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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 OSTI2023

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

Protein-ligand docking is a computational method for identifying drug leads. The method is capable of narrowing a vast library of compounds down to a tractable size for downstream simulation or experimental testing and is widely used in drug discovery. While there has been progress in accelerating scoring of compounds with artificial intelligence, few works have bridged these successes back to the virtual screening community in terms of utility and forward-looking development. We demonstrate the power of high-speed ML models by scoring 1 billion molecules in under a day (50 k predictions per GPU seconds). We showcase a workflow for docking utilizing surrogate AI-based models as a pre-filter to a standard docking workflow. Our workflow is ten times faster at screening a library of compounds than the standard technique, with an error rate less than 0.01% of detecting the underlying best scoring 0.1% of compounds. Our analysis of the speedup explains that another order of magnitude speedup must come from model accuracy rather than computing speed. In order to drive another order of magnitude of acceleration, we share a benchmark dataset consisting of 200 million 3D complex structures and 2D structure scores across a consistent set of 13 million “in-stock” molecules over 15 receptors, or binding sites, across the SARS-CoV-2 proteome. We believe this is strong evidence for the community to begin focusing on improving the accuracy of surrogate models to improve the ability to screen massive compound libraries 100 × or even 1000 × faster than current techniques and reduce missing top hits. The technique outlined aims to be a fast drop-in replacement for docking for screening billion-scale molecular libraries.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

NASA Small Spacecraft Systems Virtual Institute – Building A SmallSat Community

Small spacecraft (smallsats) continue to find meaningful applications in the exploration of space and the Earth. Many agencies, companies, and universities are successfully exploiting these lower cost platforms, with their associated higher flight frequencies to rapidly develop and test novel technologies, conduct robotic exploration missions, and perform a wide range of science investigations. In addition to their lower costs to develop, integrate, launch, and operate, smallsats foster alternate approaches that can be used to conduct space research. This allows non-traditional individuals, groups, and organizations to contribute to space exploration and science applying novel management approaches spanning mission design, testing, and operations. Many of these approaches are based on collaborations and networks and have origins in related industries. Over time, a smallsat community has evolved to embody a new way of doing space. NASA, through various methods supports the development and growth of these communities, both within the agency and externally. This paper describes the processes, tools, and resources that NASA has developed and deployed to enable, inform, streamline, and sustain the smallsat community for the benefit of the space agency.

Bruce D. Yost↗
DOE OSTI2021

Occupant Preference-Aware Load Scheduling for Resilient Communities

The load scheduling of resilient communities in the islanded mode is subject to many uncertainties such as weather forecast errors and occupant behavior stochasticity. To date, it remains unclear how occupant preferences affect the effectiveness of the load scheduling of resilient communities. This paper proposes an occupant thermal preference-aware load scheduler for resilient communities operating in the islanded mode. First, key resilience indicators are selected to quantify its impacts on the load scheduling of a resilient community. A deterministic model predictive control-based load scheduling framework is adopted as the baseline. Then, a chance-constrained controller is proposed to address the occupant-induced uncertainty in room temperature setpoints. Finally, the chance-constrained controller is compared with the deterministic controller on a virtual community testbed based on a real-world net-zero energy community in Florida, U.S. Results have shown that the proposed chance-constrained controller performs better in terms of serving occupants’ thermal preference and the required battery sizes compared to the deterministic controller with the presence of the assumed stochastic occupant behavior. This work indicates that it is necessary to consider the stochasticity of the occupant behavior when designing optimal load schedulers for resilient communities.

Wang, Jing↗
NASA NTRS2024

Tracking Community Building in Open Science

Open Science is enabled by a vibrant community of researchers who regularly engage with the data, from its production to its organization, curation, archiving, dissemination, analysis, and publication. This presentation will examine community building in open science. The NASA Open Science Data Repository (OSDR) makes data available to the public following the FAIR (Findability, Accessibility, Interoperability, and Reusability) principles. OSDR takes open science further with the OS Analysis Working Groups (AWGs) that facilitate community development and promotion. The primary activity of each AWG is to establish and validate analytical processes to generate higher-order data from data housed in OSDR. There are a number of these groups on various topics, including the Animal AWG, Plant AWG, Microbial AWG, Multi-Omics AWG, AI/ML AWG, and the Ames Life Sciences Data Archive (ALSDA) AWG. The international volunteers participating in these AWGs come from academia, citizen science initiatives, industry, and government. They include researchers, principal investigators, professors, trained hobbyists, and students from various domains and disciplines. Anyone may request to join the AWGs, and membership requests are vetted monthly by the group organizers before granting admission. Core to membership is demonstrated expertise through records of training, integrity, work in the professed domain(s), and good community standing. Regular virtual meetings are held for each AWG, with a varying cadence depending on the group's needs and goals. AWG communities share their expertise in research including cutting edge tools, software, frameworks, data formats, and libraries accelerating research collectively. This collaborative approach helps community members cross technology gaps and identify emerging challenges. These diverse communities encompass a wide range of individuals hailing from various sectors within the Science Mission Directorate and beyond. They serve as a means to promote and enhance transparency, accessibility, and inclusion. An annual AWG Symposium brings contributors together in person. Participation in AWGs can be synchronous or asynchronous, with some groups performing most of their work in off hours. Participants gain valuable skills and connections that allow them to add value to their communities and new organizations that they join, resulting in an expanded return on investment for the space life science community. Open science is increasingly a federal mandate and initiatives like NASA's Transform to Open Science and instruments like the Decadal Survey of Biological and Physical Sciences in Space demonstrate the need to carefully consider best practices in this domain. Here, we present greater detail about the makeup and participation metrics of the various AWGs affiliated with OSDR and details of successful peer-reviewed publication campaigns.

Christina M Johnson↗
NASA NTRSDate not supplied

Tracking Community Building in Open Science

Open Science is enabled by a vibrant community of researchers who regularly engage with the data, from its production to its organization, curation, archiving, dissemination, analysis, and publication. This presentation will examine community building in open science. The NASA Open Science Data Repository (OSDR) makes data available to the public following the FAIR (Findability, Accessibility, Interoperability, and Reusability) principles. OSDR takes open science further with the OS Analysis Working Groups (AWGs) that facilitate community development and promotion. The primary activity of each AWG is to establish and validate analytical processes to generate higher-order data from data housed in OSDR. There are a number of these groups on various topics, including the Animal AWG, Plant AWG, Microbial AWG, Multi-Omics AWG, AI/ML AWG, and the Ames Life Sciences Data Archive (ALSDA) AWG. The international volunteers participating in these AWGs come from academia, citizen science initiatives, industry, and government. They include researchers, principal investigators, professors, trained hobbyists, and students from various domains and disciplines. Anyone may request to join the AWGs, and membership requests are vetted monthly by the group organizers before granting admission. Core to membership is demonstrated expertise through records of training, integrity, work in the professed domain(s), and good community standing. Regular virtual meetings are held for each AWG, with a varying cadence depending on the group's needs and goals. AWG communities share their expertise in research including cutting edge tools, software, frameworks, data formats, and libraries accelerating research collectively. This collaborative approach helps community members cross technology gaps and identify emerging challenges. These diverse communities encompass a wide range of individuals hailing from various sectors within the Science Mission Directorate and beyond. They serve as a means to promote and enhance transparency, accessibility, and inclusion. An annual AWG Symposium brings contributors together in person. Participation in AWGs can be synchronous or asynchronous, with some groups performing most of their work in off hours. Participants gain valuable skills and connections that allow them to add value to their communities and new organizations that they join, resulting in an expanded return on investment for the space life science community. Open science is increasingly a federal mandate and initiatives like NASA's Transform to Open Science and instruments like the Decadal Survey of Biological and Physical Sciences in Space demonstrate the need to carefully consider best practices in this domain. Here, we present greater detail about the makeup and participation metrics of the various AWGs affiliated with OSDR and details of successful peer-reviewed publication campaigns.

Christina M Johnson↗
DOE OSTI2022

First Plant Cell Atlas symposium report

The Plant Cell Atlas (PCA) community hosted a virtual symposium on December 9 and 10, 2021 on single cell and spatial omics technologies. The conference gathered almost 500 academic, industry, and government leaders to identify the needs and directions of the PCA community and to explore how establishing a data synthesis center would address these needs and accelerate progress. This report details the presentations and discussions focused on the possibility of a data synthesis center for a PCA and the expected impacts of such a center on advancing science and technology globally. Community discussions focused on topics such as data analysis tools and annotation standards; computational expertise and cyber-infrastructure; modes of community organization and engagement; methods for ensuring a broad reach in the PCA community; recruitment, training, and nurturing of new talent; and the overall impact of the PCA initiative. These targeted discussions facilitated dialogue among the participants to gauge whether PCA might be a vehicle for formulating a data synthesis center. The conversations also explored how online tools can be leveraged to help broaden the reach of the PCA (i.e., online contests, virtual networking, and social media stakeholder engagement) and decrease costs of conducting research (e.g., virtual REU opportunities). Major recommendations for the future of the PCA included establishing standards, creating dashboards for easy and intuitive access to data, and engaging with a broad community of stakeholders. The discussions also identified the following as being essential to the PCA's success: identifying homologous cell-type markers and their biocuration, publishing datasets and computational pipelines, utilizing online tools for communication (such as Slack), and user-friendly data visualization and data sharing. In conclusion, the development of a data synthesis center will help the PCA community achieve these goals by providing a centralized repository for existing and new data, a platform for sharing tools, and new analytical approaches through collaborative, multidisciplinary efforts. A data synthesis center will help the PCA reach milestones, such as community-supported data evaluation metrics, accelerating plant research necessary for human and environmental health.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2008

Services, Perspective and Directions of the Space Physics Data Facility

The multi-mission data and orbit services of NASA's Space Physics Data Facility (SPDF) project offer unique capabilities supporting science of the Heliophysics Great Observatory and that are highly complementary to other services now evolving in the international heliophysics data environment. The VSPO (Virtual Space Physics Observatory) service is an active portal to a wide rage of distributed data sources. CDAWeb (Coordinated Data Analysis Web) offers plots, listings and file downloads for current data from many missions across the boundaries of missions and instrument types. CDAWeb now includes extensive new data from STEREO and THEMIS, plus new ROCSAT IPEI data, the latest data from all four TIMED instruments and high-resolution data from all DE-2 experiments. SSCWeb, Helioweb and out 3D Animated Orbit Viewer (TIPSOD) provide position data and identification of spacecraft and ground conjunctions. OMNI Web, with its new extension to 1- and 5-minute resolution, provides interplanetary parameters at the Earth's bow shock. SPDF maintains NASA's CDF (Common Data Format) standard and a range of associated tools including format translation services. These capabilities are all now available through web services based APIs, one element in SPDF's ongoing work to enable heliophysics community development of Virtual discipline Observatories (e.g. VITMO). We will demonstrate out latest data and capabilities, review the lessons we continue to learn in what science users need and value in this class of services, and discuss out current thinking to the future role and appropriate focus of the SPDF effort in the evolving and increasingly distributed heliophysics data environment.

McGuire, Robert E.↗
NASA NTRS2001

Virtual Reality Used to Serve the Glenn Engineering Community

There are a variety of innovative new visualization tools available to scientists and engineers for the display and analysis of their models. At the NASA Glenn Research Center, we have an ImmersaDesk, a large, single-panel, semi-immersive display device. This versatile unit can interactively display three-dimensional images in visual stereo. Our challenge is to make this virtual reality platform accessible and useful to researchers. An example of a successful application of this computer technology is the display of blade out simulations. NASA Glenn structural dynamicists, Dr. Kelly Carney and Dr. Charles Lawrence, funded by the Ultra Safe Propulsion Project under Base R&T, are researching blade outs, when turbine engines lose a fan blade during operation. Key objectives of this research include minimizing danger to the aircraft via effective blade containment, predicting destructive loads due to the imbalance following a blade loss, and identifying safe, cost-effective designs and materials for future engines.

Carney, Dorothy V.↗
DOE OSTI2022

Predictive Radiation Oncology – A New NCI–DOE Scientific Space and Community

With a widely attended virtual kickoff event on January 29, 2021, the National Cancer Institute (NCI) and the Department of Energy (DOE) launched a series of 4 interactive, interdisciplinary workshops—and a final concluding “World Café” on March 29, 2021—focused on advancing computational approaches for predictive oncology in the clinical and research domains of radiation oncology. These events reflect 3,870 human hours of virtual engagement with representation from 8 DOE national laboratories and the Frederick National Laboratory for Cancer Research (FNL), 4 research institutes, 5 cancer centers, 17 medical schools and teaching hospitals, 5 companies, 5 federal agencies, 3 research centers, and 27 universities. Here we summarize the workshops by first describing the background for the workshops. Participants identified twelve key questions—and collaborative parallel ideas—as the focus of work going forward to advance the field. These were then used to define short-term and longer-term “Blue Sky” goals. In addition, the group determined key success factors for predictive oncology in the context of radiation oncology, if not the future of all of medicine. These are: cross-discipline collaboration, targeted talent development, development of mechanistic mathematical and computational models and tools, and access to high-quality multiscale data that bridges mechanisms to phenotype. The workshop participants reported feeling energized and highly motivated to pursue next steps together to address the unmet needs in radiation oncology specifically and in cancer research generally and that NCI and DOE project goals align at the convergence of radiation therapy and advanced computing.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Future changes in the trading of virtual water

Water stressed regions rely heavily on the import of water-intensive goods to offset insufficient food production driven by socioeconomic and environmental factors. The water embedded in these traded commodities, virtual water, has received increasing interest in the scientific community. However, comprehensive future projections of virtual water trading remain absent. Here we show, for the first time, changes over the 21st century in the amount of various water types required to meet international agricultural demands. Accounting for evolution in socioeconomic and climatic conditions, we estimate future interregional virtual water trading and find trading of renewable water sources may triple by 2100 while nonrenewable groundwater trading may at least double. Basins in North America, and the La Plata and Nile Rivers are found to contribute extensively to virtual water exports, while much of Africa, India, and the Middle East relies heavily on virtual water imports by the end of the century.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

Virtual Observatories: Are We Virtually There Yet?

Virtual observatories are tools for simplifying access to and use of astronomical data from an increasing number of data sources of rapidly growing volume. Now that a variety of virtual observatory development efforts are under way around the world, a cursory review of the efforts outside solar physics, and an only slightly more detailed consideration of those within, demonstrates a commonality of conceptual model if not of approach or application. The linkages among virtual observatories optimized for different scientific communities present an interesting challenge to the designers: should virtual observatories be designed for the most expert users? For the least? For everyone? It is too early to provide definitive answers, but examination of current efforts does offer some clues.

Gurman, J. B.↗
DOE OSTI2021

Learning from the Pandemic: the Future of Meetings in HEP and Beyond

The COVID-19 pandemic has by-and-large prevented in-person meetings since March 2020. While the increasing deployment of effective vaccines around the world is a very positive development, the timeline and pathway to "normality" is uncertain and the "new normal" we will settle into is anyone's guess. Particle physics, like many other scientific fields, has more than a year of experience in holding virtual meetings, workshops, and conferences. A great deal of experimentation and innovation to explore how to execute these meetings effectively has occurred. Therefore, it is an appropriate time to take stock of what we as a community learned from running virtual meetings and discuss possible strategies for the future. Continuing to develop effective strategies for meetings with a virtual component is likely to be important for reducing the carbon footprint of our research activities, while also enabling greater diversity and inclusion for participation. This report summarizes a virtual two-day workshop on Virtual Meetings held May 5-6, 2021 which brought together experts from both inside and outside of high-energy physics to share their experiences and practices with organizing and executing virtual workshops, and to develop possible strategies for future meetings as we begin to emerge from the COVID-19 pandemic. This report outlines some of the practices and tools that have worked well which we hope will serve as a valuable resource for future virtual meeting organizers in all scientific fields.

Neubauer, Mark S.↗
DOE OSTI2022

Data from: “Enabling FAIR data in Earth and environmental science with community-centric (meta)data reporting formats”

This dataset contains supplementary information for a manuscript describing the ESS-DIVE (Environmental Systems Science Data Infrastructure for a Virtual Ecosystem) data repository's community data and metadata reporting formats. The purpose of creating the ESS-DIVE reporting formats was to provide guidelines for formatting some of the diverse data types that can be found in the ESS-DIVE repository. The 6 teams of community partners who developed the reporting formats included scientists and engineers from across the Department of Energy National Lab network. Additionally, during the development process, 247 individuals representing 128 institutions provided input on the formats. The primary files in this dataset are 10 data and metadata crosswalk for ESS-DIVE’s reporting formats (all files ending in _crosswalk.csv). The crosswalks compare elements used in each of the reporting formats to other related standards and data resources (e.g., repositories, datasets, data systems). This dataset also contains additional files recommended by ESS-DIVE’s file-level metadata reporting format. Each data file has an associated dictionary (files ending in _dd.csv) which provide a brief description of each standard or data resource consulted in the data reporting format development process. The flmd.csv file describes each file contained within the dataset.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Emergent Concepts from a Community Ideation on AI4ESP

This AI4ESP white paper is the outcome of an open ideation session led by PNNL that numerous institutions participated in. The leadership team included Amy Goldman, Huiying Ren, Tim Scheibe, and James Stegen. The white paper is broken into two sections: (1) A summary of the ideation session, and (2) a short summary of a ‘meta idea’ that emerged from combining multiple ideas spanning the three primary focal area themes articulated in BER’s AI4ESP guidance: A - Data Acquisition and Assimilation, B - Predictive Modeling, and C - Insight from Complex Data. The white paper, therefore, has two goals. The first section is meant to be a resource for innovating around how to pursue open, community-based ideation in virtual environments. The second section is meant as an example of the kinds of ‘meta ideas’ that can emerge from bringing diverse ideas together in a single shared space. We consider the second section to be a submission to BER’s request for white papers around AI4ESP.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

Autonomous Satellite Operations Via Secure Virtual Mission Operations Center

The science community is interested in improving their ability to respond to rapidly evolving, transient phenomena via autonomous rapid reconfiguration, which derives from the ability to assemble separate but collaborating sensors and data forecasting systems to meet a broad range of research and application needs. Current satellite systems typically require human intervention to respond to triggers from dissimilar sensor systems. Additionally, satellite ground services often need to be coordinated days or weeks in advance. Finally, the boundaries between the various sensor systems that make up such a Sensor Web are defined by such things as link delay and connectivity, data and error rate asymmetry, data reliability, quality of service provisions, and trust, complicating autonomous operations. Over the past ten years, researchers from the NASA Glenn Research Center (GRC), General Dynamics, Surrey Satellite Technology Limited (SSTL), Cisco, Universal Space Networks (USN), the U.S. Geological Survey (USGS), the Naval Research Laboratory, the DoD Operationally Responsive Space (ORS) Office, and others have worked collaboratively to develop a virtual mission operations capability. Called VMOC (Virtual Mission Operations Center), this new capability allows cross-system queuing of dissimilar mission unique systems through the use of a common security scheme and published application programming interfaces (APIs). Collaborative VMOC demonstrations over the last several years have supported the standardization of spacecraft to ground interfaces needed to reduce costs, maximize space effects to the user, and allow the generation of new tactics, techniques and procedures that lead to responsive space employment.

Miller, Eric↗
NASA NTRS2002

Applying Strategic Visualization(Registered Trademark) to Lunar and Planetary Mission Design

NASA teams, such as the NASA Exploration Team (NEXT), utilize advanced computational visualization processes to develop mission designs and architectures for lunar and planetary missions. One such process, Strategic Visualization (trademark), is a tool used extensively to help mission designers visualize various design alternatives and present them to other participants of their team. The participants, which may include NASA, industry, and the academic community, are distributed within a virtual network. Consequently, computer animation and other digital techniques provide an efficient means to communicate top-level technical information among team members. Today,Strategic Visualization(trademark) is used extensively both in the mission design process within the technical community, and to communicate the value of space exploration to the general public. Movies and digital images have been generated and shown on nationally broadcast television and the Internet, as well as in magazines and digital media. In our presentation will show excerpts of a computer-generated animation depicting the reference Earth/Moon L1 Libration Point Gateway architecture. The Gateway serves as a staging corridor for human expeditions to the lunar poles and other surface locations. Also shown are crew transfer systems and current reference lunar excursion vehicles as well as the Human and robotic construction of an inflatable telescope array for deployment to the Sun/Earth Libration Point.

Frassanito, John R.↗