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DOE OSTI2022

Exploiting voxel-sparsity for bone imaging with sparse-view cone-beam computed tomography

An optimization-based image reconstruction frame work is developed specifically for bone imaging. This framework exploits voxel-sparsity by use of ℓ 1 -norm image regularization and it enables image reconstruction from sparse-view cone-beam computed tomography (CBCT) acquisition. The effectiveness of the voxel-sparsity regularization is enhanced by using a blurred image representation. Ramp-filtering is included in the data discrepancy term and it has the effect of acting as a preconditioner, reducing the necessary number of iterations. The bone image reconstruction framework is demonstrated on CBCT data taken from an equine metacarpal condyle specimen.

Bone imaging↗

DOE OSTI2023

A fast Fourier transform-based solver for elastic micropolar composites

This work presents a spectral micromechanical formulation for obtaining the full-field and homogenized response of elastic micropolar composites. The algorithm relies on a coupled set of convolution integral equations for the micropolar strains, where periodic Green’s operators associated with a linear homogeneous reference medium are convolved with functions of the Cauchy and couple stress fields that encode the material’s heterogeneity, as well as any potential material nonlinearity. Such convolution integral equations take an algebraic form in the reciprocal Fourier space that can be solved iteratively. In this vein, the fast Fourier transform (FFT) algorithm is leveraged to accelerate the numerical solution, resulting in a mesh-free formulation in which the periodic unit cell representing the heterogeneous material can be discretized by a regular grid of pixels in two dimensions (or voxels in three dimensions). For verification, the numerical solutions obtained with the micropolar FFT solver are compared with analytical solutions for a matrix with a dilute circular inclusion subjected to plane strain loading. The developed computational framework is then used to study length-scale effects and effective (micropolar) moduli of composites with various topological configurations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

A Variational Inference Approach to Inverse Problems with Gamma Hyperpriors

Hierarchical models with gamma hyperpriors provide a flexible, sparse-promoting framework to bridge L 1 and L 2 regularizations in Bayesian formulations to inverse problems. Despite the Bayesian motivation for these models, existing methodologies are limited to maximum a posteriori estimation. The potential to perform uncertainty quantification has not yet been realized. This paper introduces a variational iterative alternating scheme for hierarchical inverse problems with gamma hyperpriors. The proposed variational inference approach yields accurate reconstruction, provides meaningful uncertainty quantification, and is easy to implement. In addition, it lends itself naturally to conduct model selection for the choice of hyperparameters. Here, we illustrate the performance of our methodology in several computed examples, including a deconvolution problem and sparse identification of dynamical systems from time series data.

Bayesian shrinkage↗

DOE OSTI2022

A correction procedure for self-induced velocity of a finite-sized particle in two-way coupled Euler–Lagrange simulations

The importance of incorporating a correction to undo the self-induced perturbation velocity of a particle, when its size becomes comparable to the Eulerian grid, in a two-way coupled Euler–Lagrange (EL) simulation is now well appreciated. The present work improves upon the prior correction procedures in a few important ways. First, the past correction procedures have been scalar-based with the assumption that the quasi-steady force is the source of self-induced velocity perturbation. Here we generalize to a vector correction procedure and thereby the directions of feedback force and relative velocity can be different. This allows the correction procedure to be used even in the presence of added-mass, history, and lift forces. Second, the effect of a nearby wall has been systematically included in the correction procedure. The correction procedure depends on fundamental Oseen solutions of streamwise and transverse regularized feedback forces. We present a Fourier transform-based analytical approach to obtaining these regularized Oseen solutions. We also present a step-by-step numerical procedure for obtaining the Oseen solutions in any EL code. With the analytical or numerical Oseen functions, the correction procedure can be easily implemented in any EL code. Iterations are required in solving the implicit correction equations and it is demonstrated that the correction procedure converges rapidly within three or four iterations. In conclusion, a simple empirical approach is also presented to account for unsteady effects in the correction procedure.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Deep-learning-guided high-resolution subsurface reflectivity imaging with application to ground-penetrating radar data

Subsurface reflectivity imaging is one of the most important geophysical characterization methods for revealing subsurface structures. In many cases, accurate subsurface reflectivity imaging is challenging because of, for example, random or coherent noise in the data and sparse source-receiver observation geometry. Here, we develop a deep-learning-guided iterative imaging method to improve subsurface structure imaging. Specifically, we train a supervised neural network to infer a noise-free, high-resolution image from a noisy, low-resolution image and use this estimated image as guidance to regularize least-squares imaging. We develop a systematic method to generate high-quality synthetic training data (data-label pairs) to train the guidance neural network. The trained neural network can provide high-fidelity predictions even for field-data images that are not in the training data. We validate our new imaging method using one synthetic and two field ground-penetrating radar data examples, and find that our method can produce clean, high-resolution subsurface reflectivity images where existing single-pass and least-squares imaging methods fail due to noise and insufficient data coverage.

58 GEOSCIENCES↗

DOE OSTI2020

A Novel Active Optimization Approach for Rapid and Efficient Design Space Exploration Using Ensemble Machine Learning

In this work, a novel design optimization technique based on active learning, which involves dynamic exploration and exploitation of the design space of interest using an ensemble of machine learning algorithms, is presented. In this approach, a hybrid methodology incorporating an explorative weak learner (regularized basis function model) that fits high-level information about the response surface and an exploitative strong learner (based on committee machine) that fits finer details around promising regions identified by the weak learner is employed. For each design iteration, an aristocratic approach is used to select a set of nominees, where points that meet a threshold merit value as predicted by the weak learner are selected for evaluation. In addition to these points, the global optimum as predicted by the strong learner is also evaluated to enable rapid convergence to the actual global optimum once the most promising region has been identified by the optimizer. Additionally, this methodology is first tested by applying it to the optimization of a two-dimensional multi-modal surface and, subsequently, to a complex internal combustion (IC) engine combustion optimization case with nine control parameters related to fuel injection, initial thermodynamic conditions, and in-cylinder flow. It is found that the new approach significantly lowers the number of function evaluations that are needed to reach the optimum design configuration (by up to 80%) when compared to conventional optimization techniques, such as particle swarm and genetic algorithm-based optimization techniques.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

A novel active optimization approach for rapid and efficient design space exploration using ensemble machine learning

In this work, a novel design optimization technique based on active learning, which involves dynamic exploration and exploitation of the design space of interest using an ensemble of machine learning algorithms, is presented. In this approach, a hybrid methodology incorporating an explorative weak learner (regularized basis function model) which fits high-level information about the response surface, and an exploitative strong learner (based on committee machine) that fits finer details around promising regions identified by the weak learner, is employed. For each design iteration, an aristocratic approach is used to select a set of nominees, where points that meet a threshold merit value as predicted by the weak learner are selected to be evaluated using expensive function evaluation. In addition to these points, the global optimum as predicted by the strong learner is also evaluated to enable rapid convergence to the actual global optimum once the most promising region has been identified by the optimizer. This methodology is first tested by applying it to the optimization of a two-dimensional multi-modal surface. The performance of the new active learning approach is compared with traditional global optimization methods, namely micro-genetic algorithm (pGA) and particle swarm optimization (PSO). It is demonstrated that the new optimizer is able to reach the global optimum much faster with a significantly fewer number of function evaluations. Subsequently, the new optimizer is also applied to a complex internal combustion (IC) engine combustion optimization case with nine control parameters related to fuel injection, initial thermodynamic conditions, and in-cylinder flow. It is again found that the new approach significantly lowers the number of function evaluations that are needed to reach the optimum design configuration (by up to 80%) when compared to particle swarm and genetic algorithm-based optimization techniques.

Machine learning, active learning, design optimiza↗

DOE OSTI2026

Multidimensional Distributional Neural Network Output Demonstrated in Super‐Resolution of Surface Wind Speed

Accurate quantification of uncertainty in neural network predictions remains a central challenge for scientific applications involving high-dimensional, correlated data. While existing methods capture either aleatoric or epistemic uncertainty, few offer closed-form, multidimensional distributions that preserve spatial correlation while remaining computationally tractable. In this work, we present a framework for training neural networks with a multidimensional Gaussian loss, generating a closed-form predictive distribution over outputs informed by non-identically distributed training data. Our approach captures aleatoric uncertainty by iteratively estimating the means and covariance matrices, and is demonstrated on a super-resolution example out-of-training-sample. We leverage a Fourier representation of the covariance matrix to stabilize network training and preserve spatial correlation. We introduce a novel regularization strategy—referred to as information sharing—that interpolates between image-specific and global covariance estimates, enabling convergence of the super-resolution downscaling network trained on image-specific distributional loss functions. This framework allows for efficient sampling, explicit correlation modeling, and extensions to more complex distribution families all without disrupting prediction performance. We demonstrate the method on a surface wind speed downscaling task and discuss its broader applicability to uncertainty-aware prediction in scientific models.

17 WIND ENERGY↗

DOE OSTI2024

Support of US Burning Plasma Organization (Final Technical Report)

The objective of the project described here was to support and increase the effectiveness of the US Burning Plasma Organization. This a national organization of scientists and engineers in magnetic fusion energy, established in 2005 at the request of the DOE Office of Fusion Energy Sciences, which serves to “Advance the scientific understanding of burning plasmas and ensure the greatest benefit from a burning plasma experiment by coordinating relevant U.S. fusion research with broad community participation.” It has grown to over 420 members from over 70 institutions, primarily across the US but with some associate members from other countries. The project was divided into two tasks. The first supported leadership activities in the USBPO by the Deputy Director, Dr. Amanda Hubbard. Responsibilities included chairing regular meetings of the USBPO Research Committee, communicating with the USBPO membership via emails and web seminars, forming and overseeing activities of Task Groups, and ensuring good communication about activities of the International Tokamak Physics Activity. A task group report on ‘Recommendations for ITER Experimental Operation, U.S. Team Formation and Participation’ was completed. Hubbard organized a series of highly popular web seminars for the burning plasma community, on a range of topics attracting a large number of participants from diverse institutions. Hubbard ended her term as Deputy Director in May, 2020. She subsequently received the Secretary of Energy’s Appreciation award for her service to USBPO. The second task supported the communications functions of the USBPO, led by Communications Coordinator, Mark London. Communications are critical for the effective operation of the USBPO, given it consists of members at many widely scattered institutions, and conducts its business almost entirely using remote tools. MIT has hosted and maintained the USBPO website, mailing lists, and discussion forums and provided member support, and videoconferencing support. MIT has continued this support following this grant, with funding incorporated into a broader Cooperative Agreement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Detailed Characterization of CZT Detector Response for Improved Coded-Aperture Imaging Performance

Gamma-ray imaging is a powerful method for locating and quantifying sources of radiation. The coded-aperture technique demonstrates superior angular resolution in comparison to other methods (e.g., Compton reconstruction). In this method, a mask constructed of highly attenuating material encodes the scene as a shadow pattern on a position-sensitive detector; this pattern can then be used to recreate the origin(s) of incident radiation. This is typically done through convolution of the mask and shadow patterns. Iterative methods which attempt to reconstruct the observed shadow pattern using a weighted combination of simulated patterns may also be employed. In either case, errors in event position reconstruction due to detector imperfections alter the shadow pattern and will therefore degrade system performance and may introduce imaging artifacts. These effects can be mitigated with a detailed understanding of such errors – allowing for the generation of representative simulations that include the errors and/or correction of raw imager data to remove the errors. We present a calibration process for a commercially available cadmium zinc telluride (CZT) gamma imager which provides a comprehensive characterization of the spatial and energy dependence of event reconstruction. By illuminating a mask featuring a regular grid of pinholes with a calibration source, the localized response of the detector can be measured with fine granularity. These local responses are combined to generate a full detector response map which can be used to distort simulations in a manner that is representative of the observed detector data. Details of the calibration procedure and an assessment of the impact of its end products on the performance of iterative imaging methods will be presented.

Ziock, Klaus-Peter↗

DOE OSTI2023

An Edge Alignment-Based Orientation Selection Method for Neutron Tomography

Neutron computed tomography (nCT) is a 3D char-acterization technique used to image the internal morphology or chemical composition of samples in biology and materials sciences. A typical workflow involves placing the sample in the path of a neutron beam, acquiring projection data at a predefined set of orientations, and processing the resulting data using an analytic reconstruction algorithm. Typical nCT scans require hours to days to complete and are then processed using conventional filtered back-projection (FBP), which performs poorly with sparse views or noisy data. Hence, the main methods in order to reduce overall acquisition time are the use of an improved sampling strategy combined with the use of advanced reconstruction methods such as model-based iterative reconstruction (MBIR). In this paper, we propose an adaptive orientation selection method in which an MBIR reconstruction on previously-acquired measurements is used to define an objective function on orientations that balances a data-fitting term promoting edge alignment and a regularization term promoting orientation diversity. Using simulated and experimental data, we demonstrate that our method produces high-quality reconstructions using significantly fewer total measurements than the conventional approach.

Yang, Diyu↗

DOE OSTI2026

Self-driving thin film laboratory: autonomous epitaxial atomic-layer synthesis via real-time computer vision analysis of electron diffraction

Emerging materials science platforms with the ability to make autonomous decisions on the fly are fundamentally changing the outlook and protocols for materials optimization and discovery. Because AI-driven self-navigating schemes can effectively reduce the total number of iterations needed to arrive at the "answer" (i.e. the best stochiometric composition for a desired physical property, optimum materials processing parameters, etc.) by significant margins, they have the potential to revolutionize materials and chemical manufacturing processes at large in research laboratory settings as well as in industrial plants. Here, we demonstrate a successful implementation of real-time closed-loop autonomous navigation of a multi-dimensional materials synthesis parameter space for fabricating phase-pure epitaxial films of a metastable phase of a functional oxide in a combinatorial pulsed laser deposition chamber. Sequential epitaxial growth iterations in search of the optimized recipe to stabilize the desired crystal phase were performed using frame-by-frame quantitative computer vision analysis of reflection high-energy electron diffraction (RHEED) images of the unit-cell level film being deposited. The autonomous scheme regularly resulted in > 30-fold reduction in the number of required experiments compared to a comprehensive mapping of the parameter space. The real-time workflow developed here can be readily extended to a variety of thin film synthesis platforms opening the door for self-driving atomic-level materials design as well as autonomous optimization of semiconductor manufacturing.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Limited-angle computed tomography with deep image and physics priors

Computed tomography is a well-established x-ray imaging technique to reconstruct the three-dimensional structure of objects. It has been used extensively in a variety of fields, from diagnostic imaging to materials and biological sciences. One major challenge in some applications, such as in electron or x-ray tomography systems, is that the projections cannot be gathered over all the angles due to the sample holder setup or shape of the sample. This results in an ill-posed problem called the limited angle reconstruction problem. Typical image reconstruction in this setup leads to distortion and artifacts, thereby hindering a quantitative evaluation of the results. To address this challenge, we use a generative model to effectively constrain the solution of a physics-based approach. Our approach is self-training that can iteratively learn the nonlinear mapping from partial projections to the scanned object. Because our approach combines the data likelihood and image prior terms into a single deep network, it is computationally tractable and improves performance through an end-to-end training. We also complement our approach with total-variation regularization to handle high-frequency noise in reconstructions and implement a solver based on alternating direction method of multipliers. We present numerical results for various degrees of missing angle range and noise levels, which demonstrate the effectiveness of the proposed approach.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Provable Convergence of Plug-and-Play Priors With MMSE Denoisers

Plug-and-play priors (PnP) is a methodology for regularized image reconstruction that specifies the prior through an image denoiser. While PnP algorithms are well understood for denoisers performing maximum a posteriori probability (MAP) estimation, they have not been analyzed for the minimum mean squared error (MMSE) denoisers. Here we address this gap by establishing the first theoretical convergence result for the iterative shrinkage/thresholding algorithm (ISTA) variant of PnP for MMSE denoisers. We show that the iterates produced by PnP-ISTA with an MMSE denoiser converge to a stationary point of some global cost function. We validate our analysis on sparse signal recovery in compressive sensing by comparing two types of denoisers, namely the exact MMSE denoiser and the approximate MMSE denoiser obtained by training a deep neural net.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

MemXCT: Design, Optimization, Scaling, and Reproducibility of X-Ray Tomography Imaging

Here, this work extends our previous research entitled "MemXCT: Memory-centric X-ray CT Reconstruction with Massive Parallelization" that was originally published at SC19 conference (Hidayetoglu et al., 2019) with reproducibility of the computational imaging performance. X-ray computed tomography (XCT) is regularly used at synchrotron light sources to study the internal morphology of materials at high resolution. However, experimental constraints, such as radiation sensitivity, can result in noisy or undersampled measurements. Further, depending on the resolution, sample size and data acquisition rates, the resulting noisy dataset can be in the order of terabytes. Advanced iterative reconstruction techniques can produce high-quality images from noisy measurements, but their computational requirements have made their use an exception rather than the rule. We propose a novel memory-centric approach that avoids redundant computations at the expense of additional memory complexity. We develop a memory-centric iterative reconstruction system, MemXCT, that uses an optimized SpMV implementation with two-level pseudo-Hilbert ordering and multi-stage input buffering. We evaluate MemXCT on various supercomputer architectures involving KNL and GPU. MemXCT can reconstruct a large (11Kx11K) mouse brain tomogram in 10 seconds using 4096 KNL nodes (256K cores). The results presented in our original article at the SC19 were based on large-scale supercomputing resources. The MemXCT application was selected for the Student Cluster Competition (SCC) Reproducibility Challenge and evaluated on a variety of cloud computing resources by universities around the world in the SC20 conference. We summarize the results of the top-ranked SCC Reproducibility Challenge teams and identify the most pertinent measures for ensuring the reproducibility of our experiments in this article.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Sequential linear integer programming for integer optimal control with total variation regularization

We propose a trust-region method that solves a sequence of linear integer programs to tackle integer optimal control problems regularized with a total variation penalty. The total variation penalty implies that the considered integer control problems admit minimizers. We introduce a local optimality concept for the problem, which arises from the infinite-dimensional perspective. In the case of a one-dimensional domain of the control function, we prove convergence of the iterates produced by our algorithm to points that satisfy first-order stationarity conditions for local optimality. We demonstrate the theoretical findings on a computational example.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

On the Sampling-Based Computation of Nash Equilibria Under Uncertainty via the Nikaido–Isoda Function

We consider the computation of an equilibrium of a stochastic Nash equilibrium problem, where the player objectives are assumed to be L 0 -Lipschitz continuous and convex, given rival decisions with convex and closed player-specific feasibility sets. To address this problem, we consider minimizing a suitably defined value function defined using the Nikaido–Isoda function. Such an avenue does not necessitate either monotonicity properties of the concatenated gradient map or potentiality requirements on the game but does require a suitable regularity requirement under which a stationary point is a Nash equilibrium. We design and analyze a sampling-enabled projected-gradient-response method, reliant on inexact resolution of a player-level best-response subproblem. Here, by deriving suitable Lipschitzian guarantees on the value function, we derive both asymptotic guarantees for the sequence of generated iterates as well as rate and complexity guarantees for computing a stationary point by appropriate choices of the sampling rate and inexactness sequence.

Nikaido-Isoda function↗

DOE OSTI2023

Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics

In Born–Oppenheimer molecular dynamics (BOMD) simulations based on the density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative self-consistent field optimization procedure, which, in practice, never is fully converged. The calculated energies and forces are, therefore, only approximate, which may lead to an unphysical energy drift and instabilities. Here, we discuss an alternative shadow BOMD approach that is based on backward error analysis. Instead of calculating approximate solutions for an underlying exact regular Born–Oppenheimer potential, we do the opposite. Instead, we calculate the exact electron density, energies, and forces, but for an underlying approximate shadow Born–Oppenheimer potential energy surface. In this way, the calculated forces are conservative with respect to the approximate shadow potential and generate accurate molecular trajectories with long-term energy stabilities. We show how such shadow Born–Oppenheimer potentials can be constructed at different levels of accuracy as a function of the integration time step, δt, from the constrained minimization of a sequence of systematically improvable, but approximate, shadow energy density functionals. For each energy functional, there is a corresponding ground state Born–Oppenheimer potential. These pairs of shadow energy functionals and potentials are higher-level generalizations of the original “zeroth-level” shadow energy functionals and potentials used in extended Lagrangian BOMD. The proposed shadow energy functionals and potentials are useful only within this extended dynamical framework, where also the electronic degrees of freedom are propagated as dynamical field variables together with the atomic positions and velocities. The theory is quite general and can be applied to MD simulations using approximate DFT, Hartree–Fock, or semi-empirical methods, as well as to coarse-grained flexible charge models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗