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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2026

Scalable quantum computational science: A perspective from block-encodings and polynomial transformations

Significant developments made in quantum hardware and error correction recently have been driving quantum computing toward practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications in computational sciences. In this perspective article, we propose several properties that scalable quantum computational science methods should possess. We further discuss how block-encodings and polynomial transformations can potentially serve as a unified framework with the desired properties. Recent advancements on these topics are presented, including the construction and assembly of block-encodings, and various generalizations of quantum signal processing (QSP) algorithms to perform polynomial transformations. The scalability of QSP methods on parallel and distributed quantum architectures is also highlighted. Promising applications in simulation and observable estimation in chemistry, physics, and optimization problems are presented. We hope this perspective serves as a gentle introduction to state-of-the-art quantum algorithms for the computational science community and inspires future development of scalable quantum computational science methodologies that bridge theory and practice.

Bayesian inference↗

NASA NTRS1994

Empirical study of parallel LRU simulation algorithms

This paper reports on the performance of five parallel algorithms for simulating a fully associative cache operating under the LRU (Least-Recently-Used) replacement policy. Three of the algorithms are SIMD, and are implemented on the MasPar MP-2 architecture. Two other algorithms are parallelizations of an efficient serial algorithm on the Intel Paragon. One SIMD algorithm is quite simple, but its cost is linear in the cache size. The two other SIMD algorithm are more complex, but have costs that are independent on the cache size. Both the second and third SIMD algorithms compute all stack distances; the second SIMD algorithm is completely general, whereas the third SIMD algorithm presumes and takes advantage of bounds on the range of reference tags. Both MIMD algorithm implemented on the Paragon are general and compute all stack distances; they differ in one step that may affect their respective scalability. We assess the strengths and weaknesses of these algorithms as a function of problem size and characteristics, and compare their performance on traces derived from execution of three SPEC benchmark programs.

Carr, Eric↗

NASA NTRS2017

Achieving Agreement in Three Rounds with Bounded-Byzantine Faults

A three-round algorithm is presented that guarantees agreement in a system of K greater than or equal to 3F+1 nodes provided each faulty node induces no more than F faults and each good node experiences no more than F faults, where, F is the maximum number of simultaneous faults in the network. The algorithm is based on the Oral Message algorithm of Lamport, Shostak, and Pease and is scalable with respect to the number of nodes in the system and applies equally to traditional node-fault model as well as the link-fault model. We also present a mechanical verification of the algorithm focusing on verifying the correctness of a bounded model of the algorithm as well as confirming claims of determinism.

Malekpour, Mahyar, R.↗

DOE OSTI2024

Improved particle-flow event reconstruction with scalable neural networks for current and future particle detectors

Abstract Efficient and accurate algorithms are necessary to reconstruct particles in the highly granular detectors anticipated at the High-Luminosity Large Hadron Collider and the Future Circular Collider. We study scalable machine learning models for event reconstruction in electron-positron collisions based on a full detector simulation. Particle-flow reconstruction can be formulated as a supervised learning task using tracks and calorimeter clusters. We compare a graph neural network and kernel-based transformer and demonstrate that we can avoid quadratic operations while achieving realistic reconstruction. We show that hyperparameter tuning significantly improves the performance of the models. The best graph neural network model shows improvement in the jet transverse momentum resolution by up to 50% compared to the rule-based algorithm. The resulting model is portable across Nvidia, AMD and Habana hardware. Accurate and fast machine-learning based reconstruction can significantly improve future measurements at colliders.

Physics↗

NASA NTRS2017

Reusing JPSS Ground System Components to Process Aura Ozone Monitoring Instrument Science Products

New Earth observation instruments are planned to enable advancements in Earth science research over the next decade. Diversity of Earth observing instruments and their observing platforms will continue to increase as new instrument technologies emerge and are deployed as part of National programs such as Joint Polar Satellite System (JPSS), Geostationary Operational Environmental Satellite system (GOES), Landsat as well as the potential for many CubeSat and aircraft missions. The practical use and value of these observational data often extends well beyond their original purpose. The practicing community needs intuitive and standardized tools to enable quick unfettered development of tailored products for specific applications and decision support systems. However, the associated data processing system can take years to develop and requires inherent knowledge and the ability to integrate increasingly diverse data types from multiple sources. This paper describes the adaptation of a large-scale data processing system built for supporting JPSS algorithm calibration and validation (CalVal) node to a simplified science data system for rapid application. The new configurable data system reuses scalable JAVA technologies built for the JPSS Government Resource for Algorithm Verification, Independent Test, and Evaluation (GRAVITE) system to run within a laptop environment and support product generation and data processing of AURA Ozone Monitoring Instrument (OMI) science products. Of particular interest are the root requirements necessary for integrating experimental algorithms and Hierarchical Data Format (HDF) data access libraries into a science data production system. This study demonstrates the ability to reuse existing Ground System technologies to support future missions with minimal changes.

Science Data Systems↗

DOE OSTI2022

HPS-RL: Hyperparameter tuning for deep RL applications (HPS-RL) v1

Genetic Algorithms meets Deep RL for Hyperparameters Hyperparameter optimization and architecture search can easily become cumbersome and finding the right hyperparameters can seriously impact the robustness of the deep RL application being developed. We use genetic algorithms to evolve optimum deep RL architectures in a scalable manner. HPS-RL is designed to work with multiple gym enviornments, allow users to test their own optimization functions and tune multi-objective parameters in multiple deep RL algorithms. HPS-RL uses multi-threading and is being extended with mpipy for distributed processing on HPC. https://arxiv.org/abs/2201.11182

Kiran, Mariam↗

NASA NTRS1993

Fast structural design and analysis via hybrid domain decomposition on massively parallel processors

A hybrid domain decomposition framework for static, transient and eigen finite element analyses of structural mechanics problems is presented. Its basic ingredients include physical substructuring and /or automatic mesh partitioning, mapping algorithms, 'gluing' approximations for fast design modifications and evaluations, and fast direct and preconditioned iterative solvers for local and interface subproblems. The overall methodology is illustrated with the structural design of a solar viewing payload that is scheduled to fly in March 1993. This payload has been entirely designed and validated by a group of undergraduate students at the University of Colorado using the proposed hybrid domain decomposition approach on a massively parallel processor. Performance results are reported on the CRAY Y-MP/8 and the iPSC-860/64 Touchstone systems, which represent both extreme parallel architectures. The hybrid domain decomposition methodology is shown to outperform leading solution algorithms and to exhibit an excellent parallel scalability.

Farhat, Charbel↗

DOE OSTI2025

NE-COST plug-in: Expanding ACCERT's Capabilities for Life-Cycle Cost Modeling

The Algorithm for the Capital Cost Estimation of Reactor Technologies (ACCERT) is a structured methodology and software tool designed to simplify and standardize cost estimation for nuclear reactor technologies [1]. By utilizing a relational database structure and modular cost estimation algorithms, ACCERT delivers a robust, flexible, and scalable framework for evaluating costs across various reactor types and configurations [2]. The recent integration of the NE-COST plugin further expands ACCERT’s scope by introducing detailed life-cycle cost modeling and probabilistic analysis of uncertainties. This addition enables users to evaluate costs across front-end processes such as uranium enrichment and fabrication, as well as back-end activities including waste disposal and geologic storage. Through Monte Carlo statistical cost simulations, the plugin provides probabilistic insights into cost ranges, offering critical decision-making support for stakeholders including reactor developers, policymakers, and researchers.

Zhou, Jia↗

NASA NTRS2004

Precise and Efficient Static Array Bound Checking for Large Embedded C Programs

In this paper we describe the design and implementation of a static array-bound checker for a family of embedded programs: the flight control software of recent Mars missions. These codes are large (up to 250 KLOC), pointer intensive, heavily multithreaded and written in an object-oriented style, which makes their analysis very challenging. We designed a tool called C Global Surveyor (CGS) that can analyze the largest code in a couple of hours with a precision of 80%. The scalability and precision of the analyzer are achieved by using an incremental framework in which a pointer analysis and a numerical analysis of array indices mutually refine each other. CGS has been designed so that it can distribute the analysis over several processors in a cluster of machines. To the best of our knowledge this is the first distributed implementation of static analysis algorithms. Throughout the paper we will discuss the scalability setbacks that we encountered during the construction of the tool and their impact on the initial design decisions.

Venet, Arnaud↗

DOE OSTI2020

A Shift Selection Strategy for Parallel Shift-invert Spectrum Slicing in Symmetric Self-consistent Eigenvalue Computation

The central importance of large-scale eigenvalue problems in scientific computation necessitates the development of massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine treatment of eigenvalue problems with dimensions on the order of hundreds of thousands on the world’s largest supercomputers. In cases where dense treatments are not feasible, Krylov subspace methods offer an attractive alternative due to the fact that they do not require storage of the problem matrices. However, demonstration of scalability of either of these classes of eigenvalue algorithms on computing architectures capable of expressing massive parallelism is non-trivial due to communication requirements and serial bottlenecks, respectively. In this work, we introduce the SISLICE method: a parallel shift-invert algorithm for the solution of the symmetric self-consistent field (SCF) eigenvalue problem. The SISLICE method drastically reduces the communication requirement of current parallel shift-invert eigenvalue algorithms through various shift selection and migration techniques based on density of states estimation and k-means clustering, respectively. This work demonstrates the robustness and parallel performance of the SISLICE method on a representative set of SCF eigenvalue problems and outlines research directions that will be explored in future work.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

CSRI Summer Proceedings 2021

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia National Laboratories for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researches to learn about problems in computer and computational science at DOE laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, algebraic preconditioners, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, validation and verification methods, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, beyond Moore’s Law computing, exascale computing tools and application design, reduced order and multiscale modeling, parallel input/output, and theoretical computer science. The CSRI Summer Program is organized by CSRI and includes a weekly seminar series and the publication of a summer proceedings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

CSRI Summer Proceedings 2021

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Summer Proceedings 2019

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers and heterogeneous computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program includes the organization of a weekly seminar series and the publication of this summer proceedings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

CSRI Summer Proceedings 2020

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program is organized by CSRI and typically includes the organization of a weekly seminar series and the publication of a summer proceedings. In 2020, the CSRI summer program was executed completely virtually; all student interns worked from home, due to the COVID-19 pandemic.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Quantum-assisted associative adversarial network: applying quantum annealing in deep learning

Abstract Generative models have the capacity to model and generate new examples from a dataset and have an increasingly diverse set of applications driven by commercial and academic interest. In this work, we present an algorithm for learning a latent variable generative model via generative adversarial learning where the canonical uniform noise input is replaced by samples from a graphical model. This graphical model is learned by a Boltzmann machine which learns low-dimensional feature representation of data extracted by the discriminator. A quantum processor can be used to sample from the model to train the Boltzmann machine. This novel hybrid quantum-classical algorithm joins a growing family of algorithms that use a quantum processor sampling subroutine in deep learning, and provides a scalable framework to test the advantages of quantum-assisted learning. For the latent space model, fully connected, symmetric bipartite and Chimera graph topologies are compared on a reduced stochastically binarized MNIST dataset, for both classical and quantum sampling methods. The quantum-assisted associative adversarial network successfully learns a generative model of the MNIST dataset for all topologies. Evaluated using the Fréchet inception distance and inception score, the quantum and classical versions of the algorithm are found to have equivalent performance for learning an implicit generative model of the MNIST dataset. Classical sampling is used to demonstrate the algorithm on the LSUN bedrooms dataset, indicating scalability to larger and color datasets. Though the quantum processor used here is a quantum annealer, the algorithm is general enough such that any quantum processor, such as gate model quantum computers, may be substituted as a sampler.

Wilson, Max (ORCID:0000000207983391)↗

DOE OSTI2021

Scalable, In-situ Data Clustering Data Analysis for Extreme Scale Scientific Computing (Final Report)

The objective of this project is to address challenges in the design and development of scalable in-situ data clustering and analytics algorithms and software. Our goal is to develop parallel software consisting of a set of spatio-temporal data clustering and anomaly detection functions, both of which are very important for large-scale analysis and have wide applicability for in-situ runs as well as post-processing analysis. Our design principles for in-situ analysis consider the following: (1) identify parts of the computation can be done close to the data within the nodes, while it is still in memory; (2) extract analysis components can (and should) be performed in remote staging and analysis nodes; (3) develop error-bound approximation methods for applications tolerable for small errors; (4) identify the type of derived distributions and statistics, for spatio-temporal data, that can be kept locally in order to both accelerate computations and meet energy constraints in subsequent iterations and phases; (5) use a self-describing data format so that data can be consistent and understood among local storage (memory and SSDs) and at staging and analysis nodes, thereby providing portability and flexibility; (6) develop service-oriented functions that can schedule in-situ and post-hoc analysis tasks based on the dynamic requirements of applications. Our development focus is to produce the parallel data analysis software/library that will be scalable, reusable, extensible, and generic for applications in different disciplines. The software will be able to run in-situ with the simulations as well as post-hoc analysis. This approach will satisfy many synergistic requirements for data intensive applications executed on data coming from instruments and experiments. In particular, the proposed multilevel approach is directly applicable to perform design tradeoffs for running part of the algorithms near the instruments and the rest on remote (analysis) systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Efficient Data Management in Neutron Scattering Data Reduction Workflows at ORNL

Oak Ridge National Laboratory (ORNL) experimental neutron science facilities produce 1.2 TB a day of raw event-based data that is stored using the standard metadata-rich NeXus schema built on top of the HDF5 file format. Performance of several data reduction workflows is largely determined by the amount of time spent on the loading and processing algorithms in Mantid, an open-source data analysis framework used across several neutron sciences facilities around the world. The present work introduces new data management algorithms to address identified input output (I/O) bottlenecks on Mantid. First, we introduce an in-memory binary-tree metadata index that resemble NeXus data access patterns to provide a scalable search and extraction mechanism. Second, data encapsulation in Mantid algorithms is optimally redesigned to reduce the total compute and memory runtime footprint associated with metadata I/O reconstruction tasks. Results from this work show speed ups in wall-clock time on ORNL data reduction workflows, ranging from 11% to 30% depending on the complexity of the targeted instrument-specific data. Nevertheless, we highlight the need for more research to address reduction challenges as experimental data volumes increase.

Godoy, William↗

DOE OSTI2022

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↗