

NASA NTRS2011

Machine Vision for Relative Spacecraft Navigation During Approach to Docking

This paper describes a machine vision system for relative spacecraft navigation during the terminal phase of approach to docking that: 1) matches high contrast image features of the target vehicle, as seen by a camera that is bore-sighted to the docking adapter on the chase vehicle, to the corresponding features in a 3d model of the docking adapter on the target vehicle and 2) is robust to on-orbit lighting. An implementation is provided for the case of the Space Shuttle Orbiter docking to the International Space Station (ISS) with quantitative test results using a full scale, medium fidelity mock-up of the ISS docking adapter mounted on a 6-DOF motion platform at the NASA Marshall Spaceflight Center Flight Robotics Laboratory and qualitative test results using recorded video from the Orbiter Docking System Camera (ODSC) during multiple orbiter to ISS docking missions. The Natural Feature Image Registration (NFIR) system consists of two modules: 1) Tracking which tracks the target object from image to image and estimates the position and orientation (pose) of the docking camera relative to the target object and 2) Acquisition which recognizes the target object if it is in the docking camera Field-of-View and provides an approximate pose that is used to initialize tracking. Detected image edges are matched to the 3d model edges whose predicted location, based on the pose estimate and its first time derivative from the previous frame, is closest to the detected edge1 . Mismatches are eliminated using a rigid motion constraint. The remaining 2d image to 3d model matches are used to make a least squares estimate of the change in relative pose from the previous image to the current image. The changes in position and in attitude are used as data for two Kalman filters whose outputs are smoothed estimate of position and velocity plus attitude and attitude rate that are then used to predict the location of the 3d model features in the next image.

Chien, Chiun-Hong↗

DOE OSTI2025

Elastic constants in monocrystalline tungsten under quasi-hydrostatic pressures to 11.3 GPa

Compressional (P) and shear (S) wave velocities of tungsten single crystals along the [100] and [110] directions were measured using ultrasonic interferometry at room temperature up to 11.3 GPa. Least-squares fitting of $V$$^{[100]}_{P}$, $V$$^{[100]}_{S}$, $V$$^{[110]}_{P}$, and pressure to finite strain (FS) equations yields the elastic constants: C 11 = 523.5(5) GPa, C 12 = 205.1(32) GPa, and C 44 = 160.8(4) GPa, along with their respective pressure derivatives: $C$$^{′}_{11}$ = 6.20(2), $C$$^{′}_{12}$ = 3.35(1), and $C$$^{′}_{44}$ = 1.65(6). Using the Voigt–Reuss–Hill approximation, the elastic moduli were derived as K S0 = 311.2(22) GPa and G 0 = 160.2(7)GPa, along with their respective pressure derivatives: $K$$^{′}_{S0}$ = 4.30(4) and $G$$^{′}_{0}$ = 1.56(1). The Debye temperature of tungsten was determined to be 380.7(8) K, showing good agreement with previous calorimetric measurements. The elastic anisotropy increases slightly from 1.01(1) at ambient pressure to 1.03(1) at 11.3 GPa, suggesting that tungsten remains nearly isotropic under compression. Poisson's ratio slightly increased from 0.281(3) to 0.288(3) with pressure. Additionally, Pugh's ratio decreased from 0.512(4) to 0.494(4), while Pettifor's ratio increased from 0.148(10) to 0.175(10) as pressure reached 11.3 GPa. These results suggest that tungsten is weakly ductile compared to the critical thresholds for ductile behavior (i.e., Pugh's ratio <0.6 and Pettifor's ratio >0, indicating ductile behavior), but that its ductility increases marginally under pressure.

Wang, Ran [Stony Brook University, NY (United Stat↗

NASA NTRS1986

Computation of turbulent pipe and duct flow using third order upwind scheme

The fully developed turbulence in a circular pipe and in a square duct is simulated directly without using turbulence models in the Navier-Stokes equations. The utilized method employs a third-order upwind scheme for the approximation to the nonlinear term and the second-order Adams-Bashforth method for the time derivative in the Navier-Stokes equation. The computational results appear to capture the large-scale turbulent structures at least qualitatively. The significance of the artificial viscosity inherent in the present scheme is discussed.

Kawamura, T.↗

NASA NTRS1995

Multiparameter linear least-squares fitting to Poisson data one count at a time

A standard problem in gamma-ray astronomy data analysis is the decomposition of a set of observed counts, described by Poisson statistics, according to a given multicomponent linear model, with underlying physical count rates or fluxes which are to be estimated from the data. Despite its conceptual simplicity, the linear least-squares (LLSQ) method for solving this problem has generally been limited to situations in which the number n(sub i) of counts in each bin i is not too small, conventionally more than 5-30. It seems to be widely believed that the failure of the LLSQ method for small counts is due to the failure of the Poisson distribution to be even approximately normal for small numbers. The cause is more accurately the strong anticorrelation between the data and the wieghts w(sub i) in the weighted LLSQ method when square root of n(sub i) instead of square root of bar-n(sub i) is used to approximate the uncertainties, sigma(sub i), in the data, where bar-n(sub i) = E(n(sub i)), the expected value of N(sub i). We show in an appendix that, avoiding this approximation, the correct equations for the Poisson LLSQ (PLLSQ) problems are actually identical to those for the maximum likelihood estimate using the exact Poisson distribution. We apply the method to solve a problem in high-resolution gamma-ray spectroscopy for the JPL High-Resolution Gamma-Ray Spectrometer flown on HEAO 3. Systematic error in subtracting the strong, highly variable background encountered in the low-energy gamma-ray region can be significantly reduced by closely pairing source and background data in short segments. Significant results can be built up by weighted averaging of the net fluxes obtained from the subtraction of many individual source/background pairs. Extension of the approach to complex situations, with multiple cosmic sources and realistic background parameterizations, requires a means of efficiently fitting to data from single scans in the narrow (approximately = 1.2 keV, HEAO 3) energy channels of a Ge spectrometer, where the expected number of counts obtained per scan may be very low. Such an analysis system is discussed and compared to the method previously used.

Wheaton, Wm. A.↗