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Virginia Tech to spearhead $19.4 million effort to build new software institute dedicated to molecular, chemical computational modeling

July 29, 2016

Daniel Crawford

Daniel Crawford
Daniel Crawford, professor of chemistry at Virginia Tech, will head the new Molecular Sciences Software Institute.

Virginia Tech will lead a $19.4 million initiative to build a national team of software scientists to design and build new, powerful software tools that can help researchers of all stripes tackle wide-ranging, complex, data-heavy issues, such as cancer, diabetes, and Alzheimer's disease, as well as create new energy storage systems that can help stem climate change.

T. Daniel Crawford, professor in the College of Science’s Department of Chemistry, will head the Molecular Sciences Software Institute, an initiative being funded by the National Science Foundation and in part inspired by the White House’s year-old National Strategic Computing Initiative. The institute, to be housed at Virginia Tech’s Corporate Research Center, is expected to bring new jobs for software scientists and new research opportunities for master’s and doctoral students in Blacksburg.

“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 including biomolecular simulation, quantum chemistry, and materials science,” said Crawford, a specialist in the field of computational chemistry, where computer simulations are used to test theoretical chemical interactions.


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While the institute will be based at Virginia Tech, Crawford will have collaborators across the United States, including at Iowa State University, Rice University, Rutgers University, Stanford University, Stony Brook University, University of California Berkeley, and University of Southern California. Researchers from these institutions will serve on a board of directors, with an additional advisory board to be appointed, culling from academia, government research centers, and private industry.

Crawford adds that the group will go wider in seeking members to join software-tool building efforts, connecting experts from the United States to those in the United Kingdom, the European Union, Scandinavia, and Japan.

“The Institute will provide international leadership to spur significant advances in software infrastructure, education, standards, and best practices that are needed to enable the molecular science community to open new windows on the next generation of scientific grand challenges,” added Crawford.

The challenges encompass all aspects of the health sciences with a goal of understanding the chemistry of proteins and how they relate to life-altering diseases, such as cancer, diabetes, and Alzheimer’s disease. Other challenges include environmental ones such as creating new materials essential for energy storage. Modeling efforts can cut the long stretch of time that it takes industry to design, build, and test new materials or devices. 

The Friday announcement is part of a total $35 million project by the National Science Foundation to spur development of computational science tools that are more usable and sustainableIn addition to Crawford’s institute, the second project funded under the federal agency’s Scientific Software Innovation Institutes – dubbed S2I2 – is the Science Gateways Community Institute, to be based at the University of California at San Diego.

“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 the National Science Foundation.

Virginia Tech Corporate Research Center sign

A sign at the Corporate Research Center
The Molecular Sciences Software Institute will be based at the Virginia Tech Corporate Research Center.

Much of the funding will support the hiring of an initial dozen employees, including software scientists, computational chemists, computer scientists, and applied mathematicians, all coming to Blacksburg to develop software frameworks; interact with community code developers; collaborate with partners in cyberinfrastructure; form coalitions with industry, government labs, and international efforts; and ultimately serve as future experts. Crawford also sees opportunities for fellowships that can employ doctoral students studying a wide variety of topics at various institute-member locations.

Startup of the institute is a multiyear effort, said Crawford. The location of space at the Corporate Research Center has not been selected. Crawford envisions the institute’s main employee working area as an open-space research work area, much like that at Blacksburg-based Rackspace.

The main Blacksburg-based group will be software focused. Use of experimental hardware – supercomputers and clusters and the like – will come from the university’s Advanced Research Computing facilities, in addition to burgeoning relationships with private research partners at Cray Inc., Intel Corp., IBM Corp., and Nvidia Corp.

“Daniel’s creation of the Molecular Sciences Software Institute demonstrates the College of Science’s and Virginia Tech’s determination to create broad-based, interdisciplinary efforts by chemists, computer scientists, applied mathematicians, and more, to tackle the problems that vex us, hinder our health, and hurt our environment,” said Sally C. Morton, dean of the College of Science. “By working together and being open to new thoughts and technologies, there is no problem that our scientists cannot solve.”

Launched in 2010, the National Science Foundation’s Software Infrastructure for Sustained Innovation (SI2) program – a precursor to the S2I2 – funds software research at multiple scales, from individual elements developed by small groups of researchers to interdisciplinary efforts to create software frameworks that serve diverse disciplines.

Crawford said his early ideas for the institute came years before the White House’s National Strategic Computing Initiative (NSCI) was announced on July 29, 2015, exactly a year ago from today’s funding announcements. In fall 2010, he heard an NSF-funded workshop speaker talk about the then-brewing computing crisis in computational chemistry. He submitted his initial proposal in June 2015.

The NSCI is an effort to create a cohesive, multi-agency strategic vision and federal investment strategy in high-performance computing (HPC). The new institutes address the NSCI’s stated goals of improving high-performance computing-application developer productivity and making HPC readily available. 

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