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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Integrating Artificial Intelligence into Science Gateways

Science gateways are altering the manner in which people interact with high performance computing (HPC) by providing a web browser based interface to advanced computing platforms. In particular, science gateways lower the barrier to using HPC by simplifying the process of submitting workloads to such systems and by offloading the efforts required to use HPC to the maintainers of the system. While science gateways decrease the time-to-science that comes with using such advanced systems, progress can still be made in improving the user's experience. In this paper we explore two strategies for integrating artificial intelligence tools commonly found in non-HPC service workflows: voice activated assistants and chatbots. Since August 2021, the HPC group at Idaho National Laboratory answers an average of 581 support tickets per month of which a large percentage could be addressed via these two strategies. This work defines the key capabilities that an HPC voice activated assistant and chatbot would need to address for a userbase consisting of largely non-expert users as well as a design for integration into the Open OnDemand science gateway.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Nuclear Science User Facilities High Performance Computing: Provide a Science Gateway for HPC Users

Idaho National Laboratory (INL), supported by the Department of Energy Office of Nuclear Energy (DOE-NE) through the Nuclear Science User Facilities (NSUF), provides direct access to the Barracuda Virtual Reactor and 18 Multiphysics Object-Oriented Simulation Environment (MOOSE) applications via a web-based science gateway developed using Open Ondemand on the INL high performance computing (HPC) systems. This gateway features the computational tools of the Nuclear Computational Resource Center (NCRC) and the computing resources of the INL high performance computing systems. These computational tools are a key foundation of collaboration and innovation in nuclear energy systems research. High performance computing resources and INL staff directly support the mission and objectives of DOE-NE. The Barracuda Virtual Reactor was the first science gateway deployed in Jan 2021 to support NSUF users. In July 2021, the science gateway was expanded to support access to NCRC codes for use across all supported INL HPC systems. The HPC science gateway currently supports 20 total applications. The gateway also includes access to training resources specific to NCRC tools.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

A Science Gateway for the Repeatable Analysis of Machine Learning Predicted Gravity Anomalies

In recent years, deep learning has become an increasingly popular alternative for modeling in geoscience applications due to its scalability and efficiency. However, the interpretability, compute, data volume, and hyperparameter tuning requirements of deep learning models make development and monitoring difficult. Furthermore, model explainability and communicating results obtained by these models to users or domain experts is a challenge, as domain experts in geoscience also need to have a deep understanding of how those models function in order to support their scientific works. Here, we describe a science gateway and machine learning pipeline for predicting gravity anomalies from geophysical data. The gateway, built on open-source technologies, provides a holistic view of the pipeline through interactive visualizations aimed at enabling efficient exploratory data analysis. The repeatability, reproducibility, and monitoring capabilities of this overall system allow us to iterate and analyze at scale. Using this pipeline and gateway, we can repeatedly produce accurate high-resolution gravity anomaly datasets. By describing the underlying technologies, implementation, and results, here we provide a foundation for the broader adoption of science gateways into cross-cutting geoscience and machine learning research projects as a means to improve the scientific discovery and collaboration in the geophysics and computational sciences community.

58 GEOSCIENCES↗
DOE OSTI2024

Outcomes of HPC User Support using a Science Gateway AI Assistant

High Performance Computing (HPC) is a vital resource for nuclear energy research, facilitating advanced simulations and complex modeling of the quantification and qualification of advanced reactor technology. However, a common gap in knowledge exists around utilizing HPC systems, particularly for nuclear energy researchers unfamiliar with specific HPC systems. A researcher may be well-versed in using one HPC system and understanding its associated processes. Yet, they might struggle when faced with a different HPC system and its unique processes. HPC support staff play a crucial role in addressing these challenges by providing educational resources and assisting users. However, they also face the challenge of maintaining these systems and ensuring they run efficiently for all users, a responsibility that can be challenging to scale effectively with the increasing demand and expansion of HPC systems. This paper addresses this knowledge gap with an artificial intelligence (AI) assistant that offers on-demand, site-specific HPC support for researchers. Idaho National Laboratory (INL) has deployed an AI assistant that is intended to supplement expert HPC support staff and assist nuclear energy researchers. This paper reports on a four-and-a-half-month study evaluating the integration of an AI assistant within a science gateway, with the goal of enhancing existing HPC support.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2018

Deep Space Gateway Science Opportunities

The NASA Life Sciences Research Capabilities Team (LSRCT) has been discussing deep space research needs for the last two years. NASA's programs conducting life sciences studies - the Human Research Program, Space Biology, Astrobiology, and Planetary Protection - see the Deep Space Gateway (DSG) as affording enormous opportunities to investigate biological organisms in a unique environment that cannot be replicated in Earth-based laboratories or on Low Earth Orbit science platforms. These investigations may provide in many cases the definitive answers to risks associated with exploration and living outside Earth's protective magnetic field. Unlike Low Earth Orbit or terrestrial locations, the Gateway location will be subjected to the true deep space spectrum and influence of both galactic cosmic and solar particle radiation and thus presents an opportunity to investigate their long-term exposure effects. The question of how a community of biological organisms change over time within the harsh environment of space flight outside of the magnetic field protection can be investigated. The biological response to the absence of Earth's geomagnetic field can be studied for the first time. Will organisms change in new and unique ways under these new conditions? This may be specifically true on investigations of microbial communities. The Gateway provides a platform for microbiology experiments both inside, to improve understanding of interactions between microbes and human habitats, and outside, to improve understanding of microbe-hardware interactions exposed to the space environment.

Quincy, C. D.↗
DOE OSTI2020

Measuring success for a future vision: Defining impact in science gateways/virtual research environments

Scholars worldwide leverage science gateways/virtual research environments (VREs) for a wide variety of research and education endeavors spanning diverse scientific fields. Evaluating the value of a given science gateway/VRE to its constituent community is critical in obtaining the financial and human resources necessary to sustain operations and increase adoption in the user community. In this article, we feature a variety of exemplar science gateways/VREs and detail how they define impact in terms of, for example, their purpose, operation principles, and size of user base. Further, the exemplars recognize that their science gateways/VREs will continuously evolve with technological advancements and standards in cloud computing platforms, web service architectures, data management tools and cybersecurity. We also present a number of technology advances that could be incorporated in next-generation science gateways/VREs to enhance their scope and scale of their operations for greater success/impact. The exemplars are selected from owners of science gateways in the Science Gateways Community Institute (SGCI) clientele in the United States, and from the owners of VREs in the International Virtual Research Environment Interest Group (VRE-IG) of the Research Data Alliance. Thus, community-driven best practices and technology advances are compiled from diverse expert groups with an international perspective to envisage futuristic science gateway/VRE innovations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2024

Gateway Utilization Town Hall

Includes multiple presentations to be given at the Gateway Utilization Town Hall on January 31, 2024. - Artemis and Gateway Overview - Gateway Science Utilization Strategy - JAXA Gateway Utilization - Participation Opportunities (ESA) - Gateway Capabilities for Science Utilization

Artemis and Gateway Science Utilization↗
NASA NTRSDate not supplied

Small Spacecraft Sample Return to Support Gateway and Lunar Science

The Lunar Gateway is a planned orbital outpost to support Lunar surface, Cislunar, and deep space exploration activities. NASA, together with international and commercial partners, are providing various capabilities, infrastructure, and services to build the Lunar economy. As Gateway capabilities and transportation logistics evolve, utilization is expected to increase, providing ample science, technology demonstration, and commercial development opportunities. Elements of the transportation network supporting Lunar activities are primarily focused on the outbound segment, which include Commercial Lunar Payload Services (CLPS), Human Landing System (HLS), Deep Space Logistics (DSL), and the SLS/Orion crew transportation system. Initially, the only Earth return segment will be provided via Orion. However, infrequent mission cadence (once every 12 months), limited payload return mass (100 kg), and operational constraints suggest that additional sample return logistics capability will be needed. Sustaining long-term presence at the Moon will likely require innovative approaches for frequent and affordable payload return. NASA Ames Research Center and the DSL team at Kennedy Space Center (which provides the Gateway Logistics Services missions) have investigated the development of a small spacecraft-based sample return capability to complement Orion. The goal of the first mission is to demonstrate the capability as a part of an early DSL mission, and provide up to 10 kg of scientific sample return from the Gateway. The mission concept envisions the progressive addition of sample return capabilities, including returning temperature- and acceleration-sensitive payloads, and evolution into a commercially provided service, similar to existing ISS payload return logistics. An overview of payload science and technology use cases and small spacecraft mission concepts will be presented to engage scientists, payload developers and mission planners who are considering Lunar exploration activities that will require the return of high-value samples from the Gateway and/or the lunar surface.

Alan Cassell↗
NASA NTRSDate not supplied

Small Spacecraft Sample Return Mission Concept to Support Gateway and Lunar Science

The Lunar Gateway is a planned orbital outpost to support Lunar surface, Cislunar, and deep space exploration activities. NASA, together with international and commercial partners, are providing various capabilities, infrastructure, and services to build the Lunar economy. As Gateway capabilities and transportation logistics evolve, utilization is expected to increase, providing ample science, technology demonstration, and commercial development opportunities. Elements of the transportation network supporting Lunar activities are primarily focused on the outbound segment, which include Commercial Lunar Payload Services (CLPS), Human Landing System (HLS), Deep Space Logistics (DSL), and the SLS/Orion crew transportation system. Initially, the only Earth return segment will be provided via Orion. However, infrequent mission cadence (once every 12 months), limited payload return mass (100 kg), and operational constraints suggest that additional sample return logistics capability will be needed. Sustaining long-term presence at the Moon will likely require innovative approaches for frequent and affordable payload return. NASA Ames Research Center and the DSL team at Kennedy Space Center (which provides the Gateway Logistics Services missions) have investigated the development of a small spacecraft-based sample return capability to complement Orion. The goal of the first mission is to demonstrate the capability as a part of an early DSL mission, and provide up to 10 kg of scientific sample return from the Gateway. The mission concept envisions the progressive addition of sample return capabilities, including returning temperature- and acceleration-sensitive payloads, and evolution into a commercially provided service, similar to existing ISS payload return logistics. An overview of payload science and technology use cases and small spacecraft mission concepts will be presented to engage scientists, payload developers and mission planners who are considering Lunar exploration activities that will require the return of high-value samples from the Gateway and/or the lunar surface.

Small Spacecraft↗
NASA NTRSDate not supplied

Small Spacecraft Sample Return Mission Concept to Support Gateway and Lunar Science

The Lunar Gateway is a planned orbital outpost to support Lunar surface, Cislunar, and deep space exploration activities. NASA, together with international and commercial partners, are providing various capabilities, infrastructure, and services to build the Lunar economy. As Gateway capabilities and transportation logistics evolve, utilization is expected to increase, providing ample science, technology demonstration, and commercial development opportunities. Elements of the transportation network supporting Lunar activities are primarily focused on the outbound segment, which include Commercial Lunar Payload Services (CLPS), Human Landing System (HLS), Deep Space Logistics (DSL), and the SLS/Orion crew transportation system. Initially, the only Earth return segment will be provided via Orion. However, infrequent mission cadence (once every 12 months), limited payload return mass (100 kg), and operational constraints suggest that additional sample return logistics capability will be needed. Sustaining long-term presence at the Moon will likely require innovative approaches for frequent and affordable payload return. NASA Ames Research Center and the DSL team at Kennedy Space Center (which provides the Gateway Logistics Services missions) have investigated the development of a small spacecraft-based sample return capability to complement Orion. The goal of the first mission is to demonstrate the capability as a part of an early DSL mission, and provide up to 10 kg of scientific sample return from the Gateway. The mission concept envisions the progressive addition of sample return capabilities, including returning temperature- and acceleration-sensitive payloads, and evolution into a commercially provided service, similar to existing ISS payload return logistics. An overview of payload science and technology use cases and small spacecraft mission concepts will be presented to engage scientists, payload developers and mission planners who are considering Lunar exploration activities that will require the return of high-value samples from the Gateway and/or the lunar surface.

Alan Cassell↗
NASA NTRSDate not supplied

The Artemis Gateway as a Cislunar Science Platform

The Artemis Gateway is a lunar orbiting platform that will enable a sustainable human presence on and around the Moon beginning in this decade. Along with serving as a habitat for astronauts in support of lunar landing missions, Gateway provides a unique opportunity for science and research within cislunar space, from human health to space weather, with an eye toward deep space human space flight. Payloads are planned to be manifested on a rotating basis both internally and externally on the Gateway as well as on visiting Logistics Modules. Similar to the International Space Station, the Gateway benefits from significant international cooperation, and partnering agencies are collaborating to facilitate multilateral research across disciplines. We will present an overview of the Gateway mission and its unique capabilities and rich exploration space.

Gateway↗
NASA NTRSDate not supplied

Gateway: Humanity’s Next Utilization Platform

The National Aeronautics and Space Administration’s (NASA) Gateway Program is an international collaboration to establish humanity’s first space station in lunar orbit. Gateway is a critical element of the Artemis missions that will create a sustained human presence on and around the Moon and chart a path for human missions to Mars. As a platform for science, Gateway builds on decades of success on the International Space Station by extending utilization capabilities from low-Earth orbit to deep space to leverage opportunities specific to the deep space lunar environment. NASA leads the Gateway Program and serves as the integrator of spaceflight capabilities and contributions of U.S. commercial and international partners, including the European Space Agency (ESA), Japanese Aerospace Exploration Agency (JAXA) and the Canadian Space Agency (CSA), to develop Gateway and leverage unique opportunities presented by its location in deep space. This paper provides: Gateway spacecraft overview, internal and external accommodations, resources for utilization, and vantage point for Earth, Sun, and Moon observations. Three utilization payloads have already been selected to fly on Gateway as part of the initial modules, the Habitation and Logistics Outpost (HALO) and Power and Propulsion Element (PPE): European Radiation Sensors Array (ERSA), Heliophysics Environmental and Radiation Measurement Experiment Suite (HERMES), and Internal Dosimeter Array (IDA). This paper will provide a short summary of each payload, the value behind conducting each payload, and share an overview of future utilization goals of Gateway.

Stephanie Buskirk Dudley↗
DOE OSTI2024

PigmentHunter: A point-and-click application for automated chlorophyll-protein simulations

Chlorophyll proteins (CPs) are the workhorses of biological photosynthesis, working together to absorb solar energy, transfer it to chemically active reaction centers, and control the charge-separation process that drives its storage as chemical energy. Yet predicting CP optical and electronic properties remains a serious challenge, driven by the computational difficulty of treating large, electronically coupled molecular pigments embedded in a dynamically structured protein environment. To address this challenge, we introduce here an analysis tool called PigmentHunter, which automates the process of preparing CP structures for molecular dynamics (MD), running short MD simulations on the nanoHUB.org science gateway, and then using electrostatic and steric analysis routines to predict optical absorption, fluorescence, and circular dichroism spectra within a Frenkel exciton model. Inter-pigment couplings are evaluated using point-dipole or transition-charge coupling models, while site energies can be estimated using both electrostatic and ring-deformation approaches. The package is built in a Jupyter Notebook environment, with a point-and-click interface that can be used either to manually prepare individual structures or to batch-process many structures at once. Here, we illustrate PigmentHunter’s capabilities with example simulations on spectral line shapes in the light harvesting 2 complex, site energies in the Fenna–Matthews–Olson protein, and ring deformation in photosystems I and II.

14 SOLAR ENERGY↗
DOE OSTI2022

Quantifying the Impact of Advanced Web Platforms on High Performance Computing Usage

The deployment of Science Gateways for High Performance Computing (HPC) systems can alter long-accepted usage patterns on supercomputing systems in positive ways as an ever-increasing number of users migrate their workflows to HPC systems. Idaho National Laboratory (INL) has deployed two separate advanced web platforms, Open OnDemand and NICE DCV, for integration with HPC resources to improve web accessibility for HPC users. Researchers conducted a multi-year study on how HPC usage pat- terns changed in the presence of these platforms. This work reports the results of that study and quantifies the observed impacts, including adoption by visualization and Jupyter Notebook/Lab users, decreased job submission friction, rapid uptake of HPC by Windows users, and increased overall system utilization. The most significant impacts were observed from the deployment of Open OnDemand, and this work also identifies some best practices for Open OnDemand deployment for HPC datacenters.

97 MATHEMATICS AND COMPUTING↗