Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics
Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics

Author: National Academies of Sciences, Engineering, and Medicine

Publisher: National Academies Press

Published: 2018-10-18

Total Pages: 24

ISBN-13: 0309484936

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This report describes the work of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Ninth Round. The committee evaluated submissions received in response to a Request for Proposals (RFP) for biomolecular simulation time on Anton 2, a supercomputer specially designed and built by D.E. Shaw Research (DESRES). Over the past 8 years, DESRES has made an Anton or Anton 2 system housed at the Pittsburgh Supercomputing Center (PSC) available to the non-commercial research community, based on the advice of previous National Research Council committees. As in prior rounds, the goal of the ninth RFP for simulation time on Anton 2 is to continue to facilitate breakthrough research in the study of biomolecular systems by providing a massively parallel system specially designed for molecular dynamics simulations. The program seeks to continue to support research that addresses important and high impact questions demonstrating a clear need for Anton's special capabilities. Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Ninth Round is the final report of the committee's evaluation of proposals based on scientific merit, justification for requested time allocation, and investigator qualifications and past accomplishments. This report identifies the proposals that best met the selection criteria.

Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics:
Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics:

Author: Board on Life Sciences

Publisher:

Published: 2012-10-24

Total Pages: 20

ISBN-13: 9780309278317

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The committee evaluated submissions received in response to a request for proposals (RFP) for Biomolecular Simulation Time on Anton, a supercomputer specially designed and built by D.E. Shaw Research (DESRES) that allows for dramatically increased molecular dynamics simulations compared to other currently available resources. During the past 2 years, DESRES has made available to the non-commercial research community node-hours on an Anton system housed at the Pittsburgh Supercomputing Center (PSC), based on the advice of previous National Research Council committees convened in the falls of 2010 and 2011. The success of the program has left DESRES to make the Anton machine housed at the PSC available for an additional 3.7 million node-hours during the 9 months following October 2012. DESRES has asked the National Research Council (NRC) to once again facilitate the allocation of time to the non-commercial research community. To undertake this task, the NRC convened a committee of experts to evaluate the proposals submitted in response to the aforementioned RFP. The committee members were selected for their expertise in molecular dynamics simulations, as well as their experience in the subject areas represented in the 52 proposals that were considered by the committee. They comprised a cross-section of the biomolecular dynamics field in academia, industry, and government, including an array of both senior and junior investigators. The goal of the third RFP for Biomolecular Simulation Time on Anton has been to continue to facilitate breakthrough research in the study of biomolecular systems by providing a massively parallel system specially designed for molecular dynamics simulations. These special capabilities allow multi-microsecond to millisecond simulation timescales, which previously had been unobtainable. The program seeks to continue to support research that addresses important and high-impact questions demonstrating a clear need for Anton's special capabilities.Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics: Third Round is a summary of the proposals, research, and criteria set forth in the RFP for Biomolecular Simulation Time on Anton.

An Assessment of ARPA-E
An Assessment of ARPA-E

Author: National Academies of Sciences, Engineering, and Medicine

Publisher: National Academies Press

Published: 2017-08-03

Total Pages: 45

ISBN-13: 0309461782

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In 2005, the National Research Council report Rising Above the Gathering Storm recommended a new way for the federal government to spur technological breakthroughs in the energy sector. It recommended the creation of a new agency, the Advanced Research Projects Agency-Energy, or ARPA-E, as an adaptation of the Defense Advanced Research Projects Agency (DARPA) modelâ€"widely considered a successful experiment that has funded out-of-the-box, transformative research and engineering that made possible the Internet, GPS, and stealth aircraft. This new agency was envisioned as a means of tackling the nation's energy challenges in a way that could translate basic research into technological breakthroughs while also addressing economic, environmental, and security issues. Congress authorized ARPA-E in the 2007 America COMPETES Act and requested an early assessment following 6 years of operation to examine the agency's progress toward achieving its statutory mission and goals. This publication summarizes the results of that assessment.

Pathways to Discovery in Astronomy and Astrophysics for the 2020s
Pathways to Discovery in Astronomy and Astrophysics for the 2020s

Author: National Academies of Sciences, Engineering, and Medicine

Publisher:

Published: 2022-08-04

Total Pages: 615

ISBN-13: 9780309467346

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The steering committee was specifically asked to (1) provide an overview of the current state of astronomy and astrophysics science, and technology research in support of that science, with connections to other scientific areas where appropriate; (2) identify the most compelling science challenges and frontiers in astronomy and astrophysics, which shall motivate the committee’s strategy for the future; (3) develop a comprehensive research strategy to advance the frontiers of astronomy and astrophysics for the period 2022-2032 that will include identifying, recommending, and ranking the highest-priority research activities; (4) utilize and recommend decision rules, where appropriate, that can accommodate significant but reasonable deviations in the projected budget or changes in urgency precipitated by new discoveries or unanticipated competitive activities; (5) assess the state of the profession, including workforce and demographic issues in the field, identify areas of concern and importance to the community, and where possible, provide specific, actionable, and practical recommendations to the agencies and community to address these areas. This report proposes a broad, integrated plan for space- and ground-based astronomy and astrophysics for the decade 2023-2032. It also lays the foundations for further advances in the following decade.

Frontiers in Massive Data Analysis
Frontiers in Massive Data Analysis

Author: National Research Council

Publisher: National Academies Press

Published: 2013-09-03

Total Pages: 191

ISBN-13: 0309287812

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Data mining of massive data sets is transforming the way we think about crisis response, marketing, entertainment, cybersecurity and national intelligence. Collections of documents, images, videos, and networks are being thought of not merely as bit strings to be stored, indexed, and retrieved, but as potential sources of discovery and knowledge, requiring sophisticated analysis techniques that go far beyond classical indexing and keyword counting, aiming to find relational and semantic interpretations of the phenomena underlying the data. Frontiers in Massive Data Analysis examines the frontier of analyzing massive amounts of data, whether in a static database or streaming through a system. Data at that scale-terabytes and petabytes-is increasingly common in science (e.g., particle physics, remote sensing, genomics), Internet commerce, business analytics, national security, communications, and elsewhere. The tools that work to infer knowledge from data at smaller scales do not necessarily work, or work well, at such massive scale. New tools, skills, and approaches are necessary, and this report identifies many of them, plus promising research directions to explore. Frontiers in Massive Data Analysis discusses pitfalls in trying to infer knowledge from massive data, and it characterizes seven major classes of computation that are common in the analysis of massive data. Overall, this report illustrates the cross-disciplinary knowledge-from computer science, statistics, machine learning, and application disciplines-that must be brought to bear to make useful inferences from massive data.