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Towards Generic Parallel Programming in Computer Science Education with Kokkos
Parallel patterns, views, and spaces are promising abstractions to capture the programmer's intent as well as the contextual information that can be used by an underlying runtime to efficiently map software to parallel hardware. These abstractions can be valuable in cases where an algorithm must accommodate requirements of code and performance portability across hardware architectures and vendor programming models. Kokkos is a parallel programming model for host- and accelerator architectures that relies on these abstractions and targets these requirements. It consists of a pure C++ interface, a specification, and a programming library. The programming library exposes patterns and types and maps them to an underlying abstract machine model. The abstract machine model offers a generic view of parallel hardware. While Kokkos is gaining popularity in large-scale HPC applications at some DOE laboratories, we believe that the implemented concepts are of interest to a broader audience including academia as they may contribute to a generic, vendor, and architecture-independent education of parallel programming. In this work, we give an insight into the design considerations of this programming model and list important abstractions. Further, we document best practices obtained from giving virtual classes on Kokkos and give pointers to resources that the reader may consider valuable for a lecture on generic parallel programming for students with preexisting knowledge on this matter.
Towards Generic Parallel Programming in Computer Science Education with Kokkos.
Abstract not provided.
Cyber Security: A New Front for Computational Science and Engineering.
Abstract not provided.
Quantifying the Performance of CO-Designed FPGA Accelerators for Computational Science Applications.
Abstract not provided.
Evaluating the Sustainability of Computational Science and Engineering Software: Empirical Observations.
Abstract not provided.
Building Bridges: Establishing a Dialogue Between Software Engineering Research and Computational Science.
Abstract not provided.
The Opportunity and Challenge of Serverless Computing and Large Scale Computational Science.
Abstract not provided.
Artificial intelligence in computational materials science
In this themed collection we aim to broadly review some of the critical, recent progress in the application of AI/ML to various aspects of computational materials science and materials science more broadly. In this collection spread across two issues, we have assembled a collection of articles from leaders in the broad domain of applying AI/ML, which we collectively refer to as ML, in computational materials science. Together these articles curate the critical, recent progress in the application of ML to various aspects of materials science. Furthermore, these include ML approaches for understanding and driving electron microscopy, designing energy materials and the discovery of principles and materials relevant to the design of materials for the future, studying crystal nucleation and growth, the use of ML to describe force fields governing material and molecular behavior, and other topics.
2025 Workshop on Envisioning Frontiers in AI and Computing for Biological Research: Position Papers
This workshop aims to identify key research directions for transforming biology using artificial intelligence (AI), machine learning (ML) and computational methods to facilitate the discovery of new behaviors, mechanisms, and designs of biological processes relevant to DOE missions, underpinning a broader U.S. bioeconomy. By developing novel AI/ML technologies to analyze and interpret complex biological data, researchers can organize and simulate biological processes at various scales as well as advance predictive understanding and manipulation of biological systems. This integration of computation, experimentation, and next-generation experimental technologies can lead to discoveries in new biological behaviors and mechanisms relevant to DOE missions. The focus is on how advanced computational and mathematical methods can impact this mission by exploring digital twins, foundation models, automated laboratory experiments, modeling of complex living systems, and data-driven approaches for the biodesign of plants and microbial systems. While data management is important, it is not the primary focus of this workshop, which will assess the current state, trends, and AI/ML challenges at the interface between biology and computational science to identify opportunities for high-impact research at their intersection. The goal is to define research needs and opportunities that align with biological sciences, computational sciences, and applied mathematics research.
Position Papers for the ASCR Workshop on the Science of Scientific-Software Development and Use
Software is an increasingly important component in the pursuit of scientific discovery. Both its development and use are essential activities for many scientific teams. At the same time, very little scientific study has been conducted to understand, characterize, and improve the development and use of software for science. Computational science teams have diversified over time to include contributions from domain scientists who provide expertise in scientific and engineering disciplines, applied mathematicians and computer scientists who provide optimal algorithms and data structures, and software and data engineers who provide methodologies and tools adapted and adopted from other software domains. These diverse contributions have enabled tremendous advances in the pursuit of scientific discovery, even as models, computer architectures, and software environments have become more complicated. With this increasing diversity, we believe the next opportunity for qualitative improvement comes from applying the scientific method to understanding, characterizing, and improving how scientific software is developed and used. We believe that this pursuit requires expertise from computational scientists themselves, and from the cognitive and social sciences as well as the software engineering research community. As we look to increase the productivity and sustainability of the scientific-software-development-and-use cycle, a more systematic application of the scientific method to understand processes for software development and use will be a valuable tool to guide future work and result in more usable and sustainable software. This workshop will bring together computer scientists, software engineering researchers, computational scientists, applied mathematicians, social scientists, cognitive scientists, and others, to explore how we can conduct such systematic investigations, what can be learned, and how doing so will benefit the scientific enterprise. The workshop will be structured around a set of breakout sessions, with every attendee expected to participate actively in the discussions. Afterward, workshop attendees — from DOE, industry, and academia — will produce a report for ASCR that summarizes the findings of the workshop.
Position Papers for the 2024 ASCR Workshop on Analog Computing for Science
Analog computing capabilities have existed since the dawn of science, but modern techniques potentially allow for the construction, verification, and characterization of complicated analog computing systems in a wide variety of contexts, from high-performance computational accelerators to nanorobotics and synthetic biology. In short, advances in analog computing can enable the creation of physical systems with complex behaviors that meet sophisticated requirements. Meeting our nation's needs, from needs in computing and modeling, to needs for advanced materials and energy technologies, continues to motivate pursuing novel kinds of complex systems, and thus analog computing techniques, in all of these spaces.
A prototype Upper Atmospheric Research Collaboratory (UARC)
The National Collaboratory concept has great potential for enabling 'critical mass' working groups and highly interdisciplinary research projects. We report here on a new program to build a prototype collaboratory using the Sondrestrom Upper Atmospheric Research Facility in Kangerlussuaq, Greenland and a group of associated scientists. The Upper Atmospheric Research Collaboratory (UARC) is a joint venture of researchers in upper atmospheric and space science, computer science, and behavioral science to develop a testbed for collaborative remote research. We define the 'collaboratory' as an advanced information technology environment which enables teams to work together over distance and time on a wide variety of intellectual tasks. It provides: (1) human-to-human communications using shared computer tools and work spaces; (2) group access and use of a network of information, data, and knowledge sources; and (3) remote access and control of instruments for data acquisition. The UARC testbed is being implemented to support a distributed community of space scientists so that they have network access to the remote instrument facility in Kangerlussuaq and are able to interact among geographically distributed locations. The goal is to enable them to use the UARC rather than physical travel to Greenland to conduct team research campaigns. Even on short notice through the collaboratory from their home institutions, participants will be able to meet together to operate a battery of remote interactive observations and to acquire, process, and interpret the data.
Technical Reports: Langley Aerospace Research Summer Scholars
The Langley Aerospace Research Summer Scholars (LARSS) Program was established by Dr. Samuel E. Massenberg in 1986. The program has increased from 20 participants in 1986 to 114 participants in 1995. The program is LaRC-unique and is administered by Hampton University. The program was established for the benefit of undergraduate juniors and seniors and first-year graduate students who are pursuing degrees in aeronautical engineering, mechanical engineering, electrical engineering, material science, computer science, atmospheric science, astrophysics, physics, and chemistry. Two primary elements of the LARSS Program are: (1) a research project to be completed by each participant under the supervision of a researcher who will assume the role of a mentor for the summer, and (2) technical lectures by prominent engineers and scientists. Additional elements of this program include tours of LARC wind tunnels, computational facilities, and laboratories. Library and computer facilities will be available for use by the participants.
Langley Aerospace Research Summer Scholars
The Langley Aerospace Research Summer Scholars (LARSS) Program was established by Dr. Samuel E. Massenberg in 1986. The program has increased from 20 participants in 1986 to 114 participants in 1995. The program is LaRC-unique and is administered by Hampton University. The program was established for the benefit of undergraduate juniors and seniors and first-year graduate students who are pursuing degrees in aeronautical engineering, mechanical engineering, electrical engineering, material science, computer science, atmospheric science, astrophysics, physics, and chemistry. Two primary elements of the LARSS Program are: (1) a research project to be completed by each participant under the supervision of a researcher who will assume the role of a mentor for the summer, and (2) technical lectures by prominent engineers and scientists. Additional elements of this program include tours of LARC wind tunnels, computational facilities, and laboratories. Library and computer facilities will be available for use by the participants.
Supercomputing systems - A projection to 2000
Advances in computer architecture, computer science, computational methods, and constituent technologies are expected to lead to significant advances in the performance of scientific supercomputing system capabilities over the next decade. By the year 2000, single 1-in-sq dies are projected to incorporate four processors, each of which would be operating faster than 750 million instructions per second (MIPS) for a total on-chip processing performance in excess of 2000 MIPS. Scalable parallel processors can be expected to contain thousands of such multiple processor chips. In general, semiconductor performance advances appear to change about one order of magnitude every five years. Rotating magnetic memory and communications technology are not advancing as rapidly, with the result that the allocation of functions within the system configurations fo future supercomputer systems will require important changes. Availability of massively parallel heterogeneous processing capabilities should be a catalyst leading to new approaches for applications.
Workshop on Radical Agent Concepts (WRAC)
Agent technology, along with autonomous and autonomic computing, has emerged as a major field in computing, and will greatly influence the future development of complex computer-based systems. The area of research is strongly influenced by the Autonomic Computing initiative as well as by developments in biologically-inspired computing, and involves interdisciplinary interaction from those involved in research in social intelligence, psychology, arts, biology, computer science, computer communications and philosophy. This volume includes revised versions of papers presented at the workshop. The workshop was structured so as to allow adequate time for discussion and interaction, to exchange ideas and reflect on the motivations, scientific grounds and practical consequences of the concepts presented. Many of the ideas are truly "radical", and so authors were given time to revise their papers to reflect further thoughts on the ideas presented, and to reflect feedback received at the workshop.
Leveraging Nurse Informaticists for Development of the Impact Tool
The American Nurses Association (ANA) defines nursing informatics as the integration of “nursing science, computer science, and information science to manage and communicate data, information, knowledge, and wisdom in nursing practice. [1]” In additional to nursing education and clinical experience, this field requires additional education in areas of data analysis, database management, and clinical information systems. Nursing informaticists help bridge the communication gap between clinical and technical stakeholders which help align common goals. NASA is currently developing a new medical system trade analysis and decision support tool called IMPACT (Informing Mission Planning via Analysis of Complex Tradespaces). The development team is comprised of multiple specialties including but not limited to clinicians (pharmacists, physicians, and nurse informaticists), software and program developers, human factors experts, and engineers. The nurse informaticists play a significant role in the development, operation, and results interpretation of IMPACT. Their expert knowledge and skills in both clinical nursing, information science, and database management place them in a unique position to collaborate and integrate with the clinical, engineering, and software development members of the team to achieve a cohesive, functional, and user-friendly model.