Scientists increasingly rely on computers to gain insights about the world through simulations, data analytics or visualizations. These computational investigations typically rely on scientific software that makes it possible to perform virtual experiments and explore laboratory research data with reliable, reproducible results, whether one is using a desktop computer or the nation’s most powerful supercomputers.
Today, the National Science Foundation (NSF) announced two major awards to establish Scientific Software Innovation Institutes (S2I2). The awards, totaling $35 million over 5 years, will support the Molecular Sciences Software Institute and the Science Gateways Community Institute, both of which will serve as long-term hubs for scientific software development, maintenance and education.
“The institutes will ultimately impact thousands of researchers, making it possible to perform investigations that would otherwise be impossible, and expanding the community of scientists able to perform research on the nation’s cyberinfrastructure,” said Rajiv Ramnath, program director in the Division of Advanced Cyberinfrastructure at NSF.
Molecular Sciences Software Institute
The Molecular Sciences Software Institute, led by Daniel Crawford, professor of chemistry at Virginia Tech, will fund an interdisciplinary team of software scientists who will develop software frameworks, collaborate with code developers and cyberinfrastructure centers, and partner with industry in support of the computational molecular sciences community.
“The Molecular Sciences Software Institute will serve as a nexus for science, education and cooperation serving the community of computational molecular scientists — a broad field that includes biomolecular simulation, quantum chemistry and materials science,” Crawford said. “Ultimately, the institute will enable computational scientists to tackle problems that are orders of magnitude larger and more complex than those currently within our grasp, and will accelerate the translation of basic science into new technologies essential to the vitality of the economy and environment.”
Software developed by the Molecular Sciences Software Institute will expand scientists’ understanding of the molecular phenomena that underlie chemical processes, leading to solutions that will improve citizens’ health and security and grow the nation’s economy.
Internationally recognized scientists from Virginia Tech and eight other universities will head up the institute. These include Rice University; Stony Brook University; the University of California, Berkeley; Rutgers University; the University of Southern California; Stanford University; and Iowa State University. The institute will comprise a team of software scientists at Virginia Tech, together with a cohort of software fellows from across the U.S.
Science Gateways Community Institute
The second award, led by the University of California, San Diego, establishes the Science Gateways Community Institute, a multi-institutional consortium that will increase the capabilities, number and sustainability of science gateways. Gateways are mobile or web-based applications that provide broad access to the nation’s shared cyberinfrastructure to scientists and citizens alike.
“Gateways foster collaborations and the exchange of ideas among researchers and can democratize access, providing broad access to resources sometimes unavailable to those who are not at leading research institutions,” said Nancy Wilkins-Diehr, associate director of the San Diego Supercomputer Center and principal investigator for the project. “Sharing expertise about basic infrastructure allows developers to concentrate on the novel, the challenging, and the cutting-edge development needed by their specific user community.”
In astronomy, bioinformatics, nanotechnology and many other disciplines, science gateways have greatly expanded the number of investigators who can perform computational research on cutting-edge cyberinfrastructure. The institute will transform the way science gateways are developed by incubating new gateways, improving the usability of existing ones and training young gateway developers.
The new institute brings together expertise from a wide range of partner universities and institutions, including Elizabeth City State University; Indiana University; the University of Notre Dame; Purdue University; the Texas Advanced Computing Center (TACC) at the University of Texas, Austin; and the University of Michigan at Ann Arbor.
NSF’s Software Infrastructure for Sustained Innovation (SI2) program, launched in 2010 to fund software research at multiple scales, is supporting the two awards. SI2 aims to transform innovation in research and education into sustainable software resources that are integral to cyberinfrastructure.
The S2I2 awards are the first large-scale institutes funded by the program. NSF also awarded $500,000 to Princeton University, the University of Cincinnati, and the University of Illinois at Urbana-Champaign to fund the conceptualization of a software institute to accelerate research enabled by the High-Luminosity Upgrade at the Large Hadron Collider.
The announcement of the awards coincides with the first anniversary of the National Strategic Computing Initiative (NSCI), with which the SI2 program is closely aligned. Announced by the Administration in July 2015, NSCI is an effort to create a cohesive, multi-agency strategic vision and federal investment strategy in high-performance computing (HPC). The institutes address NSCI’s stated goals of improving HPC application developer productivity and making HPC readily available.
Above and beyond these goals, the awards acknowledge that the maintenance, modernization and improvement of scientific software requires sustained investment and a steady flow of developers skilled in computer science, software engineering and domain-specific knowledge. These awards, and the SI2 program broadly, aim to improve the ecosystem in which such software is created and sustained.