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At least 253 records · Page 14

Uniform-in-phase-space data selection with iterative normalizing flows

Improvements in computational and experimental capabilities are rapidly increasing the amount of scientific data that are routinely generated. In applications that are constrained by memory and computational intensity, excessively large datasets may hinder scientific discovery, making data reduction a critical component of data-driven methods. Datasets are growing in two directions: the number of data points and their dimensionality. Whereas dimension reduction typically aims at describing each data sample on lower-dimensional space, the focus here is on reducing the number of data points. A strategy is proposed to select data points such that they uniformly span the phase-space of the data. The algorithm proposed relies on estimating the probability map of the data and using it to construct an acceptance probability. An iterative method is used to accurately estimate the probability of the rare data points when only a small subset of the dataset is used to construct the probability map. Instead of binning the phase-space to estimate the probability map, its functional form is approximated with a normalizing flow. Therefore, the method naturally extends to high-dimensional datasets. The proposed framework is demonstrated as a viable pathway to enable data-efficient machine learning when abundant data are available.

97 MATHEMATICS AND COMPUTING↗

Improvements to the Griffin Transport Solvers

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. This document summarizes the transport solver development efforts pursued during Fiscal Year 2022. We added the multiphysics transient capability for the coarse-mesh finite difference accelerated Richardson iteration for discontinuous finite element method discrete ordinates (DFEM-SN) scheme to support high-order heterogeneous transport simulations. HFEM (hybrid finite element method) - PN (spherical harmonics expansion) was completed and red-black iteration was added for solving the HFEM-PN system with both preconditioned Jacobian-free Newton Krylov and Richardson iteration solvers. The HFEM-PN scheme, as one of the low-order transport schemes, is expected for supporting routine design simulations. Pin power reconstruction capability was also designed and implemented with the Griffin ISOXML module to enhance all the low-order transport solvers for more accurate multiphysics simulations. Numerical results are presented for demonstrating the capabilities and verifying their performance, and future works are discussed.

97 MATHEMATICS AND COMPUTING↗

Convergence Analysis of the Alternating Anderson–Picard Method for Nonlinear Fixed-Point Problems

Anderson acceleration (AA) has been widely used to solve nonlinear fixed-point problems due to its rapid convergence. This work focuses on a variant of AA in which multiple Picard iterations are performed between each AA step, referred to as the Alternating Anderson–Picard (AAP) method. Furthermore, despite introducing more “slow” Picard iterations, this method has been shown to be efficient and even more robust in both linear and nonlinear cases. However, there is a lack of theoretical analysis for AAP in the nonlinear case. In this paper, we address this gap by establishing the equivalence between AAP and a multisecant-GMRES method that uses GMRES to solve a multisecant linear system at each iteration. From this perspective, we show that AAP “converges” to the Newton-GMRES method. Specifically, as the residual approaches zero, the multisecant matrix, the approximate Jacobian inverse, the search direction, and the optimization gain of AAP converge to their counterparts in the Newton-GMRES method. These connections provide insights for analyzing the asymptotic convergence properties of AAP. Consequently, we show that AAP is locally 𝑞-linear convergent and provide an upper bound for the convergence factor of AAP. To validate the theoretical results, numerical examples are provided.

Anderson acceleration↗

QuadSync: Quadrifocal tensor synchronization via Tucker decomposition

In structure from motion, quadrifocal tensors capture more information than their pairwise counterparts (essential matrices), yet they have often been thought of as impractical and only of theoretical interest. In this work, we challenge such beliefs by providing a new framework to recover n cameras from the corresponding collection of quadrifocal tensors. We form the block quadrifocal tensor and show that it admits a Tucker decomposition whose factor matrices are the stacked camera matrices, and which thus has a multilinear rank of (4,4,4,4) independent of n. We develop the first synchronization algorithm for quadrifocal tensors, using Tucker decomposition, alternating direction method of multipliers, and iteratively reweighted least squares. We further establish relationships between the block quadrifocal, trifocal, and bifocal tensors, and introduce an algorithm that jointly synchronizes these three entities. Numerical experiments demonstrate the effectiveness of our methods on modern datasets, indicating the potential and importance of using higher-order information in synchronization.

Miao, Daniel [University of Minnesota]↗

Development of a Practical Secondary Control for Hardware Microgrids

Practical, vendor-agnostic interoperability guidelines for the secondary control architecture of microgrids (MGs) with multiple grid-forming (GFM) inverter-based resources (IBRs) have not yet been developed. Therefore, this paper proposes a generic and vendor-agnostic secondary control architecture that operates with all GFM IBRs and synchronous generators. This secondary control does not require the use of additional measurement devices in the MG and utilizes the inherent communication systems of the GFM units, such as Modbus TCP/IP. The practical challenges of Modbus registers, such as packet loss and quantization error, and their detrimental impacts on secondary control actions are investigated. The proposed three-stage modification for any secondary control architecture to mitigate these impacts includes: 1) averaging the data read, 2) situational event-triggering of the controller, and 3) finite iteration of the controlling action. The proposed method is validated using a 3-..phi.., 480 V, 60 Hz, 500 kVA laboratory hardware microgrid with commercial two GFM IBRs and one diesel generator. The experimental results corroborates the fact the proposed modification in the secondary control architecture is advantageous for practical usage under erroneous measurements.

communication systems↗

Optimization of battery swapping infrastructure for e-commerce drone delivery

Drone delivery is widely-researched to alter the current e-commerce delivery convention for providing short delivery lead times. Yet, flight range of drones, constrained by the available battery technology, sets a milestone toward realizing the sole-drone delivery. To tackle with the flight range limitation, locating automated battery swapping machines (ABSM) have been proposed and a few studies modeled the problem. Using the ABSMs, drones can be loaded with fully-charged batteries along the route to a demand location. Here, we introduce a mixed-integer nonlinear program to model the problem. The objective of the program is to optimally select ABSM locations, determine the delivery-mode choices (drone-only, truck-only, and mixed delivery) of demand locations, find drone delivery routes, and approximate the baseline requirements for the number of drones and batteries needed. The program minimizes the overall delivery system costs including: ABSM, delivery, drone ownership, battery inventory, and service congestion. A cutting-plane method is developed to find exact solutions in finite iterations. Computational experiments showed that the method quickly yields the optimal solution to instances with less than 60 ABSM candidates and 20 demand locations. A case study shows that the optimal drone delivery infrastructure can save almost 20% cost compared to the conventional truck-only delivery. Sensitivity analyses were conducted to reveal the impact of key parameters in the decision-making and found that a decrease in the ABSM and drone costs highly affect the system cost.

25 ENERGY STORAGE↗

A method for achieving complete microbial genomes and improving bins from metagenomics data

Metagenomics facilitates the study of the genetic information from uncultured microbes and complex microbial communities. Assembling complete microbial genomes ( i.e ., circular with no misassemblies) from metagenomics data is difficult because most samples have high organismal complexity and strain diversity. Less than 100 circularized bacterial and archaeal genomes have been assembled from metagenomics data despite the thousands of datasets that are available. Circularized genomes are important for (1) building a reference collection as scaffolds for future assemblies, (2) providing complete gene content of a genome, (3) confirming little or no contamination of a genome, (4) studying the genomic context and synteny of genes, and (5) linking protein coding genes to ribosomal RNA genes to aid metabolic inference in 16S rRNA gene sequencing studies. We developed a method to achieve circularized genomes using iterative assembly, binning, and read mapping. In addition, this method exposes potential misassemblies from k-mer based assemblies. We chose species of the Candidate Phyla Radiation (CPR) to focus our initial efforts because they have small genomes and are only known to have one ribosomal RNA operon. We present 34 circular CPR genomes, one circular Margulisbacteria genome, and two circular megaphage genomes from 19 public and published datasets. We demonstrate findings that would likely be difficult without circularizing genomes, including that ribosomal genes are likely not operonic in the majority of CPR, and that some CPR harbor diverged forms of RNase P RNA. Code and a tutorial for this method is available at https://github.com/lmlui/Jorg .

Lui, Lauren↗

Handling Iterative Solvers in an Algorithmic Differentiation Framework Using Implicit Methods

Differentiable programming is a powerful concept as it enables the seemly propagation of gradients through functions, algorithms, and/or whole physics simulations. These gradients are useful for a wide variety of applications, including sensitivity studies and machine learning, but one of particular interest is optimization. Gradient-based optimization, enabled through automatic/algorithmic differentiation (AD), can be used on predictive physical models to efficiently optimize a set of design variables. AD methods are a particularly promising approach to complex physics simulations because they can be shown to scale well with an increasing number of design variables; however, care must be taken when coupling between different models or different states of a single model.

algorithmic differentiation↗

All-optical image denoising using a diffractive visual processor

Abstract Image denoising, one of the essential inverse problems, targets to remove noise/artifacts from input images. In general, digital image denoising algorithms, executed on computers, present latency due to several iterations implemented in, e.g., graphics processing units (GPUs). While deep learning-enabled methods can operate non-iteratively, they also introduce latency and impose a significant computational burden, leading to increased power consumption. Here, we introduce an analog diffractive image denoiser to all-optically and non-iteratively clean various forms of noise and artifacts from input images – implemented at the speed of light propagation within a thin diffractive visual processor that axially spans <250 × λ, where λ is the wavelength of light. This all-optical image denoiser comprises passive transmissive layers optimized using deep learning to physically scatter the optical modes that represent various noise features, causing them to miss the output image Field-of-View (FoV) while retaining the object features of interest. Our results show that these diffractive denoisers can efficiently remove salt and pepper noise and image rendering-related spatial artifacts from input phase or intensity images while achieving an output power efficiency of ~30–40%. We experimentally demonstrated the effectiveness of this analog denoiser architecture using a 3D-printed diffractive visual processor operating at the terahertz spectrum. Owing to their speed, power-efficiency, and minimal computational overhead, all-optical diffractive denoisers can be transformative for various image display and projection systems, including, e.g., holographic displays.

36 MATERIALS SCIENCE↗

Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems

Simulation of multiphase flow in the subsurface is well-known to be computationally challenging. While there have been many studies that have explored approaches to overcoming these challenges, they often utilize relatively simple case studies. In this paper, we focus on the unique numerical challenges posed by modeling large-scale engineered subsurface systems, characterized by discrete features embedded in a heterogeneous natural subsurface setting. The man-made features such as shafts, tunnels, and barriers often cause multiple challenges in modeling the domain for multiphase porous media flow. This flow scenario can have a wide range of applications such as nuclear waste repositories, enhanced recovery of a petroleum reservoir, geothermal engineering, and carbon sequestration. An example of these severe numerical challenges is the case of performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the only operating deep geological repository in the US, which simulates extreme material properties of bedded salt rock formation and extreme contrast due to open excavation next to the formation. The models have extremes not only of permeability and porosity but also of the constitutive models needed for multiphase flow; additionally, they have process models like salt creep closure reducing porosity over time, fracturing in clay and anhydrite interbeds of the bedded salt, gas generation from the waste materials, and unintentional human borehole intrusions in some scenarios. Numerical simulations require the solution of coupled systems of nonlinear PDEs; in our work, we use the open-source simulator PFLOTRAN which is based on Finite Volume discretization. The solution of the nonlinear equations requires use of the Newton-Raphson iteration at each time step, which entails the solution of the linearized Jacobian system at each iteration. The effects of all the processes (i.e., large number of unknowns, highly nonlinear constitutive relations, large contrasts in material properties in short distances) lead to an ill-conditioned Jacobian matrix that severely challenges traditional linear solver, i.e., stabilized biconjugate gradient with block Jacobi incomplete LU preconditioner (BCGS-ILU) leading to non-convergence for traditional Newton-Raphson nonlinear solver causing unacceptably long computation time for each model. This paper presents linear solvers such as constrained pressure residual (CPR) two-stage preconditioner with alternate-block-factorization (ABF) and quasi- implicit pressure and explicit saturation (QIMPES) decouplers and flexible generalized residual solver (FGMRES). The new general-purpose nonlinear solver, Newton trust-region dogleg Cauchy (NTRDC), is also introduced to resolve extreme nonlinearities in the models. We demonstrate the effectiveness of each method relative to the default BCGS-Newton solver. The two best cases had nearly 50 times speed-up and achieved completion of a simulation in 14 hours that never completed due to non-convergence with the default solver. We also investigate the strong scalability of each method and discuss some of the deficiencies found for Block Jacobi preconditioner using parallel domain decomposition, and node packing effects of modern processor architecture.

Preconditioner, Nonlinear, Porous media, Multiphas↗

Parallel-in-Time Solution of Allen-Cahn Equations by Integrating Operator Learning into the Parareal Method

While recent advances in deep learning have shown promising efficiency gains in solving time-dependent partial differential equations (PDEs), matching the accuracy of conventional numerical solvers still remains a challenge. One strategy to improve the accuracy of deep learning-based solutions for time-dependent PDEs is to use the learned model as the coarse propagator in the Parareal method and a traditional numerical method as the fine solver. However, successful integration of deep learning into the Parareal method requires consistency between the coarse and fine solvers, particularly for PDEs exhibiting rapid changes such as sharp transitions. Here, to ensure this consistency, we propose using convolutional neural networks (CNNs) to learn the fully discrete time-stepping operator defined by the same numerical scheme employed as the fine solver. We demonstrate the effectiveness of the proposed method in solving the classical and mass-conservative Allen–Cahn (AC) equations. Through iterative updates in the Parareal algorithm, our approach achieves a significant computational speedup compared to traditional fine solvers while converging to high-accuracy solutions. Our results highlight that the proposed hybrid Parareal algorithm effectively accelerates simulations, particularly when implemented on multiple GPUs, and converges to the desired accuracy in only a few iterations. Another advantage of our method is that the CNN model is trained on trajectory-based data generated from random initial conditions, such that the trained model can be used to solve the AC equations with various initial conditions without retraining. This work demonstrates the potential of integrating neural network methods into parallel-in-time frameworks for efficient and accurate simulations of time-dependent PDEs.

97 MATHEMATICS AND COMPUTING↗

AI-enabled high-resolution scanning coherent diffraction imaging

Ptychographic imaging is a powerful means of imaging beyond the resolution limits of typical x-ray optics. Capturing recovered images from raw ptychographic data, however, requires the solution of an inverse problem, namely, phase retrieval. Phase retrieval algorithms are computationally expensive, which precludes real-time imaging. In this work, we propose PtychoNN, an approach to solve the ptychography data inversion problem based on a deep convolutional neural network. We demonstrate how the proposed method can be used to predict real-space structure and phase at each scan point solely from the corresponding far-field diffraction data. Our results demonstrate the practical application of machine learning to recover high fidelity amplitude and phase contrast images of a real sample hundreds of times faster than current ptychography reconstruction packages. Furthermore, by overcoming the constraints of iterative model-based methods, we can significantly relax sampling constraints on data acquisition while still producing an excellent image of the sample. Besides drastically accelerating acquisition and analysis, this capability has profound implications for the imaging of dose sensitive, dynamic, and extremely voluminous samples.

47 OTHER INSTRUMENTATION↗

A second-order-in-time, explicit approach addressing the redundancy in the low-Mach, variable-density Navier-Stokes equations

A novel algorithm for explicit temporal discretization of the variable-density, low-Mach Navier-Stokes equations is presented here in this study. Recognizing there is a redundancy between the mass conservation equation, the equation of state, and the transport equation(s) for the scalar(s) which characterize the thermochemical state, and that it destabilizes explicit methods, we demonstrate how to analytically eliminate the redundancy and propose an iterative scheme to solve the resulting transformed scalar equations. The method obtains second-order accuracy in time regardless of the number of iterations, so one can terminate this subproblem once stability is achieved. Hence, flows with larger density ratios can be simulated while still retaining the efficiency, low cost, and parallelizability of an explicit scheme. The temporal discretization algorithm is used within a pseudospectral direct numerical simulation which extends the method of Kim, Moin, and Moser for incompressible flow to the variable-density, low-Mach setting, where we demonstrate stability for density ratios up to ~25.7.

97 MATHEMATICS AND COMPUTING↗

Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC

In this work, we present an efficient implementation of polynomial filtering methods in PARSEC, a real-space pseudopotential based Kohn–Sham density functional theory solver. The implementation described here improves upon a Chebyshev-filtered subspace iteration algorithm used in the previous version of PARSEC. We present a hybrid polynomial filtering scheme that combines Chebyshev-filtered subspace iteration and a spectrum slicing method that partitions the spectrum into several spectral slices and uses bandpass-filtered subspace iteration to compute approximate eigenpairs within each interior slice simultaneously. We describe a procedure to partition a spectrum and construct polynomial filters. We also discuss a number of practical issues such as the use of appropriate data layouts for carrying out the computation on a two-dimensional process grid and how to achieve good load balance by allocating an appropriate number of process groups to each spectral slice. Numerical examples are presented to demonstrate the effectiveness of the hybrid polynomial filtering method as well as the superior parallel scalability of spectrum slicing in comparison to that of Chebyshev-filtered subspace iteration.

97 MATHEMATICS AND COMPUTING↗

Pressure stability in explicitly coupled simulations of poromechanics with application to CO 2 sequestration

We study in detail the pressure stabilizing effects of the non-iterated fixed-stress splitting in poromechanical problems which are nearly undrained and incompressible. When applied in conjunction with a spatial discretization which does not satisfy the discrete inf–sup condition, namely a mixed piecewise linear–piecewise constant spatial discretization, the explicit fixed-stress scheme can have a pressure stabilizing effect in transient problems. This effect disappears, however, upon time step refinement or the attainment of steady state. The interpretation of the scheme as an Augmented Lagrangian method similar to Uzawa iteration for incompressible flow helps explain these results. Moreover, due to the slowly evolving solution within undrained seal regions, we show that the explicit fixed-stress scheme requires very large time steps to reveal its pressure stabilizing effect in examples of geologic CO 2 sequestration. We note that large time steps can result in large errors in drained regions, such as the aquifer or reservoir regions of these examples, and can prevent convergence of nonlinear solvers in the case of multiphase flows, which can make the explicit scheme an unreliable source of pressure stabilization. We conclude by demonstrating that pressure jump stabilization is as effective in the explicit fixed-stress setting as in the fully implicit setting for undrained problems, while maintaining the stability and convergence of the fixed-stress split for drained problems.

58 GEOSCIENCES↗

An empirical method for geometric calibration of a photon counting detector-based cone beam CT system

BACKGROUND: Geometric calibration is essential in developing a reliable computed tomography (CT) system. It involves estimating the geometry under which the angular projections are acquired. Geometric calibration of cone beam CTs employing small area detectors, such as currently available photon counting detectors (PCDs), is challenging when using traditional-based methods due to detectors’ limited areas. OBJECTIVE: This study presented an empirical method for the geometric calibration of small area PCD-based cone beam CT systems. METHODS: Unlike the traditional methods, we developed an iterative optimization procedure to determine geometric parameters using the reconstructed images of small metal ball bearings (BBs) embedded in a custom-built phantom. An objective function incorporating the sphericities and symmetries of the embedded BBs was defined to assess performance of the reconstruction algorithm with the given initial estimated set of geometric parameters. The optimal parameter values were those which minimized the objective function. The TIGRE toolbox was employed for fast tomographic reconstruction. To evaluate the proposed method, computer simulations were carried out using various numbers of spheres placed in various locations. Furthermore, efficacy of the method was experimentally assessed using a custom-made benchtop PCD-based cone beam CT. RESULTS: Computer simulations validated the accuracy and reproducibility of the proposed method. The precise estimation of the geometric parameters of the benchtop revealed high-quality imaging in CT reconstruction of a breast phantom. Within the phantom, the cylindrical holes, fibers, and speck groups were imaged in high fidelity. The CNR analysis further revealed the quantitative improvements of the reconstruction performed with the estimated parameters using the proposed method. CONCLUSION: Apart from the computational cost, we concluded that the method was easy to implement and robust.

Instruments & Instrumentation↗

Dark Energy Survey Year 6 Results: improved mitigation of spatially varying observational systematics with masking

As photometric surveys reach unprecedented statistical precision, systematic uncertainties increasingly dominate large-scale structure probes relying on galaxy number density. Defining the final survey footprint is critical, as it excludes regions affected by artefacts or suboptimal observing conditions. For galaxy clustering, spatially varying observational systematics, such as seeing, are a leading source of bias. Template maps of contaminants are used to derive spatially dependent corrections, but extreme values may fall outside the applicability range of mitigation methods, compromising correction reliability. The complexity and accuracy of systematics modelling depend on footprint conservativeness, with aggressive masking enabling simpler, robust mitigation. We present a unified approach to define the DES Year 6 joint footprint, integrating observational systematics templates and artefact indicators that degrade mitigation performance. This removes extreme values from an initial seed footprint, leading to the final joint footprint. By evaluating the DES Year 6 lens sample MagLim++ plus plus on this footprint, we enhance the Iterative Systematics Decontamination (ISD) method, detecting non-linear systematic contamination and improving correction accuracy. While the mask's impact on clustering is less significant than systematics decontamination, it remains non-negligible, comparable to statistical uncertainties in certain w(theta) scales and redshift bins. Supporting coherent analyses of galaxy clustering and cosmic shear, the final footprint spans 4031.04 deg2, setting the basis for DES Year 6 1x2pt, 2x2pt, and 3x2pt analyses. This work highlights how targeted masking strategies optimise the balance between statistical power and systematic control in Stage-III and -IV surveys.

Rodríguez-Monroy, M. [Madrid, IFT; IJCLab, Orsay]↗

A Physics-Driven Deep-Learning Network for Solving Nonlinear Inverse Problems

Geosteering inversion, which can be viewed as a nonlinear inverse problem, is an important technique used by directional drilling. Traditional methods that rely on iterative procedures and regularization are sensitive to the selection of initial values and can be slow due to convergence issues. In industrial applications, a lookup table is used to produce fast predictions. However, performance is not guaranteed by this approach due to the limitation of the hardware. In this paper, we propose a novel physics-driven deep-learning framework for providing a fast, accurate surrogate to solve the inverse problem. Particularly, leveraged by the forward physical model and 1D convolutional neural network (1D-CNN), the proposed method provides more reliable solutions to the inverse problem with improved performance. In addition, a new physics-driven loss function is introduced to accommodate both the model misfit and the data misfit. In conclusion, our experiments demonstrate the effectiveness of our method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗