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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A prospective on machine learning challenges, progress, and potential in polymer science

Abstract Artificial intelligence and machine learning (ML) continue to see increasing interest in science and engineering every year. Polymer science is no different, though implementation of data-driven algorithms in this subfield has unique challenges barring widespread application of these techniques to the study of polymer systems. In this Prospective, we discuss several critical challenges to implementation of ML in polymer science, including polymer structure and representation, high-throughput techniques and limitations, and limited data availability. Promising studies targeting resolution of these issues are explored, and contemporary research demonstrating the potential of ML in polymer science despite existing obstacles are discussed. Finally, we present an outlook for ML in polymer science moving forward. Graphical Abstract

Struble, Daniel C. (ORCID:0009000093410612)↗
DOE OSTI2022

Computer Science Research Needs for Parallel Discrete Event Simulation (PDES)

Historically, scientific computing efforts have demonstrated the clear need for, and effective use of, supercomputing with traditional time-stepped simulations. Nevertheless, there are several areas in the mission spaces of the U.S. Department of Energy and other agencies waiting to tap advanced computing research using a different, discrete event style of modeling, simulation, and analysis. These span a wide spectrum of applications including energy grid resilience, urban planning and policy, transportation science, building technologies, emergency response and planning, environmental impact analysis, computational epidemiology, Internet communications, cyber security, and cyber-physical systems, to name only a few. Even within traditional scientific applications, the role of discrete event modes of execution is increasing in the form of new event-based mathematical solvers such as quantized state integration methods and discrete-continuous hybrid system solvers. Co-design of advanced supercomputing hardware systems is another area that exploits discrete event simulation at its core for effective analyses. Complex systems, entity behaviors and interconnections play a significant role in all these applications, which are mapped to large-scale models with discrete event formulations. To make advancements in all the aforementioned scientific areas, many technical aspects need to be more thoroughly studied and deeply understood in parallel discrete event simulation (PDES). The unique dynamics inherent in a discrete event modeling approach, by their very nature, intersect and influence the entire stack of the computing system, including (a) the unique nature of the instruction sets exercised in PDES workloads without a predominance of high-precision floating point operations, (b) virtual time-constrained multi-threaded execution of many logical processes per processor, (c) extremely variable and difficult to predict network traffic characteristics, (d) interfaces and inter-dependencies with machine learning and artificial intelligence codes at higher software layers, and (e) highly challenging load balancing needs, especially in effectively accounting for accelerated/extremely heterogeneous computing in current and future high-performance computing systems. Efficient and accurate parallel execution of PDES workloads is also dominated by challenges in dealing with their asynchronous concurrency fundamentally present at the model level. Conservative synchronization, optimistic/speculative synchronization, and their hybrid schemes open new questions in fundamental computer science with respect to reversibility of computation and prediction (lookahead) of behaviors inherent within model codes. On the implementation front, there are relatively few scalable, general-purpose parallel discrete event simulators in the world, and even fewer have been studied on emerging hardware platforms. To enable scientific advances using PDES, the research needs in computer science must also be pursued and met in the intersection of the algorithmic and hardware-aware aspects of scalable PDES engines. This report is aimed at capturing a computer science-oriented view of this important area of research in PDES, presenting a sample of important applications with their inherent discrete event technology elements. Needs are outlined in core areas of parallel discrete event research as well as cross-cutting directions in computer science research that positively impact scientific advancements across several important application areas. A selection of priority research opportunities in advanced computing for PDES is identified to serve as reference for key research topics and their order of importance for scientific advancements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A New Era of Discovery: The 2023 Long-Range Plan for Nuclear Science (V.1.2)

Nuclear science is the investigation of how protons and neutrons are formed from elementary particles and how the forces between those particles produce both nuclei and the vast variety of nuclear phenomena that occur in the universe. It has evolved into a broad field that addresses profound scientific questions: Where does the mass of visible matter come from? How do stars ignite, live, and die? How do nuclei illuminate the search for new laws of nature? This science points the way to using nuclei to build new technologies that benefit society. The 2015 Nobel Prize in physics was shared by nuclear physicists Art McDonald and Takaaki Kajita for the discovery of neutrino oscillations, which confirmed that neutrinos have mass. Our progress on big questions like this one since 2015 has been remarkable owing to new experimental tools, theoretical breakthroughs, powerful computational techniques, and the talented people who make these innovations possible. Focusing on these new tools, the Facility for Rare Isotope Beams (FRIB) at Michigan State University is already producing exciting results on decays of never-before-produced isotopes a year after it was completed on time and on budget. The energy upgrade of the Continuous Electron Beam Accelerator Facility (CEBAF) at the Thomas Jefferson National Accelerator Facility (Jefferson Lab) was also completed on schedule and on budget—new data from this facility are revealing the spectrum, structure, and dynamics of protons, neutrons, nuclei, and mesons. On the theory front, we can now calculate the distribution of quarks inside the proton from first principles. The implementation of artificial intelligence (AI) and machine learning (ML) techniques has led to improved data analysis and increased efficiency in running experiments and theoretical calculations. The impact of nuclear science goes beyond expanding the frontiers of knowledge about matter in the universe. We simultaneously develop a STEM work force that advances the security, technology, health, and wealth of our nation. Some connections are obvious. Expert scientists trained to work with radioactive nuclei are in demand in nuclear security arenas and are highly sought after by various government agencies and private industries. Graduate students and postdoctoral fellows (postdocs) obtain extensive computational, modeling, and data science skills that are similarly in high demand. Less obvious but equally important is the connection between these trained scientists and success in other professions, including medicine, energy, and entrepreneurial pursuits. The workforce that enables discovery in nuclear science also makes breakthroughs in technologies with tremendous impact on the nation’s economic advancement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Convergence QL: NSF/DOE Quantum Science Summer School: QS3 Final Report

Convergence QL: NSF/DOE Quantum Science Summer School (QS3) was a 2-week summer program held in 2017, 2018, 2019, and 2022. The program was aimed at graduate students and postdoctoral researchers working on a wide range of topics related to quantum science and quantum engineering. Expert leaders in this field served as lectures for the school. The school program included lectures, active learning, project activities, poster presentations, and industry panel discussions. The school covered four topics: Fundamentals and Applications of Quantum Computing (2017), Fundamentals and Applications of Quantum Materials (2018), Fundamentals and Applications of Quantum Devices (2019), and Modern Synthesis of Quantum Materials (2022). In terms of intellectual merit, the school brought together students from different areas of research related to quantum science to educate them on a broad range of related topics, providing a unique crucible for the development of educational content and learning opportunities in a cross-disciplinary fashion in the context of quantum science and quantum engineering. In terms of broader impacts, this may serve to create a workforce which would accelerate research in quantum science, quantum engineering, and the development of new quantum technologies beneficial to society. Additionally, this may add to the training of a cadre of scientists and engineers to serve as future leaders in this research field.

42 ENGINEERING↗
NASA NTRS1973

Science sequence design

The activities of the following members of the Navigation Team are recorded: the Science Sequence Design Group, responsible for preparing the final science sequence designs; the Advanced Sequence Planning Group, responsible for sequence planning; and the Science Recommendation Team (SRT) representatives, responsible for conducting the necessary sequence design interfaces with the teams during the mission. The interface task included science support in both advance planning and daily operations. Science sequences designed during the mission are also discussed.

Koskela, P. E.↗
NASA NTRS1974

Life sciences payloads for Shuttle

The Life Sciences Program for utilization of the Shuttle in the 1980's is presented. Requirements for life sciences research experiments in space flight are discussed along with study results of designs to meet these requirements. The span of life sciences interests in biomedicine, biology, man system integration, bioinstrumentation and life support/protective systems is described with a listing of the research areas encompassed in these descriptions. This is followed by a description of the approach used to derive from the life sciences disciplines, the research functions and instrumentation required for an orbital research program. Space Shuttle design options for life sciences experiments are identified and described. Details are presented for Spacelab laboratories for dedicated missions, mini-labs with carry on characteristics and carry on experiments for shared payload missions and free flying satellites to be deployed and retrieved by the Shuttle.

Dunning, R. W.↗
NASA NTRS1975

Science planning and mission strategy for the 1979 Jupiter/Uranus opportunity

An intensive science and mission planning effort has been underway for several years to develop the next logical candidate mission to the outer planets following the Mariner Jupiter/Saturn 1977 Mission. The highest priority candidate that emerges from this effort is the launch of a MJS-derived Mariner spacecraft to Uranus during the 1979 Jupiter/Uranus opportunity. Since 1972 when the Outer Planets Science Advisory Group recommended MJU79 to follow MJS77, four other science groups have addressed this issue and arrived at the same recommendation. Currently, the planning effort is most intensive and the paper will report the past and present determinations of the various science and mission planning activities, emphasizing science value, technical factors and fiscal constraints.

Moore, J. W.↗
NASA NTRS1981

Life sciences flight experiments program - Overview

The considered LSFE program focuses on Spacelab life sciences missions planned for the 1984-1985 time frame. Life Sciences Spacelab payloads, launched at approximately 18-months intervals, will enable scientists to test hypotheses from such disciplines as vestibular physiology, developmental biology, biochemistry, cell biology, plant physiology, and a variety of other life sciences. An overview is presented of the LSFE program that will take advantage of the unique opportunities for biological experimentation possible on Spacelab. Program structure, schedules, and status are considered along with questions of program selection, and the science investigator working groups. A description is presented of the life sciences laboratory equipment program, taking into account the general purpose work station, the research animal holding facility, and the plant growth unit.

Berry, W. E.↗
NASA NTRS1984

Spacelab 1 and the Life Sciences Flight Experiments Program

The Life Sciences Flight Experiments Program (LSFEP) was established by NASA in 1978 to plan and direct efforts necessary to conduct a continuing program of in-flight life science investigations throughout the Space Shuttle era. The Spacelab 1 (SL-1) mission, conducted from November 28 to December 8, 1983, was to verify Spacelab performance through a variety of scientific experiments including life science. A description is given of the seven NASA life sciences experiments, which consisted of four human experiments, a fungus experiment, a plant experiment, and radiation experiments. Ten life sciences experiments from the European Space Agency were also flown. The experiments include studies of the circadian rhythms in Neurospora crassa, the nutation of Helianthus annus, the vestibular function during weightlessness, the influence of space flight on erythrokinetics in man, and the adaptation of vestibulo-spinal reflex mechanisms during space flight.

Bush, W. H.↗
NASA NTRS1985

Space Station life sciences guidelines for nonhuman experiment accommodation

Life scientists will utilize one of four habitable modules which constitute the initial Space Station configuration. This module will be initially employed for studies related to nonhuman and human life sciences. At a later date, a new module, devoted entirely to nonhuman life sciences will be launched. This report presents a description of the characteristics of a Space Station laboratory facility from the standpoint of nonhuman research requirements. Attention is given to the science rationale for experiments which support applied medical research and basic gravitational biology, mission profiles and typical equipment and subsystem descriptions, issues associated with the accommodation of nonhuman life sciences on the Space Station, and conceptual designs for the initial operational capability configuration and later Space Station life-sciences research facilities.

Arno, R.↗
NASA NTRS1986

Microgravity Science and Applications

The report presents fifteen papers from a workshop on microgravity science and applications held at the Jet Propulsion Laboratory in Pasadena, California, on December 3 to 4, 1984. The workshop and panel were formed by the Solid State Sciences Committee of the Board on Physics and Astronomy of the National Research Council in response to a request from the Office of Science and Technology Policy. The goal was to review the microgravity science and applications (MSA) program of NASA and to evaluate the quality of the program. The topics for the papers are metals and alloys, electronic materials, ceramics and glasses, biotechnology, combustion science, and fluid dynamics.

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NASA NTRS1987

Asset - An application in mission automation for science planning

Recent advances in computer technology were used to great advantage in planning science observation sequences for the Voyager 2 encounter with Uranus in 1986. Despite a loss of experienced personnel, a challenging schedule, workforce limitations, and the complex nature of the Uranus encounter itself, the resultant science observation timelines were the most highly optimized of the five Voyager encounters with the outer planets. In part, this was due to the development of a microcomputer-based system, called ASSET (Automated Science Sequence Encounter Timelines generator), which was used to design those science observation timelines. This paper details the development of that system. ASSET demonstrates several features essential to the design of the first expert systems for science planning which will be applied for future missions.

Finnerty, D. F.↗
NASA NTRS1989

Earth system science: A program for global change

The Earth System Sciences Committee (ESSC) was appointed to consider directions for the NASA Earth-sciences program, with the following charge: review the science of the Earth as a system of interacting components; recommend an implementation strategy for Earth studies; and define the role of NASA in such a program. The challenge to the Earth system science is to develop the capability to predict those changes that will occur in the next decade to century, both naturally and in response to human activity. Sustained, long-term measurements of global variables; fundamental descriptions of the Earth and its history; research foci and process studies; development of Earth system models; an information system for Earth system science; coordination of Federal agencies; and international cooperation are examined.

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NASA NTRS1988

Strategy for earth explorers in global earth sciences

The goal of the current NASA Earth System Science initiative is to obtain a comprehensive scientific understanding of the Earth as an integrated, dynamic system. The centerpiece of the Earth System Science initiative will be a set of instruments carried on polar orbiting platforms under the Earth Observing System program. An Earth Explorer program can open new vistas in the earth sciences, encourage innovation, and solve critical scientific problems. Specific missions must be rigorously shaped by the demands and opportunities of high quality science and must complement the Earth Observing System and the Mission to Planet Earth. The committee believes that the proposed Earth Explorer program provides a substantial opportunity for progress in the earth sciences, both through independent missions and through missions designed to complement the large scale platforms and international research programs that represent important national commitments. The strategy presented is intended to help ensure the success of the Earth Explorer program as a vital stimulant to the study of the planet.

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NASA NTRS1989

Science opportunities in the human exploration of moon

Human exploration of the moon will open up science opportunities not only in lunar science, but also in astronomy and astrophysics, life science, solar and space physics, earth science, and even evolutionary biology. These opportunities may be categorized as those involving study of the moon itself, those in which the moon is used as a platform for investigations, and those conducted in transit between earth and the moon. This paper describes some of these opportunities, and calls on the science community to continue and expand its efforts to define the opportunities, and to work toward their inclusion in plans to return humans permanently to the moon.

Pilcher, Carl B.↗
NASA NTRS1991

NASA/Ames Research Center's science and applications aircraft program

NASA-Ames Research Center operates a fleet of seven Science and Applications Aircraft, namely the C-141/Kuiper Airborne Observatory (KAO), DC-8, C-130, Lear Jet, and three ER-2s. These aircraft are used to satisfy two major objectives, each of equal importance. The first is to acquire remote and in-situ scientific data in astronomy, astrophysics, earth sciences, ocean processes, atmospheric physics, meteorology, materials processing and life sciences. The second major objective is to expedite the development of sensors and their attendant algorithms for ultimate use in space and to simulate from an aircraft, the data to be acquired from spaceborne sensors. NASA-Ames Science and Applications Aircraft are recognized as national and international facilities. They have performed and will continue to perform, operational missions from bases in the United States and worldwide. Historically, twice as many investigators have requested flight time than could be accommodated. This situation remains true today and is expected to increase in the years ahead. A major advantage of the existing fleet of aircraft is their ability to cover a large expanse of the earth's ecosystem from the surface to the lower stratosphere over large distances and time aloft. Their large payload capability allows a number of scientists to use multi-investigator sensor suites to permit simultaneous and complementary data gathering. In-flight changes to the sensors or data systems have greatly reduced the time required to optimize the development of new instruments. It is doubtful that spaceborne systems will ever totally replace the need for airborne science aircraft. The operations philosophy and capabilities exist at NASA-Ames Research Center.

Hall, G. Warren↗
NASA NTRS1991

The NASA Science Internet: An integrated approach to networking

An integrated approach to building a networking infrastructure is an absolute necessity for meeting the multidisciplinary science networking requirements of the Office of Space Science and Applications (OSSA) science community. These networking requirements include communication connectivity between computational resources, databases, and library systems, as well as to other scientists and researchers around the world. A consolidated networking approach allows strategic use of the existing science networking within the Federal government, and it provides networking capability that takes into consideration national and international trends towards multivendor and multiprotocol service. It also offers a practical vehicle for optimizing costs and maximizing performance. Finally, and perhaps most important to the development of high speed computing is that an integrated network constitutes a focus for phasing to the National Research and Education Network (NREN). The NASA Science Internet (NSI) program, established in mid 1988, is structured to provide just such an integrated network. A description of the NSI is presented.

Rounds, Fred↗
NASA NTRS1991

Research briefing on contemporary problems in plasma science

An overview is presented of the broad perspective of all plasma science. Detailed discussions are given of scientific opportunities in various subdisciplines of plasma science. The first subdiscipline to be discussed is the area where the contemporary applications of plasma science are the most widespread, low temperature plasma science. Opportunities for new research and technology development that have emerged as byproducts of research in magnetic and inertial fusion are then highlighted. Then follows a discussion of new opportunities in ultrafast plasma science opened up by recent developments in laser and particle beam technology. Next, research that uses smaller scale facilities is discussed, first discussing non-neutral plasmas, and then the area of basic plasma experiments. Discussions of analytic theory and computational plasma physics and of space and astrophysical plasma physics are then presented.

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