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At least 289 records · Page 16

Scalable and accurate multi-GPU-based image reconstruction of large-scale ptychography data

Abstract While the advances in synchrotron light sources, together with the development of focusing optics and detectors, allow nanoscale ptychographic imaging of materials and biological specimens, the corresponding experiments can yield terabyte-scale volumes of data that can impose a heavy burden on the computing platform. Although graphics processing units (GPUs) provide high performance for such large-scale ptychography datasets, a single GPU is typically insufficient for analysis and reconstruction. Several works have considered leveraging multiple GPUs to accelerate the ptychographic reconstruction. However, most of these works utilize only the Message Passing Interface to handle the communications between GPUs. This approach poses inefficiency for a hardware configuration that has multiple GPUs in a single node, especially while reconstructing a single large projection, since it provides no optimizations to handle the heterogeneous GPU interconnections containing both low-speed (e.g., PCIe) and high-speed links (e.g., NVLink). In this paper, we provide an optimized intranode multi-GPU implementation that can efficiently solve large-scale ptychographic reconstruction problems. We focus on the maximum likelihood reconstruction problem using a conjugate gradient (CG) method for the solution and propose a novel hybrid parallelization model to address the performance bottlenecks in the CG solver. Accordingly, we have developed a tool, called PtyGer ( Pty chographic G PU(multipl e )-based r econstruction), implementing our hybrid parallelization model design. A comprehensive evaluation verifies that PtyGer can fully preserve the original algorithm’s accuracy while achieving outstanding intranode GPU scalability.

97 MATHEMATICS AND COMPUTING↗

Bayesian averaging for ground state masses of atomic nuclei in a Machine Learning approach

We present global predictions of the ground state mass of atomic nuclei based on a novel Machine Learning algorithm. We combine precision nuclear experimental measurements together with theoretical predictions of unmeasured nuclei. This hybrid data set is used to train a probabilistic neural network. In addition to training on this data, a physics-based loss function is employed to help refine the solutions. The resultant Bayesian averaged predictions have excellent performance compared to the testing set and come with well-quantified uncertainties which are critical for contemporary scientific applications. We assess extrapolations of the model’s predictions and estimate the growth of uncertainties in the region far from measurements.

74 ATOMIC AND MOLECULAR PHYSICS↗

Arbitrage and Capacity Firming in Coordination with Day-Ahead Bidding of a Hybrid PV Plant

A hybrid PV plant (HPP) combines a photovoltaic (PV) plant with a battery energy storage system (BESS), which is considered a promising step towards the future of renewable power plants by the U.S. Department of Energy. When the renewable penetration reaches a significant level, a hybrid PV plant can bid in as a controllable thermal plant in the future electricity market. In this study, a bidding and BESS scheduling model is proposed for the HPP. The robust optimization (RO) technique has been utilized to identify the worst-case scenario of uncertainties during the bidding process. To address the overly conservative issue of the single-stage RO, we have decoupled the BESS schedule for arbitrage and PV capacity firming by a two-stage RO formulation. By comparing the output of single-stage RO and two-stage RO, the two-stage RO bids and schedules in a more aggressive manner, which increases the income of HPP. Also, the penalty of under-generation is considered in our model so that the day-ahead bidding decision and arbitrage schedules can be adjusted based on the potential UNDER-GENERATION penalty. Because the proposed model is non-convex and contains multi-stages, the Column-and-Constraint Generation (C&CG) algorithm is applied to the model as the solution. The proposed model has shown better economic performance compared to a state-of-art single-stage bidding method in case studies.

BESS scheduling↗

A comparison of eight optimization methods applied to a wind farm layout optimization problem

Abstract. Selecting a wind farm layout optimization method is difficult. Comparisons between optimization methods in different papers can be uncertain due to the difficulty of exactly reproducing the objective function. Comparisons by just a few authors in one paper can be uncertain if the authors do not have experience using each algorithm. In this work we provide an algorithm comparison for a wind farm layout optimization case study between eight optimization methods applied, or directed, by researchers who developed those algorithms or who had other experience using them. We provided the objective function to each researcher to avoid ambiguity about relative performance due to a difference in objective function. While these comparisons are not perfect, we try to treat each algorithm more fairly by having researchers with experience using each algorithm apply each algorithm and by having a common objective function provided for analysis. The case study is from the International Energy Association (IEA) Wind Task 37, based on the Borssele III and IV wind farms with 81 turbines. Of particular interest in this case study is the presence of disconnected boundary regions and concave boundary features. The optimization methods studied represent a wide range of approaches, including gradient-free, gradient-based, and hybrid methods; discrete and continuous problem formulations; single-run and multi-start approaches; and mathematical and heuristic algorithms. We provide descriptions and references (where applicable) for each optimization method, as well as lists of pros and cons, to help readers determine an appropriate method for their use case. All the optimization methods perform similarly, with optimized wake loss values between 15.48 % and 15.70 % as compared to 17.28 % for the unoptimized provided layout. Each of the layouts found were different, but all layouts exhibited similar characteristics. Strong similarities across all the layouts include tightly packing wind turbines along the outer borders, loosely spacing turbines in the internal regions, and allocating similar numbers of turbines to each discrete boundary region. The best layout by annual energy production (AEP) was found using a new sequential allocation method, discrete exploration-based optimization (DEBO). Based on the results in this study, it appears that using an optimization algorithm can significantly improve wind farm performance, but there are many optimization methods that can perform well on the wind farm layout optimization problem, given that they are applied correctly.

17 WIND ENERGY↗

A Hybrid Anomaly Detection Approach for Obfuscated Malware

With the rapid evolution of malicious software, cyber threats have become increasingly sophisticated, employing advanced obfuscation techniques to evade traditional detection methods. This study presents a hybrid anomaly detection approach applied to obfuscated malware. Even though there is a large body of research in this field, existing malware detection techniques have some drawbacks, such as requiring large amounts of data, trustworthiness (imprecise results) of algorithms, and advanced obfuscation. To overcome these challenges, there is a need to employ solid and efficient techniques for malware detection. This paper proposes a hybrid approach, combining an autoencoder with traditional machine-learning methods to create an efficient malware detection framework. We used the malware memory dataset (MalMemAnalysis-2022) to evaluate this framework. The results indicate that our proposed approach can detect obfuscated malware when a deep autoencoder used for feature learning is combined with logistic regression, and it is extremely fast with an Accuracy, Detection Rate (DR), Matthew Correlation Coefficient(MCC), and Statistical Parity Difference

malware detection, Hybrid Anomly Detection, Obfusc↗

Convex Optimization for Nonequilibrium Steady States on a Hybrid Quantum Processor

Finding the transient and steady state properties of open quantum systems is a central problem in various fields of quantum technologies. Here, in this work, we present a quantum-assisted algorithm to determine the steady states of open system dynamics. By reformulating the problem of finding the fixed point of Lindblad dynamics as a feasibility semidefinite program, we bypass several well-known issues with variational quantum approaches to solving for steady states. We demonstrate that our hybrid approach allows us to estimate the steady states of higher dimensional open quantum systems and discuss how our method can find multiple steady states for systems with symmetries.

97 MATHEMATICS AND COMPUTING↗

The Global LAnd Surface Satellite (GLASS) evapotranspiration product Version 5.0: Algorithm development and preliminary validation

An accurate estimation of spatially and temporally continuous global terrestrial evapotranspiration (ET) is essential in the assessment of surface energy, water and carbon cycles. The Global LAnd Surface Satellite (GLASS) ET product Version 4.0 (v4.0) based on the Bayesian model averaging (BMA) method was generated to estimate global terrestrial ET. However, certain uncertainty for the GLASS ET product v4.0 limits its application. In this study, we introduced the deep neural networks (DNN) merging framework to improve terrestrial ET estimation for GLASS ET product Version 5.0 (v5.0) generation by integrating five satellite-derived ET products [Moderate Resolution Imaging Spectroradiometer (MODIS) ET product (MOD16), Shuttleworth–Wallace dual-source ET product (SW), Priestley–Taylor-based ET product (PT-JPL), modified satellite-based Priestley–Taylor ET product (MS-PT) and simple hybrid ET product (SIM)]. We compared the performance of DNN method against other merging methods, including GLASS ET algorithm v4.0 (BMA), the gradient boosting regression tree (GBRT) method and the random forest (RF) method, based on 195 global eddy covariance (EC) flux towers covering observations from 2000 through 2015. Validations indicated that the DNN had the highest accuracy among four merging methods across different land cover types, yielding the highest average determination coefficients (R 2 , 0.62), root-mean-squared-error (RMSE, 24.1 W/m 2 ) and Kling–Gupta efficiency (KGE, 0.77) with a of 99% confidence interval. Compared with GLASS ET algorithm v4.0, the DNN improved on the R 2 by approximately 7% (p < 0.01) and the KGE by 10%. Based on the DNN, we then generated 8-day GLASS ET product v5.0 globally with a 1 km spatial resolution from 2001 to 2015 driven by GLASS vegetation and surface net radiation (R n ) datasets and Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA2) datasets. Finally, this global terrestrial ET product provides a valuable dataset for monitoring regional and global water resources and environmental changes.

54 ENVIRONMENTAL SCIENCES↗

Methods and algorithms for computer synthesis of holographic elements to obtain a complex impulse response of optical information processing systems based on modern spatial light modulators

The possibilities of designing optical devices for data processing and imaging based on the manipulation of coherent light beams by means of spatial light modulators (SLMs) are investigated. A review of commercially available SLMs is presented and the limitations of their complex modulation characteristics are analysed. The main problem of using present-day SLMs is the lack of the ability to modulate directly all states within a unit circle in the complex plane. In this regard, the characteristics of current methods for the synthesis of holographic elements are described that implement a given complex impulse response of the optical system and are optimal for using SLMs with purely amplitude, purely phase, and hybrid amplitude – phase modulation. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

GFiRe—Gauge Field integrator for Reheating

We present a new numerical algorithm and code, GFiRe, for solving the nonlinear evolution of Abelian gauge fields coupled to complex scalar fields in homogeneous and isotropic spacetimes. We adopt a hybrid approach to solving the system: the spatial derivatives are discretized using standard Lattice Gauge Field Theory techniques, whereas the time evolution of the fields and scale factor is implemented with explicit, composite, symplectic integrators. An important property of our compound algorithm is that the discretized Gauss constraint is respected exactly, regardless of the order of the symplectic integrator. This remains true even when the background expansion is computed “self-consistently”; that is, when the expansion history is computed using spatial averaged components of the energy momentum tensor in the simulation volume. Hence, our code can also be used in cases where the fields dominate the energy density of the universe, for example, during reheating after inflation. We test the algorithm in scenarios of reheating where the inflaton is a complex scalar field with a potential ∝(2|Φ| 2 - v 2 ) 2 and is coupled to an Abelian gauge field. Tracing the evolution of the system through complex dynamics (including resonant excitation of fields, backreaction, formation of solitons, and changes in the equation of state) in a self-consistently expanding universe, we find the energy conservation violation (<10 -4 ) to be very stable and the Gauss constraint violation (<10 -6 ) to be dominated by differencing noise.

79 ASTRONOMY AND ASTROPHYSICS↗

OpenMP Target Task: Tasking and Target Offloading on Heterogeneous Systems

This work evaluated the use of OpenMP tasking with target GPU offloading as a potential solution for programming productivity and performance on heterogeneous systems. Also, it is proposed a new OpenMP specification to make the implementation of heterogeneous codes simpler by using OpenMP target task, which integrates both OpenMP tasking and target GPU offloading in a single OpenMP pragma. As a test case, the authors used one of the most popular and widely used Basic Linear Algebra Subprogram Level-3 routines: triangular solver (TRSM). To benefit from the heterogeneity of the current high-performance computing systems, the authors propose a different parallelization of the algorithm by using a nonuniform decomposition of the problem. This work used target GPU offloading inside OpenMP tasks to address the heterogeneity found in the hardware. This new approach can outperform the state-of-the-art algorithms, which use a uniform decomposition of the data, on both the CPU-only and hybrid CPU-GPU systems, reaching speedups of up to one order of magnitude. The performance that this approach achieves is faster than the IBM ESSL math library on CPU and competitive relative to a highly optimized heterogeneous CUDA version. One node of Oak Ridge National Laboratory’s supercomputer, Summit, was used for performance analysis.

Valero Lara, Pedro↗

Quantum Software Engineering (Dagstuhl Seminar 24512)

The Dagstuhl Seminar 24512 on "Quantum Software Engineering" was held from December 15 to 20, 2024. It brought together 26 participants from industry and academia from 13 different countries, including senior and junior researchers as well as practitioners in the field of Quantum Software Engineering. The aim of the seminar was to advance software engineering methods and tools for the engineering of hybrid quantum systems by promoting personal interaction and open discussion among researchers who are already working in this emerging area of knowledge. The first day of the seminar was devoted to the topic "When software engineering meets quantum mechanics", while the second day focused on "Quantum software engineering and its challenges." During both days, 16 invited presentations were given. The rest of the seminar was organized into three working groups to address the topics "Quantum Software Design, Modelling and Architecturing", "Adaptive Hybrid Quantum Systems", and "Quantum Software Quality Assurance". The seminar was a very fruitful experience for all participants both in terms of scientific outcomes and in terms of the personal relationships that were generated to jointly address future experiences.

97 MATHEMATICS AND COMPUTING↗

HHL algorithm with mapping function and enhanced sampling for model predictive control in microgrids

Here, this paper presents a refined quantum Harrow Hassidim Lloyd (HHL) algorithm for microgrid control. The first novelty of the developed method is that a mapping shift function enables the original HHL algorithm to handle general linear equations with non-singular and indefinite matrix. Second, a method of Matrix Extension for Amplifying Sampling Probabilities of Intended Solution (ME-ASPI) is proposed to design the reformulated linear algebraic equations, allowing for improved sampling efficiency of the quantum tomography in the refined HHL algorithm. Then, we applied the method to solve the model predictive control (MPC) problem in nonlinear dynamical microgrids. Specifically, with the ME-ASPI method, the refined HHL algorithm can effectively obtain the intended partial optimal control inputs for MPC. The optimization of quadratic programming problem in each time step of MPC is transformed into a linear system problem, which is addressed by the proposed quantum solver through using only partial information, with the time complexity improved from $\mathscr{O}(\mathscr{N}^{2.37286})$ classically to $\mathscr{O}(\mathscr{N}^{2} log \mathscr{N}$ x $p$ log $p)$ in quantum. Numerical examples have validated the effectiveness of the refined HHL algorithm with the proposed mapping function and the ME-ASPI method. By leveraging quantum properties, the proposed method provides a hybrid quantum–classical framework for microgrid control. This generic method can also potentially tackle many other challenges in analyzing and controlling general complex engineered systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Efficient hybrid explicit-implicit learning for multiscale problems

Splitting method is a powerful method to handle application problems by splitting physics, scales, domain, and so on. Many splitting algorithms have been designed for efficient temporal discretization. Here, in this paper, our goal is to use temporal splitting concepts in designing machine learning algorithms and, at the same time, help splitting algorithms by incorporating data and speeding them up. We propose a machine learning assisted splitting scheme which improves the efficiency of the scheme meanwhile preserves the accuracy. We consider a recently introduced multiscale splitting algorithms, where the multiscale problem is solved on a coarse grid. To approximate the dynamics, only a few degrees of freedom are solved implicitly, while others explicitly. This splitting concept allows identifying degrees of freedom that need implicit treatment. In this paper, we use this splitting concept in machine learning and propose several strategies. First, the implicit part of the solution can be learned as it is more difficult to solve, while the explicit part can be computed. This provides a speed-up and data incorporation for splitting approaches. Secondly, one can design a hybrid neural network architecture because handling explicit parts requires much fewer communications among neurons and can be done efficiently. Thirdly, one can solve the coarse grid component via PDEs or other approximation methods and construct simpler neural networks for the explicit part of the solutions. We discuss these options and implement one of them by interpreting it as a machine translation task. This interpretation of the splitting scheme successfully enables us using the Transformer since it can perform model reduction for multiple time series and learn the connection between them. We also find that the splitting scheme is a great platform to predict the coarse solution with insufficient information of the target model: the target problem is partially given and we need to solve it through a known problem which approximates the target. Our machine learning model can incorporate and encode the given information from two different problems and then solve the target problems. We conduct four numerical examples and the results show that our method is stable and accurate.

97 MATHEMATICS AND COMPUTING↗

Physics-Reinforced Machine Learning Algorithms for Multiscale Closure Model Discovery

The central objective of this project was to address the challenge of modeling and simulating complex multiscale turbulence phenomena by leveraging physics-guided machine learning (PGML) and hybrid modeling approaches. By integrating physics-based methods with data-driven models, the research focused on achieving robust and scalable solutions for geophysical turbulence, enhancing numerical weather prediction and climate research tools. The project resulted in significant advancements in computational modeling paradigms, predictive tools for reduced-order modeling, and innovative algorithms for fluid dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Integrating Quantum Computing with High-Performance Computing: A Streamlined Approach

In recent years, quantum computing has demon-strated the potential to revolutionize specific algorithms and applications by solving problems exponentially faster than classical computers. However, its widespread adoption for general computing remains a future prospect. This paper discusses the integration of quantum computing within High-Performance Computing (HPC) environments, focusing on a resource management framework designed to streamline quantum simulators' use and enhance runtime performance and efficiency. The proposed framework facilitates hybrid applications' transition from simulation backends to real quantum hardware, optimizing resource utilization and providing a flexible infrastructure for developing and testing quantum algorithms.

Shehata, Amir↗

HAIMOS Ensemble Forecasts for Intra-day and Day- Ahead GHI, DNI and Ramps

The objective of this research is to develop a hybrid physics-based/data-driven forecast model to improve direct normal and global horizontal irradiance (DNI and GHI) prediction for horizons ranging from 1 to 72 hours. Project objectives also address key gaps in state-of-the-art solar forecasting: accurate probabilistic solar forecasts and the forecasting of large irradiance ramps (ramp onset and magnitude). The proposed model ensembles Numerical Weather Prediction (NWP) forecasts, determinist physics-based algorithms, and new-generation cloud cover products (high-resolution rapid refresh satellite images and Large Eddy Simulations). The result is the Hybrid Adaptive Input Model Objective Selection (HAIMOS) ensemble model. HAIMOS blends state of the art machine learning methodologies with physics-based models for cloud cover and cloud optical depth forecasts. The technical activities followed a two-pronged strategy. First, the preprocessing of data, the selection of inputs to the nonlinear approximators, the type of approximator and objective functions, and post-processing ensembling techniques included in HAIMOS were all optimized adaptively to find the best model for a specific goal (reduce DNI/GHI forecast error, improve the prediction of ramp onset, etc.). Second, a large effort was put in improving cloud identification and the forecast of cloud cover and cloud optical depth. To this end, new-generation cloud parametrization products were developed in this work. These include improved algorithms to assist in cloud identification, cloud classification and cloud parametrization from satellite images – three key factors in the accuracy of 1 to 6-hours irradiance forecasts and prediction of ramp onset. Furthermore, we also included cloud information extracted from high resolution rapid refresh satellite images (GOES-16) and Large Eddy Simulations (LES). LES was used to model the atmosphere in detail over locations of interest and produce cloud optical depth forecasts. Once these data streams were validated, they were used as input data to the HAIMOS forecast. The model was developed using data from several climatologically distinct locations with potential for high solar penetration. In the last year of the project, we conducted a validation campaign according to the guidelines stipulated by the Topic Area 1 project as described in the FOA. This effort brings, for the first time, proven machine-learning methodologies for generating state-of-the-art solar forecasts interweaved with detailed physics-based models for cloud detection, and cloud optical depth forecasts. HAIMOS will generate accurate irradiance probabilistic forecast to assist in reducing solar generation prediction error. Globally optimized solar forecast models are more likely to impact solar energy stakeholders. The goal of this project was to increase the state-of-the-art forecast skill from their present values of 10 to 35%. At the end of the project, we achieved between 30% and 50% forecast skill across a wide range of horizons for both GHI and DNI.

14 SOLAR ENERGY↗

MAPLE v.1.0

SAND2025-00659O MAPLE is a software tool that uses epigenomic data to predict gene expression. MAPLE uses a set of epigenomic modifications to determine the effect on gene expression in a specific subset of species. The algorithm can be trained on additional species and epigenomic modifications, enhancing its predictive capabilities. EAGLE employs a hybrid neural network architecture, featuring a convolutional front-end and a multi-head attention layer, to process pre-processed signal data as input. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Davis IV, Warren↗

Accelerated impurity solver for DMFT and its diagrammatic extensions

Here, we present ComCTQMC, a GPU accelerated quantum impurity solver. It uses the continuous-time quantum Monte Carlo (CTQMC) algorithm wherein the partition function is expanded in terms of the hybridisation function (CT-HYB). ComCTQMC supports both partition and worm-space measurements, and it uses improved estimators and the reduced density matrix to improve observable measurements whenever possible. ComCTQMC efficiently measures all one and two-particle Green's functions, all static observables which commute with the local Hamiltonian, and the occupation of each impurity orbital. ComCTQMC can solve complex-valued impurities with crystal fields that are hybridized to both fermionic and bosonic baths. Most importantly, ComCTQMC utilizes graphical processing units (GPUs), if available, to dramatically accelerate the CTQMC algorithm when the Hilbert space is sufficiently large. We demonstrate acceleration by a factor of over 600 (100) in a simulation of δ-Pu at 600 K with (without) crystal fields. In easier problems, the GPU offers less impressive acceleration or even decelerates the CTQMC. Here we describe the theory, algorithms, and structure used by ComCTQMC in order to achieve this set of features and level of acceleration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗