SEARCH · Search NASA

Results for “ecosystems for scientific computing”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Open-Source and FAIR Research Software for Proteomics

Scientific discovery relies on innovative software as much as experimental methods, especially in proteomics, where computational tools are essential for mass spectrometer setup, data analysis, and interpretation. Since the introduction of SEQUEST, proteomics software has grown into a complex ecosystem of algorithms, predictive models, and workflows, but the field faces challenges, including the increasing complexity of mass spectrometry data, limited reproducibility due to proprietary software, and difficulties integrating with other omics disciplines. Closed-source, platform-specific tools exacerbate these issues by restricting innovation, creating inefficiencies, and imposing hidden costs on the community. Open-source software (OSS), aligned with the FAIR Principles (Findable, Accessible, Interoperable, Reusable), offers a solution by promoting transparency, reproducibility, and community-driven development, which fosters collaboration and continuous improvement. In this manuscript, we explore the role of OSS in computational proteomics, its alignment with FAIR principles, and its potential to address challenges related to licensing, distribution, and standardization. Drawing on lessons from other omics fields, we present a vision for a future where OSS and FAIR principles underpin a transparent, accessible, and innovative proteomics community.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Fusion Energy Sciences Network Requirements Review: Mild-cycle Update

The US Department of Energy (DOE) Office of Science (SC) world-class research infrastructure provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance core DOE mission science for its sponsor SC program and to stimulate a rich discovery and innovation ecosystem. Research communities gather and flourish around each user facility, bringing together diverse perspectives. The continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

High-performance computing leadership to enable advances in artificial intelligence and a thriving compute ecosystem

The past three decades have witnessed the widespread adoption of high-performance computing (HPC) as an essential tool in the advancement of science. From accelerating critical research in the wake of a global pandemic to climate modelling and national security, HPC has become integral to the most cutting-edge scientific research around the world and across application domains. The global competition to debut the next fastest supercomputer keeps pushing the field forward. Meanwhile, increasing capabilities are bringing hallmarks of science fiction, such as artificial intelligence (AI), into daily life. However, the tremendous power of new computing systems comes with an increased concern about equitable access to these resources and their impact on supporting a thriving workforce.

Tourassi, Georgia↗

DOE OSTI2024

Revolutionizing Neuromorphic Computing for Science (Brochure on the 2024 ASCR Workshop on Neuromorphic Computing for Science)

The ASCR basic research needs for Neuromorphic Computing for Science workshop was held in September 2024. The workshop brochure and report aim to inform and draft a set of grand challenges for advancing the field of neuromorphic computing and developing proof of principle neuromorphic circuits applicable for High Performance Computer (HPC) acceleration for scientific discovery, and brainstorm ideas needed for a successful, robust, and world leading basic research program. The resulting priority research directions are: (1) Neuromorphic computing circuit primitives; (2) Connectivity, communication, and hardware integration; (3) Neuroscience-derived dynamics and algorithms; and (4) Ecosystem for scalable neuromorphic co-design. Breakthroughs in understanding, designing, and prototyping the circuitry and simulation capabilities for a truly neuromorphic computer are essential to enable progress in the field.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Revolutionizing Neuromorphic Computing for Science (Report for the 2024 ASCR Workshop on Neuromorphic Computing for Science)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Nuclear Physics Exascale Requirements Review: An Office of Science Review sponsored jointly by Advanced Scientific Computing Research and Nuclear Physics, June 15 - 17, 2016, Gaithersburg, Maryland

Imagine being able to predict — with unprecedented accuracy and precision — the structure of the proton and neutron, and the forces between them, directly from the dynamics of quarks and gluons, and then using this information in calculations of the structure and reactions of atomic nuclei and of the properties of dense neutron stars (NSs). Also imagine discovering new and exotic states of matter, and new laws of nature, by being able to collect more experimental data than we dream possible today, analyzing it in real time to feed back into an experiment, and curating the data with full tracking capabilities and with fully distributed data mining capabilities. Making this vision a reality would improve basic scientific understanding, enabling us to precisely calculate, for example, the spectrum of gravity waves emitted during NS coalescence, and would have important societal applications in nuclear energy research, stockpile stewardship, and other areas. This review presents the components and characteristics of the exascale computing ecosystems necessary to realize this vision.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRSDate not supplied

Joint ESA-NASA Multi-Mission Algorithm and Analysis Platform (MAAP)

The scientific community is faced with a need for greatly improved data sharing, analysis, visualization and advanced collaboration based firmly on open science principles. Recent and upcoming launches of new satellite missions with more complex and voluminous data, as well as the ever more urgent need to better understand the global carbon budget and related ecological processes, provided the immediate rational for the ESA-NASA Multi-mission Algorithm and Analysis Platform (MAAP). This highly collaborative joint project of ESA and NASA established a framework between ESA and NASA to share data, science algorithms and compute resources in order to foster and accelerate scientific research conducted by ESA and NASA EO data users. Presented to the public in October 2021, the current version of MAAP provides a common cloud-based platform with computing capabilities co-located with the data, a collaborative coding and analysis environment, and a set of interoperable tools and algorithms developed to support the estimation and visualization of global above-ground biomass. Data from the Global Ecosystem Dynamics Investigation (GEDI) mission on the International Space Station and the Ice, Cloud, and Land Elevation Satellite-2 (ICESat-2) have been instrumental in the first products of MAAP including the first comprehensive map of Boreal above-ground Biomass and a current Global Biomass Harmonization Activity, but the platform is also being specifically designed to support the forthcoming ESA Biomass mission and incorporate data from the upcoming NASA-ISRO SAR (NISAR) mission. While these missions and the corresponding research which includes airborne, field, and calibration/validation data collection and analyses, provide a wealth of data and information relating to global biomass estimation, they also present data storing, processing and sharing challenges. The NISAR mission alone will produce about 80TB/day. These large data volumes present a challenge that would otherwise place accessibility limits on the scientific community and impact scientific progress. Other challenges being addressed by MAAP include: 1) Enabling researchers to easily discover, process, visualize and analyze large volumes of data from both agencies; 2) Providing a wide variety of data in the same coordinate reference frame to enable comparison, analysis, data evaluation, and data generation; 3) Providing a version-controlled science algorithm development environment that supports tools, co-located data and processing resources; and 4) Addressing intellectual property and sharing challenges related to collaborative algorithm development and sharing of data and algorithms. MAAP products can be explored on the MAAP Dashboard at https://earthdata.nasa.gov/maap-biomass or the joint platform entrance at scimaap.net. MAAP also can be accessed through individual NASA (https://maap-project.org) and ESA (https://esa-maap.org/) landing pages.

cloud computing↗

DOE OSTI2026

Viskores: Integrating Parallel Scientific Visualization Research into Applications

Viskores is a scientific visualization library that is the primary deployment of such algorithms to the parallel accelerated processors of modern DOE supercomputers. In this paper, we review the capabilities provided by Viskores and how these capabilities are leveraged by other software in the high-performance computing ecosystem. We discuss the Viskores data representation and pay particular attention to array management. Through this array management we describe how data is adapted between Viskores and other software along with strategies for converting dynamic, polymorphic objects to static representations better suited to GPU processing. We conclude with several examples of Viskores integrating with high-performance software that is used in production today.

Moreland, Ken [ORNL] (ORCID:0000000270513288)↗

DOE OSTI2023

Enterprise Risks for Scientific Software in the Post Exascale Era

The Department of Energy’s Office of Science’s Advanced Scientific Computing Research (ASCR) Office hosts three high performance computing Facilities and one high performance networking Facility. ASCR’s Facilities Division and these four Facilities established a joint working group to address the most severe threats to the software capabilities that can prevent the Facilities from supporting a diverse array of mission critical scientific research carried out by thousands of researchers from national labs, academia, and industry. This report outlines the risk categories, threat matrix calculations, and number of risks in each of the categories along with the threat levels. Two categories—programming environment/tools and system software—account for 13 out of the 20 risks encountered in the risk register. A significant risk to ASCR’s software ecosystem also arises from the possible loss of personnel and expertise past the end of the exascale computing project. The working group recommends that the software enterprise risks are reevaluated regularly, and are considered in future decision making regarding system acquisition, knowledge sharing, partnership development, and strategic planning

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

The Kokkos Ecosystem [Brief]

In 2016/2017, the field of High-Performance Computing (HPC) entered a new era driven by fundamental physics challenges to produce ever more energy and cost-efficient processors. Since the convergence on the Message-Passing Interface (MPI) standard in the mid-1990s, application developers enjoyed a seemingly static view of the underlying machine — that of a distributed collection of homogeneous nodes executing in collaboration. However, after almost two decades of dominance, the sole use of MPI to derive parallelism acted as a limiter to improved future performance. While MPI is widely expected to continue to function as the basic mechanism for communication between compute nodes for the immediate future, additional parallelism is required on the computing node itself if high performance and efficiency goals are to be realized. When reviewing the architectures of the top HPC systems today, the change in paradigm is clear: the compute nodes of the leading machines in the world are either powered by many-core chips with a few dozen cores each, or use heterogeneous designs, where traditional CPUs marshal work to massively parallel compute accelerators which has as many as 200,000 processing threads in flight simultaneously. Complicating matters further for application developers, each processor vendor has its own preferred way of writing code for their architecture.The Kokkos EcoSystem was released by Sandia in 2017 to address this new era in HPC system design by providing a vendor independent performance portable programming system for scientific, engineering, and mathematical software applications written in the C++ programming language. Using Kokkos, application developers can be more productive because they will not have to create and maintain separate versions of their software for each architecture, nor will they have to be experts in each architecture's peculiar requirements. Instead, they will have a single method of programming for the diverse set of modern HPC architectures. While Kokkos started in 2011 as a programming model only, it soon became clear that complex applications needed more. It is also critical to have a portable mathematical functions and developers need tools to debug their applications, gain insight into the performance characteristics of their codes and tune algorithm performance parameters through automated processes. The Kokkos EcoSystem addresses those needs through its three main components: the Kokkos Core programming model, the Kokkos Kernels math library, and the Kokkos Tools project.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Can machine learning accelerate process understanding and decision‐relevant predictions of river water quality?

Abstract The global decline of water quality in rivers and streams has resulted in a pressing need to design new watershed management strategies. Water quality can be affected by multiple stressors including population growth, land use change, global warming, and extreme events, with repercussions on human and ecosystem health. A scientific understanding of factors affecting riverine water quality and predictions at local to regional scales, and at sub‐daily to decadal timescales are needed for optimal management of watersheds and river basins. Here, we discuss how machine learning (ML) can enable development of more accurate, computationally tractable, and scalable models for analysis and predictions of river water quality. We review relevant state‐of‐the art applications of ML for water quality models and discuss opportunities to improve the use of ML with emerging computational and mathematical methods for model selection, hyperparameter optimization, incorporating process knowledge into ML models, improving explainablity, uncertainty quantification, and model‐data integration. We then present considerations for using ML to address water quality problems given their scale and complexity, available data and computational resources, and stakeholder needs. When combined with decades of process understanding, interdisciplinary advances in knowledge‐guided ML, information theory, data integration, and analytics can help address fundamental science questions and enable decision‐relevant predictions of riverine water quality.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Mixed-precision numerics in scientific applications: survey and perspectives

The explosive demand for artificial intelligence (AI) workloads has led to a significant increase in silicon area dedicated to lower-precision computations on recent high-performance computing hardware designs. However, mixed-precision capabilities, which can achieve performance improvements of up to 8x compared to double-precision in extreme compute-intensive workloads, remain largely untapped in most scientific applications. A growing number of efforts have shown that mixed-precision algorithmic innovations can deliver superior performance without sacrificing accuracy. These developments should prompt computational scientists to seriously consider whether their scientific modeling and simulation applications could benefit from the acceleration offered by new hardware and mixed-precision algorithms. In this survey, we (1) review progress across diverse scientific domains—fluid dynamics, weather and climate, quantum chemistry, and computational genomics—that have begun adopting mixed-precision strategies; (2) examine state-of-the-art algorithmic techniques such as iterative refinement, splitting and emulation schemes, and adaptive precision solvers; (3) assess their implications for accuracy, performance, and resource utilization; and (4) survey the emerging software ecosystem that enables mixed-precision methods at scale. We conclude with perspectives and recommendations on cross-cutting opportunities, domain-specific challenges, and the role of co-design between application scientists, numerical analysts, and computer scientists. Collectively, this survey underscores that mixed-precision numerics can reshape computational science by aligning algorithms with the evolving landscape of hardware capabilities.

Graphics processing units↗

DOE OSTI2024

Open hardware solutions in quantum technology

Quantum technologies, such as communication, computing, and sensing, offer vast opportunities for advanced research and development. While an open-source ethos currently exists within some quantum technologies, especially in quantum computer programming, we argue that there are additional advantages in developing open quantum hardware (OQH). Open quantum hardware encompasses open-source software for the control of quantum devices in labs, blueprints, and open-source toolkits for chip design and other hardware components, as well as openly accessible testbeds and facilities that allow cloud-access to a wider scientific community. We provide an overview of current projects in the OQH ecosystem, identify gaps, and make recommendations on how to close them at present. More open quantum hardware would accelerate technology transfer to and growth of the quantum industry and increase accessibility in science.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1994

SIGMA: A Knowledge-Based Simulation Tool Applied to Ecosystem Modeling

The need for better technology to facilitate building, sharing and reusing models is generally recognized within the ecosystem modeling community. The Scientists' Intelligent Graphical Modelling Assistant (SIGMA) creates an environment for model building, sharing and reuse which provides an alternative to more conventional approaches which too often yield poorly documented, awkwardly structured model code. The SIGMA interface presents the user a list of model quantities which can be selected for computation. Equations to calculate the model quantities may be chosen from an existing library of ecosystem modeling equations, or built using a specialized equation editor. Inputs for dim equations may be supplied by data or by calculation from other equations. Each variable and equation is expressed using ecological terminology and scientific units, and is documented with explanatory descriptions and optional literature citations. Automatic scientific unit conversion is supported and only physically-consistent equations are accepted by the system. The system uses knowledge-based semantic conditions to decide which equations in its library make sense to apply in a given situation, and supplies these to the user for selection. "Me equations and variables are graphically represented as a flow diagram which provides a complete summary of the model. Forest-BGC, a stand-level model that simulates photosynthesis and evapo-transpiration for conifer canopies, was originally implemented in Fortran and subsequenty re-implemented using SIGMA. The SIGMA version reproduces daily results and also provides a knowledge base which greatly facilitates inspection, modification and extension of Forest-BGC.

Dungan, Jennifer L.↗

DOE OSTI2022

ECP Software Technology Capability Assessment Report V3.0

The Exascale Computing Project (ECP) Software Technology (ST) focus area is responsible for (1) developing critical software capabilities that will enable the successful execution of ECP applications and (2) providing key components of a productive and sustainable exascale computing ecosystem that will position the US Department of Energy (DOE) and the broader high-performance computing (HPC) community with a firm foundation for future extreme-scale computing capabilities. This ECP ST Capability Assessment Report (CAR) provides an overview and assessment of current ECP ST capabilities and activities, giving stakeholders and the broader HPC community information that can be used to assess ECP ST progress and plan their own efforts accordingly. ECP ST leaders commit to updating this document on regular basis (every 6–12 months). Highlights from this version of the report are presented here. This version of the CAR contains the following updates relative to the previous revision: (1) This report highlights the progress with the Extreme-scale Scientific Software Stack (E4S) efforts. In particular, this report discusses how E4S continues to gain traction as a first-class entity in the HPC ecosystem, enabling new conversations with users, facilities, vendors, other US agencies, and international partners. (2) The several-page summaries of each ECP Level 4 project were updated to reflect recent progress and next steps (Section 4). Of particular note are the experiences of our teams on early-access systems for Frontier. (3) The E4S is described further. E4S is now updated via quarterly releases. E4S is the primary integration and delivery vehicle for ECP ST capabilities (Section 2.1.1). (4) The ECP ST software development kit (SDK) effort further refined its groupings (Section 2.1.2). The ECP ST focus area represents the key bridge between exascale systems and the scientists developing applications that will run on those platforms. ECP ST efforts contribute to approximately 70 software products (Section 2.1.3) in six technical areas (Table 1). Since publishing the previous revision of the CAR, the team has continued to evolve the product dictionary of official product names, which enables more rigorous mapping of ECP ST deliverables to stakeholders (Section 2.1.4).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Science Use Case Design Patterns for Autonomous Experiments

Connecting scientific instruments and robot-controlled laboratories with computing and data resources at the edge, the Cloud or the high-performance computing (HPC) center enables autonomous experiments, self-driving laboratories, smart manufacturing, and artificial intelligence (AI)-driven design, discovery and evaluation. The Self-driven Experiments for Science / Interconnected Science Ecosystem (INTERSECT) Open Architecture enables science breakthroughs using intelligent networked systems, instruments and facilities with a federated hardware/software architecture for the laboratory of the future. It relies on a novel approach, consisting of (1) science use case design patterns, (2) a system of systems architecture, and (3) a microservice architecture. This paper introduces the science use case design patterns of the INTERSECT Architecture. It describes the overall background, the involved terminology and concepts, and the pattern format and classification. It further offers an overview of the 12 defined patterns and 4 examples of patterns of 2 different pattern classes. It also provides insight into building solutions from these patterns. The target audience are computer, computational, instrument and domain science experts working in the field of autonomous experiments.

Engelmann, Christian↗

DOE OSTI2023

INTERSECT Architecture Specification: Use Case Design Patterns (V.0.9)

Connecting scientific instruments and robot-controlled laboratories with computing and data resources at the edge, the Cloud or the high-performance computing (HPC) center enables autonomous experiments, self-driving laboratories, smart manufacturing, and artificial intelligence (AI)-driven design, discovery and evaluation. The Self-driven Experiments for Science / Interconnected Science Ecosystem (INTERSECT) Open Architecture enables science breakthroughs using intelligent networked systems, instruments and facilities with a federated hardware/software architecture for the laboratory of the future. It relies on a novel approach, consisting of (1) science use case design patterns, (2) a system of systems architecture, and (3) a microservice architecture. This document introduces the science use case design patterns of the INTERSECT Architecture. It describes the overall background, the involved terminology and concepts, and the pattern format and classification. It further details the 12 defined patterns and provides insight into building solutions from these patterns. The document also describes the application of these patterns in the context of several INTERSECT autonomous laboratories. The target audience are computer, computational, instrument and domain science experts working in the field of autonomous experiments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Usable Data Abstractions for Next-Generation Scientific Workflows

Data- and computationally-intensive scientific research, such as numerical simulations and inversions or the training of large neural networks in machine learning applications, that are well suited for HPC environments also often require expert insight and evaluation throughout the computation which can be greatly facilitated with the use of interactive computing tools, such as those in the Jupyter ecosystem. HPC workflows and interactive workflows are typically treated as orthogonal, however, the next generation of research will require both. The first challenge we face in this project is thus designing the right level of abstractions to allow interactive capabilities in the JupyterLab environment to allow the working scientist to flexibly explore and query their data at multiple levels, with a minimal amount of customization required of the underlying optimized codes. In addition to these questions regarding the high-level representation of data for interactive use in HPC, we tackled two additional issues that are part of the entire lifecycle of research and that become particularly acute in HPC contexts: how to improve the experience of interfacing with the HPC system's scheduling environment for a scientist focused on exploratory questions, and how can that scientist then best share the results of their work with others in a self-contained, reproducible manner.

97 MATHEMATICS AND COMPUTING↗