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At least 55 records · Page 3

Survey of Deep Learning and Physics-Based Approaches in Computational Wave Imaging

Computational wave imaging (CWI) extracts hidden structure and physical properties of a volume of material by analyzing wave signals that traverse that volume. Applications include seismic exploration of the Earth’s subsurface, acoustic imaging and nondestructive testing (NDT) in material science, and ultrasound computed tomography (USCT) in medicine. Current approaches for solving CWI problems can be divided into two categories: those rooted in traditional physics and those based on deep learning. Physics-based methods stand out for their ability to provide high-resolution and quantitatively accurate estimates of acoustic properties within the medium. However, they can be computationally intensive and are susceptible to ill-posedness and nonconvexity typical of CWI problems. Machine learning (ML)-based computational methods have recently emerged, offering a different perspective to address these challenges. Diverse scientific communities have independently pursued the integration of deep learning in CWI. This review discusses how contemporary scientific ML techniques, and deep neural networks in particular, have been developed to enhance and integrate with traditional physics-based methods for solving CWI problems. We present a structured framework that consolidates existing research spanning multiple domains, including computational imaging, wave physics, and data science. This study concludes with important lessons learned from existing ML-based methods and identifies technical hurdles and emerging trends through a systematic analysis of the extensive literature on this topic.

42 ENGINEERING↗

High-fidelity holographic beam shaping with optimal transport and phase diversity

A phase-only spatial light modulator (SLM) provides a powerful way to shape laser beams into arbitrary intensity patterns but at the cost of a hard computational problem of determining an appropriate SLM phase. Here, we show that optimal transport methods can generate approximate solutions to this problem that serve as excellent initializations for iterative phase retrieval algorithms, yielding vortex-free solutions with superior accuracy and efficiency. Additionally, we show that analogous algorithms can be used to measure the intensity and phase of the input beam incident upon the SLM via phase diversity imaging. These techniques furnish flexible and convenient solutions to the computational challenges of beam shaping with an SLM.

47 OTHER INSTRUMENTATION↗

Towards Quantum Computing Phase Diagrams of Gauge Theories with Thermal Pure Quantum States

The phase diagram of strong interactions in nature at finite temperature and chemical potential remains largely theoretically unexplored due to inadequacy of Monte-Carlo–based computational techniques in overcoming a sign problem. Quantum computing offers a sign-problem-free approach, but evaluating thermal expectation values is generally resource intensive on quantum computers. To facilitate thermodynamic studies of gauge theories, we propose a generalization of the thermal-pure-quantum-state formulation of statistical mechanics applied to constrained gauge-theory dynamics, and numerically demonstrate that the phase diagram of a simple low-dimensional gauge theory is robustly determined using this approach, including mapping a chiral phase transition in the model at finite temperature and chemical potential. Quantum algorithms, resource requirements, and algorithmic and hardware error analysis are further discussed to motivate future implementations. Thermal pure quantum states, therefore, may present a suitable candidate for efficient thermal simulations of gauge theories in the era of quantum computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Accelerating Asymptotically Exact MCMC for Computationally Intensive Models via Local Approximations

We construct a new framework for accelerating Markov chain Monte Carlo in posterior sampling problems where standard methods are limited by the computational cost of the likelihood, or of numerical models embedded therein. Our approach introduces local approximations of these models into the Metropolis–Hastings kernel, borrowing ideas from deterministic approximation theory, optimization, and experimental design. Previous efforts at integrating approximate models into inference typically sacrifice either the sampler’s exactness or efficiency; our work seeks to address these limitations by exploiting useful convergence characteristics of local approximations. We prove the ergodicity of our approximate Markov chain, showing that it samples asymptotically from the exact posterior distribution of interest. We describe variations of the algorithm that employ either local polynomial approximations or local Gaussian process regressors. Our theoretical results reinforce the key observation underlying this article: when the likelihood has some local regularity, the number of model evaluations per Markov chain Monte Carlo (MCMC) step can be greatly reduced without biasing the Monte Carlo average. Numerical experiments demonstrate multiple order-of-magnitude reductions in the number of forward model evaluations used in representative ordinary differential equation (ODE) and partial differential equation (PDE) inference problems, with both synthetic and real data. Supplementary materials for this article are available online.

97 MATHEMATICS AND COMPUTING↗

Fast model-based scenario optimization in NSTX-U enabled by analytic gradient computation

Model-based optimization offers a systematic approach to advanced scenario planning. In this case, the feedforward-control inputs (actuator trajectories) that are needed to attain and sustain a desired scenario are obtained by solving a nonlinear constrained optimization problem. This class of problems generally minimize a cost function that measures the difference between desired and actual plasma states. Several numerical optimization algorithms, such as sequential quadratic programming, require repeated calculation of the cost function gradients with respect to the input trajectories. Calculating these gradients numerically can be computationally intensive, increasing the time needed to solve the feedforward-control optimization problem. Here, this work introduces a method to analytically calculate these cost function gradients from the current profile evolution model. This can significantly reduce the computational time and allow for fast feedforward-control optimization, which would eventually enable optimal scenario planning between discharges. The performance of the feedforward optimizer with analytical gradients is compared to a traditional optimization algorithm based on numerical gradients for different NSTX-U scenarios. The plasma dynamics in the optimization algorithm are simulated using the Control Oriented Transport SIMulator (COTSIM). Results of the work show that analytical gradients consistently reduce the computation time while achieving trajectories that are comparable to those obtained by traditional optimization algorithms based on numerical gradients.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A Bayesian approach for parameter estimation and prediction using a computationally intensive model

Bayesian methods have been successful in quantifying uncertainty in physics-based problems in parameter estimation and prediction. In these cases, physical measurements y are modeled as the best fit of a physics-based model eta(theta), where theta denotes the uncertain, best input setting. Hence the statistical model is of the form y = eta(theta) + c, where epsilon accounts for measurement, and possibly other, error sources. When nonlinearity is present in eta(center dot), the resulting posterior distribution for the unknown parameters in the Bayesian formulation is typically complex and nonstandard, requiring computationally demanding computational approaches such as Markov chain Monte Carlo (MCMC) to produce multivariate draws from the posterior. Although generally applicable, MCMC requires thousands (or even millions) of evaluations of the physics model eta(center dot). This requirement is problematic if the model takes hours or days to evaluate. To overcome this computational bottleneck, we present an approach adapted from Bayesian model calibration. This approach combines output from an ensemble of computational model runs with physical measurements, within a statistical formulation, to carry out inference. A key component of this approach is a statistical response surface, or emulator, estimated from the ensemble of model runs. We demonstrate this approach with a case study in estimating parameters for a density functional theory model, using experimental mass/binding energy measurements from a collection of atomic nuclei. We also demonstrate how this approach produces uncertainties in predictions for recent mass measurements obtained at Argonne National Laboratory.

Higdon, Dave↗

Bowtie filters for dedicated breast CT: Theory and computational implementation

Purpose: To design bowtie filters with improved properties for dedicated breast CT to improve image quality and reduce dose to the patient. Methods: The authors present three different bowtie filters designed for a cylindrical 14-cm diameter phantom with a uniform composition of 40/60 breast tissue, which vary in their design objectives and performance improvements. Bowtie design #1 is based on single material spectral matching and produces nearly uniform spectral shape for radiation incident upon the detector. Bowtie design #2 uses the idea of basis material decomposition to produce the same spectral shape and intensity at the detector, using two different materials. Bowtie design #3 eliminates the beam hardening effect in the reconstructed image by adjusting the bowtie filter thickness so that the effective attenuation coefficient for every ray is the same. All three designs are obtained using analytical computational methods and linear attenuation coefficients. Thus, the designs do not take into account the effects of scatter. The authors considered this to be a reasonable approach to the filter design problem since the use of Monte Carlo methods would have been computationally intensive. The filter profiles for a cone-angle of 0° were used for the entire length of each filter because the differences between those profiles and the correct cone-beam profiles for the cone angles in our system are very small, and the constant profiles allowed construction of the filters with the facilities available to us. For evaluation of the filters, we used Monte Carlo simulation techniques and the full cone-beam geometry. Images were generated with and without each bowtie filter to analyze the effect on dose distribution, noise uniformity, and contrast-to-noise ratio (CNR) homogeneity. Line profiles through the reconstructed images generated from the simulated projection images were also used as validation for the filter designs. Results: Examples of the three designs are presented. Initial verification of performance of the designs was done using analytical computations of HVL, intensity, and effective attenuation coefficient behind the phantom as a function of fan-angle with a cone-angle of 0°. The performance of the designs depends only weakly on incident spectrum and tissue composition. For all designs, the dynamic range requirement on the detector was reduced compared to the no-bowtie-filter case. Further verification of the filter designs was achieved through analysis of reconstructed images from simulations. Simulation data also showed that the use of our bowtie filters can reduce peripheral dose to the breast by 61% and provide uniform noise and CNR distributions. The bowtie filter design concepts validated in this work were then used to create a computational realization of a 3D anthropomorphic bowtie filter capable of achieving a constant effective attenuation coefficient behind the entire field-of-view of an anthropomorphic breast phantom. Conclusions: Three different bowtie filter designs that vary in performance improvements were described and evaluated using computational and simulation techniques. Results indicate that the designs are robust against variations in breast diameter, breast composition, and tube voltage, and that the use of these filters can reduce patient dose and improve image quality compared to the no-bowtie-filter case.

60 APPLIED LIFE SCIENCES↗

CTF Parallel Performance Improvements

CTF is a modernized version of COBRA-TF (Coolant Boiling in Rod Arrays-Two Fluid), which is a thermal hydraulic (T/H) sub-channel code based on a two-phase, two-fluid model that formulates the conservation equations of mass, energy, and momentum for three fields of vapor, continuous liquid, and entrained liquid droplets. Under the Consortium for Advanced Simulation of Light Water Reactors (CASL) program sponsored by the U.S. Department of Energy, CTF is being further developed and improved for modeling and simulation of light water reactors. The code improvements for predicting T/H responses of pressurized water reactor (PWR) cores are focused on its applications to specific challenge problems deemed significant to the industry, such as departure from nucleate boiling (DNB) and crud-induced power shift. The code is also being used for T/H feedback in normal operating condition depletions in PWR and boiling water reactor designs in the reactor core simulator, Virtual Environment for Reactor Applications Core Simulator (VERA-CS), being developed by CASL. CTF modifications under the CASL program include software optimization, new closure models, and parallelization for modeling full reactor core T/H responses. The purpose of this work was to improve the parallel performance of CTF. CTF was originally parallelized via a domain-decomposition strategy using the Message Passing Interface (MPI), in which the basis of a solution domain was a physical assembly in the model. In other words, a user who wanted to perform a parallel solution with CTF had to provide the code one processor per assembly in the model (e.g., 56 cores for a 56 assembly quarter-core model, or 193 cores for a 193 assembly full-core model). This design was rigid, demanding a very specific number of processors for a model; furthermore, when CTF was run in VERA-CS-which typically uses thousands of processors- many processors sat idle during the CTF solve because CTF was unable to use any more processors than there are physical assemblies. This was not necessarily a problem if the CTF execution speed was very fast, but the average time spent in a CTF solve for prototypical PWR operating conditions was significant (i.e., over 20 % of the simulation wall time was being spent in CTF for a standard core depletion simulation). Larger, more computationally intensive simulations performed in support of the CASL DNB challenge problem demonstrated a need for improvements in this original parallelization approach. The specific goal of this work was to allow CTF to use more processors than there are physical assemblies in the model, which would not only speed up CTF and improve the overall efficiency of VERA-CS but also give users more-flexible options for executing their simulations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

SPARTAN (Scalable Probabilistic Application Reconfigurable Tensor Autonomous Network)

The technical founder of Ludwig Computing Inc has been competitively selected for support by Cyclotron Road, a U.S. Department of Energy (DOE) Advanced Manufacturing Office (AMO) Lab-Embedded Entrepreneurship Program (LEEP) through an approved merit review process. Ludwig Computing Inc, supported by the U.S. Department of Energy's Advanced Manufacturing Office through the Cyclotron Road program, has investigated the advantages of probabilistic computing for real-world compute-intensive applications. This research adds to the understanding of alternative computing paradigms by exploring a unique hardware-software co-design that integrates quantum computing methods with nature-inspired problem-solving techniques. The project's focus on areas such as combinatorial optimization, graph analytics, and machine learning demonstrates the potential for significant advancements in computational efficiency and performance. By harnessing natural randomness to streamline large circuits into fewer devices, Ludwig's approach enables massive parallelism, potentially offering higher throughput, speed, and energy efficiency compared to conventional hardware solutions. This work benefits the public by paving the way for more efficient computing solutions that could address complex real-world problems while potentially reducing energy consumption in data-intensive industries.

97 MATHEMATICS AND COMPUTING↗

Parallel Processing of Geospatial Time-Series Data

One way of quantifying how much sunlight the earth receives, at a particular location and time, is to compute a Cloud Index from satellite images. This calculation involves processing large files of data that are collected in a way that makes time-series analysis extremely time consuming on a single computer. There are several ways to render this memory-intensive problem more feasible usingparallel programming. Our implementation uses the Message Passing Interface (MPI) protocol and is an excellent balance between implementation complexity and execution time. We believe that this will also scale well as more complex algorithms for computing the Cloud Index emerge. This work extends to any domain where time-series analysis is needed on large data sets that are collectedas a function of time.

97 MATHEMATICS AND COMPUTING↗

Domain wall-magnetic tunnel junction spin–orbit torque devices and circuits for in-memory computing

There are pressing problems with traditional computing, especially for accomplishing data-intensive and real-time tasks, that motivate the development of in-memory computing devices to both store information and perform computation. Magnetic tunnel junction memory elements can be used for computation by manipulating a domain wall, a transition region between magnetic domains, but the experimental study of such devices has been limited by high current densities and low tunnel magnetoresistance. Here, we study prototypes of three-terminal domain wall-magnetic tunnel junction in-memory computing devices that can address data processing bottlenecks and resolve these challenges by using perpendicular magnetic anisotropy, spin–orbit torque switching, and an optimized lithography process to produce average device tunnel magnetoresistance TMR = 171% and average resistance-area product RA = 29 Ω μm2, close to the RA of the unpatterned film. Device initialization variation in switching voltage is shown to be curtailed to 7%–10% by controlling the domain wall initial position, which we show corresponds to 90%–96% accuracy in a domain wall-magnetic tunnel junction full adder simulation. Repeatability of writing and resetting the device is shown. A circuit shows an inverter operation between two devices, showing that a voltage window is large enough, compared to the variation noise, to repeatably operate a domain wall-magnetic tunnel junction circuit. These results make strides in using magnetic tunnel junctions and domain walls for in-memory and neuromorphic computing applications.

Alamdar, Mahshid (ORCID:0000000221732935)↗

Impact of Storage Dispatch Assumptions on Resource Adequacy and Capacity Credit

Representing energy-limited resources in power system probabilistic resource adequacy assessment introduces new considerations that invalidate classical modeling assumptions. In particular, such resources have multi-period operating objectives and constraints that in real systems are addressed via a sequence of rolling intertemporal optimizations. Ideally, adequacy models would develop dispatch decisions by solving a similar sequence of problems, but this approach has historically been too computationally intensive for practical use in Monte Carlo simulations, with studies making use of simplifying approximations instead. These simplifications have the potential to distort the assessed value of energy-limited resources on the system.This work describes three classes of storage dispatch assumptions in current use and discusses their theoretical differences. It then provides an empirical analysis of their differences on test systems with different levels of storage, assessing the potential for a study's modeling assumptions to influence the perceived contribution of energy-limited resources.

capacity credit↗

The Emerging Technology of Quantum Computing

Quantum computers will have unique abilities for certain types of problems, such as breaking codes. That’s why national security agencies are intensely interested. These computers will also be able to search massive databases at unparalleled speed, which is why major corporations interested in artificial intelligence are also interested and are pursuing several different approaches to building practical data processing devices. What underlies these efforts is several decades of research—supported by the Basic Energy Sciences (BES) office of DOE—on materials that exhibit multiple quantum states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Scalability of high-performance PDE solvers

Performance tests and analyses are critical to effective high-performance computing software development and are central components in the design and implementation of computational algorithms for achieving faster simulations on existing and future computing architectures for large-scale application problems. In this article, we explore performance and space-time trade-offs for important compute-intensive kernels of large-scale numerical solvers for partial differential equations (PDEs) that govern a wide range of physical applications. We consider a sequence of PDE-motivated bake-off problems designed to establish best practices for efficient high-order simulations across a variety of codes and platforms. We measure peak performance (degrees of freedom per second) on a fixed number of nodes and identify effective code optimization strategies for each architecture. In addition to peak performance, we identify the minimum time to solution at 80% parallel efficiency. The performance analysis is based on spectral and p-type finite elements but is equally applicable to a broad spectrum of numerical PDE discretizations, including finite difference, finite volume, and h-type finite elements.

97 MATHEMATICS AND COMPUTING↗

Final Report: Quantification of Uncertainty in Extreme Scale Computations (QUEST)

QUEST (\url{www.quest-scidac.org}) is a SciDAC Institute that is focused on uncertainty quantification (UQ) in large-scale scientific computations. Our goals are to (1) advance the state of the art in UQ mathematics, algorithms, and software; and (2) provide modeling, algorithmic, and general UQ expertise, together with software tools, to other SciDAC projects, thereby enabling and guiding a broad range of UQ activities in their respective contexts. QUEST is a collaboration among six institutions (Sandia National Laboratories, Los Alamos National Laboratory, the University of Southern California, Massachusetts Institute of Technology, the University of Texas at Austin, and Duke University) with a history of joint UQ research. Our vision encompasses all aspects of UQ in leadership-class computing. This includes the well-founded setup of UQ problems; characterization of the input space given available data/information; local and global sensitivity analysis; adaptive dimensionality and order reduction; forward and inverse propagation of uncertainty; handling of application code failures, missing data, and hardware/software fault tolerance; and model inadequacy, comparison, validation, selection, and averaging. The nature of the UQ problem requires the seamless combination of data, models, and information across this landscape in a manner that provides a self-consistent quantification of requisite uncertainties in predictions from computational models. Accordingly, our UQ methods and tools span an interdisciplinary space across applied math, information theory, and statistics. The MIT QUEST effort centers on statistical inference and methods for surrogate or reduced-order modeling. MIT personnel have been responsible for the development of adaptive sampling methods, methods for approximating computationally intensive models, and software for both forward uncertainty propagation and statistical inverse problems. A key software product of the MIT QUEST effort is the MIT Uncertainty Quantification library, called MUQ (\url{muq.mit.edu}).

97 MATHEMATICS AND COMPUTING↗

Simulation-based optimal Bayesian experimental design for nonlinear systems

The optimal selection of experimental conditions is essential to maximizing the value of data for inference and prediction, particularly in situations where experiments are time-consuming and expensive to conduct. We propose a general mathematical framework and an algorithmic approach for optimal experimental design with nonlinear simulation-based models; in particular, we focus on finding sets of experiments that provide the most information about targeted sets of parameters. Our framework employs a Bayesian statistical setting, which provides a foundation for inference from noisy, indirect, and incomplete data, and a natural mechanism for incorporating heterogeneous sources of information. An objective function is constructed from information theoretic measures, reflecting expected information gain from proposed combinations of experiments. Polynomial chaos approximations and a two-stage Monte Carlo sampling method are used to evaluate the expected information gain. Stochastic approximation algorithms are then used to make optimization feasible in computationally intensive and high-dimensional settings. These algorithms are demonstrated on model problems and on nonlinear parameter inference problems arising in detailed combustion kinetics.

97 MATHEMATICS AND COMPUTING↗

CyberGIS software: a synthetic review and integration roadmap

CyberGIS defined as cyberinfrastructure-based geographic information systems (GIS) has emerged as a new generation of GIS representing an important research direction for both cyberinfrastructure and geographic information science. This study introduces a 5-year effort funded by the US National Science Foundation to advance the science and applications of CyberGIS, particularly for enabling the analysis of big spatial data, computationally intensive spatial analysis and modeling (SAM), and collaborative geospatial problem-solving and decision-making, simultaneously conducted by a large number of users. Several fundamental research questions are raised and addressed while a set of CyberGIS challenges and opportunities are identified from scientific perspectives. The study reviews several key CyberGIS software tools that are used to elucidate a vision and roadmap for CyberGIS software research. The roadmap focuses on software integration and synthesis of cyberinfrastructure, GIS, and SAM by defining several key integration dimensions and strategies. CyberGIS, based on this holistic integration roadmap, exhibits the following key characteristics: high-performance and scalable, open and distributed, collaborative, service-oriented, user-centric, and community-driven. As a major result of the roadmap, two key CyberGIS modalities gateway and toolkit combined with a community-driven and participatory approach have laid a solid foundation to achieve scientific breakthroughs across many geospatial communities that would be otherwise impossible.

CyberGIS↗

Locally adaptive artificial viscosity strategies for Lagrangian hydrodynamics

To accurately model inviscid flow with shock waves using staggered-grid Lagrangian hydrodynamics, artificial viscosity is introduced to convert kinetic energy into internal energy, thereby providing a mechanism to generate the required entropy increase across shocks. In this paper, we propose a new method for constructing an adaptive, artificial viscosity in the context of one-dimensional, staggered-grid Lagrangian hydrodynamics. Our adaptive, artificial viscosity is defined in terms of two parameters that depend on density locally in a neighborhood around a shock, and hence, vary cell-by-cell. Our methodology is based on building a reference set of pre-computed optimal, globally constant artificial viscosity coefficients for a family of isolated shock test problems. For arbitrary flows, the evaluation of the unknown coefficients is automated by first estimating shock intensity locally, and second computing the corresponding adaptive parameter value via interpolation over the data from the pre-computed reference set of optimal, globally constant coefficient values. To illustrate the performance of our new approach, we compare our results against two existing methods. The first method is a limiter-based approach, which relies on estimating velocity gradients of the flow, and the second method is utilized in several commercial codes. Finally, we demonstrate that our new adaptive methodology produces more accurate results for a variety of tests with propagating shock waves, as well as for the aforementioned family of isolated shock problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗