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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

xSDK Foundations: Toward an Extreme-scale Scientific Software Development Kit

Here, extreme-scale computational science increasingly demands multiscale and multiphysics formulations. Combining software developed by independent groups is imperative: no single team has resources for all predictive science and decision support capabilities. Scientific libraries provide high-quality, reusable software components for constructing applications with improved robustness and portability. However, without coordination, many libraries cannot be easily composed. Namespace collisions, inconsistent arguments, lack of third-party software versioning, and additional difficulties make composition costly. The Extreme-scale Scientific Software Development Kit (xSDK) defines community policies to improve code quality and compatibility across independently developed packages (hypre, PETSc, SuperLU, Trilinos, and Alquimia) and provides a foundation for addressing broader issues in software interoperability, performance portability, and sustainability. The xSDK provides turnkey installation of member software and seamless combination of aggregate capabilities, and it marks first steps toward extreme-scale scientific software ecosystems from which future applications can be composed rapidly with assured quality and scalability.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

Software for Planning Scientific Activities on Mars

Mixed-Initiative Activity Plan Generator (MAPGEN) is a ground-based computer program for planning and scheduling the scientific activities of instrumented exploratory robotic vehicles, within the limitations of available resources onboard the vehicle. MAPGEN is a combination of two prior software systems: (1) an activity-planning program, APGEN, developed at NASA s Jet Propulsion Laboratory and (2) the Europa planner/scheduler from NASA Ames Research Center. MAPGEN performs all of the following functions: Automatic generation of plans and schedules for scientific and engineering activities; Testing of hypotheses (or what-if analyses of various scenarios); Editing of plans; Computation and analysis of resources; and Enforcement and maintenance of constraints, including resolution of temporal and resource conflicts among planned activities. MAPGEN can be used in either of two modes: one in which the planner/scheduler is turned off and only the basic APGEN functionality is utilized, or one in which both component programs are used to obtain the full planning, scheduling, and constraint-maintenance functionality.

Ai-Chang, Mitchell↗
NASA NTRS2007

Tracking-Data-Conversion Tool

Object Oriented Data Technology (OODT) is a software framework for creating a Web-based system for exchange of scientific data that are stored in diverse formats on computers at different sites under the management of scientific peers. OODT software consists of a set of cooperating, distributed peer components that provide distributed peer-topeer (P2P) services that enable one peer to search and retrieve data managed by another peer. In effect, computers running OODT software at different locations become parts of an integrated data-management system.

Flora-Adams, Dana↗
NASA NTRS2007

Software Framework for Peer Data-Management Services

Object Oriented Data Technology (OODT) is a software framework for creating a Web-based system for exchange of scientific data that are stored in diverse formats on computers at different sites under the management of scientific peers. OODT software consists of a set of cooperating, distributed peer components that provide distributed peer-to-peer (P2P) services that enable one peer to search and retrieve data managed by another peer. In effect, computers running OODT software at different locations become parts of an integrated data-management system.

Hughes, John↗
DOE OSTI2024

Quantum-Hardware Focused Application Performance Benchmarks (Final Technical Report)

Quantum computers promise to transform how we do scientific calculations. In this project, we benchmark different current quantum computers for solving chemistry problems and find ways to build noise-resilient implementations. We also use the characterization techniques developed to test ion trap quantum computers.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Neuromorphic Computing, Architectures, Models, and Applications. A Beyond-CMOS Approach to Future Computing, June 29-July 1, 2016, Oak Ridge, TN

The White House and Department of Energy have been instrumental in driving the development of a neuromorphic computing program to help the United States continue its lead in basic research into (1) Beyond Exascale—high performance computing beyond Moore’s Law and von Neumann architectures, (2) Scientific Discovery—new paradigms for understanding increasingly large and complex scientific data, and (3) Emerging Architectures—assessing the potential of neuromorphic and quantum architectures. Neuromorphic computing spans a broad range of scientific disciplines from materials science to devices, to computer science, to neuroscience, all of which are required to solve the neuromorphic computing grand challenge. In our workshop we focus on the computer science aspects, specifically from a neuromorphic device through an application. Neuromorphic devices present a very different paradigm to the computer science community from traditional von Neumann architectures, which raises six major questions about building a neuromorphic application from the device level. We used these fundamental questions to organize the workshop program and to direct the workshop panels and discussions. From the white papers, presentations, panels, and discussions, there emerged several recommendations on how to proceed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Deep learning for computational chemistry

The rise and fall of artificial neural networks is well documented in the scientific literature of both the fields of computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on “deep” neural networks. Within the last few years, we have seen the transformative impact of deep learning the computer science domain, notably in speech recognition and computer vision, to the extent that the majority of practitioners in those field are now regularly eschewing prior established models in favor of deep learning models. In this review, we provide an introductory overview into the theory of deep neural networks and their unique properties as compared to traditional machine learning algorithms used in cheminformatics. By providing an overview of the variety of emerging applications of deep neural networks, we highlight its ubiquity and broad applicability to a wide range of challenges in the field, including QSAR, virtual screening, protein structure modeling, QM calculations, materials synthesis and property prediction. In reviewing the performance of deep neural networks, we observed a consistent outperformance against non neural networks state-of-the-art models across disparate research topics, and deep neural network based models often exceeded the “glass ceiling” expectations of their respective tasks. Coupled with the maturity of GPU-accelerated computing for training deep neural networks and the exponential growth of chemical data on which to train these networks on, we anticipate that deep learning algorithms will be a useful tool and may grow into a pivotal role for various challenges in the computational chemistry field.

Computational Chemistry↗
DOE OSTI2021

High-Performance Deep Learning Toolbox for Genome-Scale Prediction of Protein Structure and Function

Computational biology is one of many scientific disciplines ripe for innovation and acceleration with the advent of high-performance computing (HPC). In recent years, the field of machine learning has also seen significant benefits from adopting HPC practices. In this work, we present a novel HPC pipeline that incorporates various machine-learning approaches for structure-based functional annotation of proteins on the scale of whole genomes. Our pipeline makes extensive use of deep learning and provides computational insights into best practices for training advanced deep-learning models for high-throughput data such as proteomics data. We showcase methodologies our pipeline currently supports and detail future tasks for our pipeline to envelop, including large-scale sequence comparison using SAdLSA and prediction of protein tertiary structures using AlphaFold2.

Gao, Mu↗
DOE OSTI2018

A Job Sizing Strategy for High-Throughput Scientific Workflows

The user of a computing facility must make a critical decision when submitting jobs for execution: how many resources (such as cores, memory, and disk) should be requested for each job? If the request is too small, the job may fail due to resource exhaustion; if the request is too big, the job may succeed, but resources will be wasted. This decision is especially important when running hundreds of thousands of jobs in a high throughput workflow, which may exhibit complex, long tailed distributions of resource consumption. In this paper, we present a strategy for solving the job sizing problem: (1) applications are monitored and measured in user-space as they run; (2) the resource usage is collected into an online archive; and (3) jobs are automatically sized according to historical data in order to maximize throughput or minimize waste. We evaluate the solution analytically, and present case studies of applying the technique to high throughput physics and bioinformatics workflows consisting of hundreds of thousands of jobs, demonstrating an increase in throughput of 10-400 percent compared to naive approaches.

Tovar, Benjamin (ORCID:0000000252942281)↗
DOE OSTI2024

Globus service enhancements for exascale applications and facilities

Many extreme-scale applications require the movement of large quantities of data to, from, and among leadership computing facilities, as well as other scientific facilities and the home institutions of facility users. These applications, particularly when leadership computing facilities are involved, can touch upon edge cases (e.g., terabyte files) that had not been a focus of previous Globus optimization work, which had emphasized rather the movement of many smaller (megabyte to gigabyte) files. We report here on how automated client-driven chunking can be used to accelerate both the movement of large files and the integrity checking operations that have proven to be essential for large data transfers. In conclusion, we present detailed performance studies that provide insights into the benefits of these modifications in a range of file transfer scenarios.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1998

Applying Fortran 90 and Object-Oriented Techniques to Scientific Applications

High-performance parallel computing is having a profound impact on the size and complexity of physical problems which can be modeled. This impact has been a long time in coming, because the learning curve in adapting to this new world of computing is steeper than was imagined.

Fortran 90 parallel computing C++↗
NASA NTRS2012

Frameworks Coordinate Scientific Data Management

Jet Propulsion Laboratory computer scientists developed a unique software framework to help NASA manage its massive amounts of science data. Through a partnership with the Apache Software Foundation of Forest Hill, Maryland, the technology is now available as an open-source solution and is in use by cancer researchers and pediatric hospitals.

Source record↗
NASA NTRS2005

Performance Comparison of Mainframe, Workstations, Clusters, and Desktop Computers

A performance evaluation of a variety of computers frequently found in a scientific or engineering research environment was conducted using a synthetic and application program benchmarks. From a performance perspective, emerging commodity processors have superior performance relative to legacy mainframe computers. In many cases, the PC clusters exhibited comparable performance with traditional mainframe hardware when 8-12 processors were used. The main advantage of the PC clusters was related to their cost. Regardless of whether the clusters were built from new computers or whether they were created from retired computers their performance to cost ratio was superior to the legacy mainframe computers. Finally, the typical annual maintenance cost of legacy mainframe computers is several times the cost of new equipment such as multiprocessor PC workstations. The savings from eliminating the annual maintenance fee on legacy hardware can result in a yearly increase in total computational capability for an organization.

Farley, Douglas L.↗
DOE OSTI2025

OLCF’s Advanced Computing Ecosystem (ACE): FY25 Update for Ongoing Efforts

The advent of widespread use of artificial intelligence (AI) and machine learning (ML) models in science, coupled with fast data production rates of scientific instruments strain the traditional batch-oriented high-performance computing (HPC) environment. As scientific exploration continues to require more data and faster processing and analysis, new emerging technologies and capabilities to enable cross-facility and time-sensitive workflows are required for seamless integration of HPC and experimental facilities. The Advanced Computing Ecosystem (ACE) is a strategic initiative within the Oak Ridge Leadership Computing Facility (OLCF) established in 2024 to support the development of cutting-edge technologies to advance computational research and infrastructure at OLCF and across the Department of Energy (DOE). Several DOE initiatives are spearheading the evolution of the scientific landscape by blurring facility boundaries and connecting the user facilities to advance scientific capabilities and ensure energy dominance. The DOE Integrated Research Infrastructure (IRI) program is one example that is laying a foundation to support complex cross-facility workflows. The IRI program aims to integrate diverse computational resources, data infrastructures, and scientific instruments to facilitate collaboration and accelerate scientific discovery. The Interconnected Science Ecosystem (INTERSECT) initiative at Oak Ridge National Laboratory (ORNL) is another example that aims to revolutionize scientific research through AI-driven, interconnected autonomous laboratories and research facilities. Finally, the American Science Cloud (AmSC), recently announced in the “One Big Beautiful Bill”, aims to leverage prior infrastructure efforts of the IRI and automation and AI efforts of INTERSECT (and others) to build a federated, AI-augmented AmSC platform to unify the DOE’s computing, experimental, and data resources to catalyze scientific innovation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Final report- UFL - RAPIDS2: A SciDAC Institute for Computer Science, Data, and Artificial Intelligence

The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Sparse Recovery for Scientific Data

We have built build and analyzed fundamental mathematical tools that enable sparse recovery of scientific data for high performance computing, experimental facilities and sensor measurement. The proposed work will impact many areas of research across the DOE. We have designed, developed and analyzed fast scalable algorithms for the sparse recovery of scientific data sets that may be extremely large, generated very quickly and distributed across multiple storage devices. The algorithms we developed will be used to process the copious amounts of scientific data generated by the DOE supercomputer simulations and by DOE experimental and observational facilities. They leverage the fact that while the amount of data produced can be extremely large, the actual quantities of interest (QoI's) are often sparse, either in space time, or in some feature space. Mathematically, notions of compressive sensing, including l1 regularized and total variation regularized optimization have played an important part in this effort.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2017

An Innovative Infrastructure with a Universal Geo-Spatiotemporal Data Representation Supporting Cost-Effective Integration of Diverse Earth Science Data

The SpatioTemporal Adaptive Resolution Encoding (STARE) is a unifying scheme encoding geospatial and temporal information for organizing data on scalable computing/storage resources, minimizing expensive data transfers. STARE provides a compact representation that turns set-logic functions into integer operations, e.g. conditional sub-setting, taking into account representative spatiotemporal resolutions of the data in the datasets. STARE geo-spatiotemporally aligns data placements of diverse data on massive parallel resources to maximize performance. Automating important scientific functions (e.g. regridding) and computational functions (e.g. data placement) allows scientists to focus on domain-specific questions instead of expending their efforts and expertise on data processing. With STARE-enabled automation, SciDB (Scientific Database) plus STARE provides a database interface, reducing costly data preparation, increasing the volume and variety of interoperable data, and easing result sharing. Using SciDB plus STARE as part of an integrated analysis infrastructure dramatically eases combining diametrically different datasets.

Rilee, Michael Lee↗
DOE OSTI2017

Bayesian Inversion of Seismic and Electromagnetic Data for Marine Gas Reservoir Characterization Using Multi-chain Markov Chain Monte Carlo Sampling

In this study we developed an efficient Bayesian inversion framework for interpreting marine seismic amplitude versus angle (AVA) and controlled source electromagnetic (CSEM) data for marine reservoir characterization. The framework uses a multi-chain Markov-chain Monte Carlo (MCMC) sampler, which is a hybrid of DiffeRential Evolution Adaptive Metropolis (DREAM) and Adaptive Metropolis (AM) samplers. The inversion framework is tested by estimating reservoir-fluid saturations and porosity based on marine seismic and CSEM data. The multi-chain MCMC is scalable in terms of the number of chains, and is useful for computationally demanding Bayesian model calibration in scientific and engineering problems. As a demonstration, the approach is used to efficiently and accurately estimate the porosity and saturations in a representative layered synthetic reservoir. The results indicate that the seismic AVA and CSEM joint inversion provides better estimation of reservoir saturations than the seismic AVA-only inversion, especially for the parameters in deep layers. The performance of the inversion approach for various levels of noise in observational data was evaluated – reasonable estimates can be obtained with noise levels up to 25%. Sampling efficiency due to the use of multiple chains was also checked and was found to have almost linear scalability.

Ren, Huiying↗