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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Effects of input gradient regularization on neural networks time-series forecasting of thermal power systems

This study proposes using neural networks, specifically gated recurrent unit (GRU), long-short-term memory (LSTM), and transformer networks, to improve control strategies in a 450 MW coal-fired power plant. However, neural networks face issues of becoming overly dependent on just a few variables to make predictions, which negatively impacts control decisions that rely on the model to determine the value of all manipulated variables. The paper introduces regularization techniques, including noise injection and input gradient regularization, during the training phase. Here, the work presents novel contributions in adapting neural networks to control industrial systems and applying regularization techniques from computer vision to industrial process control. Results demonstrate the effectiveness of input gradient regularization in reducing model dependence on subsets of variables, emphasizing the balance between fidelity and controllability. Further exploration is recommended, including the development of recurrent transformers, closed-loop control testing, and a sensitivity analysis on computer models to provide further insight.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

3D mesh regularization within an ALE code using a weighted line sweeping method

The Lagrangian formalism is widely used to simulate hydrodynamic responses in complex engineering applications, particularly those involving strong shock waves. However, as the mesh moves with the fluid, it can become highly distorted, requiring a regularization step. This involves constructing a new grid and remapping conservative quantities onto it to restore mesh quality. This work introduces a regularization method for block-structured meshes within a 3D ALE (Arbitrary Lagrangian-Eulerian) code. The proposed approach prevents mesh tangling while preserving the anisotropic features of the initial Lagrangian mesh. This regularization technique incorporates aspect ratio-based weights to control mesh smoothing. Unlike uniform rezoning techniques, this weighted approach maintains proximity to the Lagrangian mesh while improving mesh quality. Here, the method effectively handles concave geometries by mitigating the grid attraction phenomenon, which typically leads to mesh concentration along concave edges. Numerical experiments demonstrate its efficiency in regularizing severely deformed meshes, and its integration within the ALE framework is validated on challenging hydrodynamic test cases, including the triple point problem.

42 ENGINEERING↗
DOE OSTI2021

Relaxed Multibang Regularization for the Combinatorial Integral Approximation

Multibang regularization and combinatorial integral approximation decompositions are two actively researched techniques for integer optimal control. In this work, we consider a class of polyhedral functions that arise particularly as convex lower envelopes of multibang regularizers and show that they have beneficial properties with respect to regularization of relaxations of integer optimal control problems. We extend the algorithmic framework of the combinatorial integral approximation such that a subsequence of the computed discrete-valued controls converges to the infimum of the regularized integer control problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Discrete Regularization for Calibration of Geologic Facies Against Dynamic Flow Data

Abstract Subsurface flow model calibration involves many more unknowns than measurements, leading to ill‐posed problems with nonunique solutions. To alleviate nonuniqueness, the problem is regularized by constraining the solution space using prior knowledge. In certain sedimentary environments, such as fluvial systems, the contrast in hydraulic properties of different facies types tends to dominate the flow and transport behavior, making the effect of within facies heterogeneity less significant. Hence, flow model calibration in those formations reduces to delineating the spatial structure and connectivity of different lithofacies types and their boundaries. A major difficulty in calibrating such models is honoring the discrete, or piecewise constant, nature of facies distribution. The problem becomes more challenging when complex spatial connectivity patterns with higher‐order statistics are involved. This paper introduces a novel formulation for calibration of complex geologic facies by imposing appropriate constraints to recover plausible solutions that honor the spatial connectivity and discreteness of facies models. To incorporate prior connectivity patterns, plausible geologic features are learned from available training models. This is achieved by learning spatial patterns from training data, e.g., ‐SVD sparse learning or the traditional Principal Component Analysis. Discrete regularization is introduced as a penalty functions to impose solution discreteness while minimizing the mismatch between observed and predicted data. An efficient gradient‐based alternating directions algorithm is combined with variable splitting to minimize the resulting regularized nonlinear least squares objective function. Numerical results show that imposing learned facies connectivity and discreteness as regularization functions leads to geologically consistent solutions that improve facies calibration quality.

Khaninezhad, Mohammad‐Reza↗
DOE OSTI2018

Spatially dependent regularization parameter selection for total generalized variation-based image denoising

We propose a novel image denoising model based on the total generalized variation (TGV) regularization. In the model, a spatially dependent regularization parameter is utilized to adaptively fit the local image features, resulting in further exploitation of the denoising potential of the TGV regularization. The proposed model is formulated under a joint optimization framework, by which the estimations of the restored image and the regularization parameter are achieved simultaneously. Furthermore, the model is general purpose that can handle various types of noise occurring in image processing. An alternating minimization-based numerical scheme is especially developed, which leads to an efficient algorithmic solution to the nonconvex optimization problem. Numerical experiments are reported to illustrate the effectiveness of our model in terms of both peak signal-to-noise ratio and visual perception.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

The parameter choice rules for weighted Tikhonov regularization scheme

The well-known approach to solve the ill-posed problem is Tikhonov regularization scheme. But, the approximate solution of Tikhonov scheme may not contain all the details of the exact solution. To circumference this problem, weighted Tikhonov regularization has been introduced. In this article, we propose two a posteriori parameter choice rules to choose the regularization parameter for weighted Tikhonov regularization and establish the optimal rate of convergence O(δ{sup ((α+1)/(α+2))}) for the scheme based on these proposed rules. The numerical results are documented to demonstrate the significance of the theoretical results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Deconvolving distribution of relaxation times, resistances and inductance from electrochemical impedance spectroscopy via statistical model selection: Exploiting structural-sparsity regularization and data-driven parameter tuning

The distribution of relaxation times (DRT) has drawn increasing attention for interpreting electrochemical impedance spectroscopy (EIS). Deconvolution of DRT from EIS is a challenging ill-posed problem that requires regularization methods. In this work, we formulate DRT reconstruction task as a statistical model selection problem with structural-sparsity penalties. We utilize the Elastic net regularization that simultaneously benefits from Ridge and Lasso regularizations with optimal tuning parameter automatically determined by the information criteria. We benchmark our approach on four synthetic experiments (a ZARC element, ZARC mixtures, a RC circuit and a Fractal element) and two real EIS datasets of a Lithium ion battery and an organic-inorganic halide class of perovskites in oxygen environment at different gas pressures. We demonstrate the superiority of proposed model selection procedure, that is capable of eliminating pseudo peaks and representing asymmetries in DRT as well as precisely estimating resistances. Here, we highlight our approach is robust to reducing and subsampling EIS frequency range, making it a promising tool for timing-resolved, localized and large scale EIS data analysis. For the Lithium ion battery data analysis, we extend the classical DRT model to incorporate the inductive effect and illustrate DRT as a guidance for equivalent circuit modeling to refine impedance reconstruction at low risks of overfitting. Furthermore, the structural-sparsity regularization could be extended for multidimensional and Bayesian EIS data analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Regularizing the molecular potential in electronic structure calculations. II. Many-body methods

In Paper I of this series [F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. I. SCF methods,” J. Chem. Phys. 141, 184105 (2014)] a regularized molecular Hamilton operator for electronic structure calculations was derived and its properties in SCF calculations were studied. The regularization was achieved using a correlation factor that models the electron-nuclear cusp. In the present study we extend the regularization to correlated methods, in particular the exact solution of the two-electron problem, as well as second-order many body perturbation theory. The nuclear and electronic correlation factors lead to computations with a smaller memory footprint because the singularities are removed from the working equations, which allows coarser grid resolution while maintaining the precision. Numerical examples are given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Hopkins-Skellam index and origin of spatial regularity in InAs quantum dot formation on GaAs(001)

We investigate the origin of the spatial regularity of arrays of InAs quantum dots (QDs) grown on GaAs(001). The Hopkins-Skellam index (HSI) is used with a newly developed calculation algorithm to quantify the spatial regularity both of QDs and of nm-sized surface reconstruction territories (SRTs) present in the In{sub x}Ga{sub 1−x}As wetting layer prior to QD nucleation. The SRT is the minimum extent of a surface reconstruction region needed for one QD to nucleate. By computing the evolving HSI of SRTs from sequences of in situ scanning tunnelling microscopy images during growth, we find that the spatial regularity of QDs is traced back to that of the (n × 3) SRTs as early as 0.6 monolayers of InAs coverage. This regularity is disturbed by the (n × 4) SRTs which appear at higher coverage. The SRT approach is discussed in comparison to conventional capture zone theories of surface growth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A comparative study of structural similarity and regularization for joint inverse problems governed by PDEs

Joint inversion refers to the simultaneous inference of multiple parameter fields from observations of systems governed by single or multiple forward models. In many cases these parameter fields reflect different attributes of a single medium and are thus spatially correlated or structurally similar. By imposing prior information on their spatial correlations via a joint regularization term, we seek to improve the reconstruction of the parameter fields relative to inversion for each field independently. One of the main challenges is to devise a joint regularization functional that conveys the spatial correlations or structural similarity between the fields while at the same time permitting scalable and efficient solvers for the joint inverse problem. We describe several joint regularizations that are motivated by these goals: a cross-gradient and a normalized cross-gradient structural similarity term, the vectorial total variation, and a joint regularization based on the nuclear norm of the gradients. Based on numerical results from three classes of inverse problems with piecewise-homogeneous parameter fields, we conclude that the vectorial total variation functional is preferable to the other methods considered. Besides resulting in good reconstructions in all experiments, it allows for scalable, efficient solvers for joint inverse problems governed by PDE forward models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Gravitational lensing and ghost images in the regular Bardeen no-horizon spacetimes

We study deflection of light rays and gravitational lensing in the regular Bardeen no-horizon spacetimes. Flatness of these spacetimes in the central region implies existence of interesting optical effects related to photons crossing the gravitational field of the no-horizon spacetimes with low impact parameters. These effects occur due to existence of a critical impact parameter giving maximal deflection of light rays in the Bardeen no-horizon spacetimes. We give the critical impact parameter in dependence on the specific charge of the spacetimes, and discuss 'ghost' direct and indirect images of Keplerian discs, generated by photons with low impact parameters. The ghost direct images can occur only for large inclination angles of distant observers, while ghost indirect images can occur also for small inclination angles. We determine the range of the frequency shift of photons generating the ghost images and determine distribution of the frequency shift across these images. We compare them to those of the standard direct images of the Keplerian discs. The difference of the ranges of the frequency shift on the ghost and direct images could serve as a quantitative measure of the Bardeen no-horizon spacetimes. The regions of the Keplerian discs giving the ghost images are determined in dependence on the specific charge of the no-horizon spacetimes. For comparison we construct direct and indirect (ordinary and ghost) images of Keplerian discs around Reissner-Nördström naked singularities demonstrating a clear qualitative difference to the ghost direct images in the regular Bardeen no-horizon spacetimes. The optical effects related to the low impact parameter photons thus give clear signature of the regular Bardeen no-horizon spacetimes, as no similar phenomena could occur in the black hole or naked singularity spacetimes. Similar direct ghost images have to occur in any regular no-horizon spacetimes having nearly flat central region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

On the regularity of the covariance matrix of a discretized scalar field on the sphere

We present a comprehensive study of the regularity of the covariance matrix of a discretized field on the sphere. In a particular situation, the rank of the matrix depends on the number of pixels, the number of spherical harmonics, the symmetries of the pixelization scheme and the presence of a mask. Taking into account the above mentioned components, we provide analytical expressions that constrain the rank of the matrix. They are obtained by expanding the determinant of the covariance matrix as a sum of determinants of matrices made up of spherical harmonics. We investigate these constraints for five different pixelizations that have been used in the context of Cosmic Microwave Background (CMB) data analysis: Cube, Icosahedron, Igloo, GLESP and HEALPix, finding that, at least in the considered cases, the HEALPix pixelization tends to provide a covariance matrix with a rank closer to the maximum expected theoretical value than the other pixelizations. The effect of the propagation of numerical errors in the regularity of the covariance matrix is also studied for different computational precisions, as well as the effect of adding a certain level of noise in order to regularize the matrix. In addition, we investigate the application of the previous results to a particular example that requires the inversion of the covariance matrix: the estimation of the CMB temperature power spectrum through the Quadratic Maximum Likelihood algorithm. Finally, some general considerations in order to achieve a regular covariance matrix are also presented.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Fixed-angle conjectures for the quantum approximate optimization algorithm on regular MaxCut graphs

The quantum approximate optimization algorithm (QAOA) is a near-term combinatorial optimization algorithm suitable for noisy quantum devices. However, little is known about performance guarantees for p > 2. A recent work computing MaxCut performance guarantees for 3-regular graphs conjectures that any d-regular graph evaluated at particular fixed angles has an approximation ratio greater than some worst-case guarantee. In this work, we provide numerical evidence for this fixed angle conjecture for p < 12. We compute and provide these angles via numerical optimization and tensor networks. These fixed angles serve for an optimization-free version of QAOA and have universally good performance on any 3-regular graph. Heuristic evidence is presented for the fixed angle conjecture on graph ensembles, which suggests that these fixed angles are "close" to global optimum. Under the fixed angle conjecture, QAOA has a larger performance guarantee than the Goemans Williamson algorithm on 3-regular graphs for p >= 11.

Wurtz, Jonathan↗
DOE OSTI2022

An ℓ 0 ℓ 2 -norm regularized regression model for construction of robust cluster expansions in multicomponent systems

In this work we introduce ℓ 0 ℓ 2 -norm regularization and hierarchy constraints into linear regression for the construction of cluster expansions to describe configurational disorder in materials. The approach is implemented through mixed integer quadratic programming (MIQP). The ℓ 2 -norm regularization is used to suppress intrinsic data noise, while the ℓ 0 -norm is used to penalize the number of nonzero elements in the solution. The hierarchy relation between clusters imposes relevant physics and is naturally included by the MIQP paradigm. As such, sparseness and cluster hierarchy can be well optimized to obtain a robust, converged set of effective cluster interactions with improved physical meaning. We demonstrate the effectiveness of ℓ 0 ℓ 2 -norm regularization in two high-component disordered rocksalt cathode material systems, where we compare the cross-validation, convergence speed, and the reproduction of phase diagrams, voltage profiles, and Li-occupancy energies with those of the conventional ℓ 1 -norm regularized cluster expansion models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Convolutional Dictionary Regularizers for Tomographic Inversion

There has been a growing interest in the use of data-driven regularizers to solve inverse problems associated with computational imaging systems. The convolutional sparse representation model has recently gained attention, driven by the development of fast algorithms for solving the dictionary learning and sparse coding problems for sufficiently large images and data sets. Nevertheless, this model has seen very limited application to tomographic reconstruction problems. In this paper, we present a model-based tomographic reconstruction algorithm using a learnt convolutional dictionary as a regularizer. The key contribution is the use of a data-dependent weighting scheme for the l 1 regularization to construct an effective denoising method that is integrated into the inversion using the Plug-and-Play reconstruction framework. Using simulated data sets we demonstrate that our approach can improve performance over traditional regularizers based on a Markov random field model and a patch-based sparse representation model for sparse and limited-view tomographic data sets.

Singanallur Vaidyanathan, Venkatakrishnan↗
DOE OSTI2014

Computer-aided detection of clustered microcalcifications in multiscale bilateral filtering regularized reconstructed digital breast tomosynthesis volume

Purpose: Develop a computer-aided detection (CADe) system for clustered microcalcifications in digital breast tomosynthesis (DBT) volume enhanced with multiscale bilateral filtering (MSBF) regularization. Methods: With Institutional Review Board approval and written informed consent, two-view DBT of 154 breasts, of which 116 had biopsy-proven microcalcification (MC) clusters and 38 were free of MCs, was imaged with a General Electric GEN2 prototype DBT system. The DBT volumes were reconstructed with MSBF-regularized simultaneous algebraic reconstruction technique (SART) that was designed to enhance MCs and reduce background noise while preserving the quality of other tissue structures. The contrast-to-noise ratio (CNR) of MCs was further improved with enhancement-modulated calcification response (EMCR) preprocessing, which combined multiscale Hessian response to enhance MCs by shape and bandpass filtering to remove the low-frequency structured background. MC candidates were then located in the EMCR volume using iterative thresholding and segmented by adaptive region growing. Two sets of potential MC objects, cluster centroid objects and MC seed objects, were generated and the CNR of each object was calculated. The number of candidates in each set was controlled based on the breast volume. Dynamic clustering around the centroid objects grouped the MC candidates to form clusters. Adaptive criteria were designed to reduce false positive (FP) clusters based on the size, CNR values and the number of MCs in the cluster, cluster shape, and cluster based maximum intensity projection. Free-response receiver operating characteristic (FROC) and jackknife alternative FROC (JAFROC) analyses were used to assess the performance and compare with that of a previous study. Results: Unpaired two-tailedt-test showed a significant increase (p < 0.0001) in the ratio of CNRs for MCs with and without MSBF regularization compared to similar ratios for FPs. For view-based detection, a sensitivity of 85% was achieved at an FP rate of 2.16 per DBT volume. For case-based detection, a sensitivity of 85% was achieved at an FP rate of 0.85 per DBT volume. JAFROC analysis showed a significant improvement in the performance of the current CADe system compared to that of our previous system (p = 0.003). Conclusions: MBSF regularized SART reconstruction enhances MCs. The enhancement in the signals, in combination with properly designed adaptive threshold criteria, effective MC feature analysis, and false positive reduction techniques, leads to a significant improvement in the detection of clustered MCs in DBT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Combined iterative reconstruction and image-domain decomposition for dual energy CT using total-variation regularization

Purpose: Dual-energy CT (DECT) is being increasingly used for its capability of material decomposition and energy-selective imaging. A generic problem of DECT, however, is that the decomposition process is unstable in the sense that the relative magnitude of decomposed signals is reduced due to signal cancellation while the image noise is accumulating from the two CT images of independent scans. Direct image decomposition, therefore, leads to severe degradation of signal-to-noise ratio on the resultant images. Existing noise suppression techniques are typically implemented in DECT with the procedures of reconstruction and decomposition performed independently, which do not explore the statistical properties of decomposed images during the reconstruction for noise reduction. In this work, the authors propose an iterative approach that combines the reconstruction and the signal decomposition procedures to minimize the DECT image noise without noticeable loss of resolution. Methods: The proposed algorithm is formulated as an optimization problem, which balances the data fidelity and total variation of decomposed images in one framework, and the decomposition step is carried out iteratively together with reconstruction. The noise in the CT images from the proposed algorithm becomes well correlated even though the noise of the raw projections is independent on the two CT scans. Due to this feature, the proposed algorithm avoids noise accumulation during the decomposition process. The authors evaluate the method performance on noise suppression and spatial resolution using phantom studies and compare the algorithm with conventional denoising approaches as well as combined iterative reconstruction methods with different forms of regularization. Results: On the Catphan©600 phantom, the proposed method outperforms the existing denoising methods on preserving spatial resolution at the same level of noise suppression, i.e., a reduction of noise standard deviation by one order of magnitude. This improvement is mainly attributed to the high noise correlation in the CT images reconstructed by the proposed algorithm. Iterative reconstruction using different regularization, including quadratic orq-generalized Gaussian Markov random field regularization, achieves similar noise suppression from high noise correlation. However, the proposed TV regularization obtains a better edge preserving performance. Studies of electron density measurement also show that our method reduces the average estimation error from 9.5% to 7.1%. On the anthropomorphic head phantom, the proposed method suppresses the noise standard deviation of the decomposed images by a factor of ∼14 without blurring the fine structures in the sinus area. Conclusions: The authors propose a practical method for DECT imaging reconstruction, which combines the image reconstruction and material decomposition into one optimization framework. Compared to the existing approaches, our method achieves a superior performance on DECT imaging with respect to decomposition accuracy, noise reduction, and spatial resolution.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Iterative reconstruction for CT perfusion with a prior-image induced hybrid nonlocal means regularization: Phantom studies

Purpose: In computed tomography perfusion (CTP) imaging, an initial phase CT acquired with a high-dose protocol can be used to improve the image quality of later phase CT acquired with a low-dose protocol. For dynamic regions, signals in the later low-dose CT may not be completely recovered if the initial CT heavily regularizes the iterative reconstruction process. The authors propose a hybrid nonlocal means (hNLM) regularization model for iterative reconstruction of low-dose CTP to overcome the limitation of the conventional prior-image induced penalty. Methods: The hybrid penalty was constructed by combining the NLM of the initial phase high-dose CT in the stationary region and later phase low-dose CT in the dynamic region. The stationary and dynamic regions were determined by the similarity between the initial high-dose scan and later low-dose scan. The similarity was defined as a Gaussian kernel-based distance between the patch-window of the same pixel in the two scans, and its measurement was then used to weigh the influence of the initial high-dose CT. For regions with high similarity (e.g., stationary region), initial high-dose CT played a dominant role for regularizing the solution. For regions with low similarity (e.g., dynamic region), the regularization relied on a low-dose scan itself. This new hNLM penalty was incorporated into the penalized weighted least-squares (PWLS) for CTP reconstruction. Digital and physical phantom studies were performed to evaluate the PWLS-hNLM algorithm. Results: Both phantom studies showed that the PWLS-hNLM algorithm is superior to the conventional prior-image induced penalty term without considering the signal changes within the dynamic region. In the dynamic region of the Catphan phantom, the reconstruction error measured by root mean square error was reduced by 42.9% in PWLS-hNLM reconstructed image. Conclusions: The PWLS-hNLM algorithm can effectively use the initial high-dose CT to reconstruct low-dose CTP in the stationary region while reducing its influence in the dynamic region.

60 APPLIED LIFE SCIENCES↗