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The National Science Foundation has committed $35 million to improve scientific software that will make it possible to perform virtual experiments and explore laboratory research data with reliable, reproducible results.

The award will establish two Scientific Software Innovation Institutes: the Molecular Sciences Software Institute (MolSSI) and the Science Gateways Community Institute. Both will serve as long-term hubs for scientific software development, maintenance and education. Iowa State University is among eight prestigious research universities leading MolSSI.

Theresa Windus, a professor of chemistry and the Co-Director for Code and Data Interoperability for MolSSI, says that Iowa State’s involvement is a natural fit.

“Iowa State University has a long history of high performance computing in chemistry,” she said. “This institute will be able to take advantage of that expertise and knowledge to help address the need for universal high performance computing software in molecular science.”

Windus, also an associate with the Ames Laboratory, develops new methods and algorithms for high performance computational chemistry as well as applying those techniques to both basic and applied research. She has over 25 years of experience working in software development and computing. Her current application interests are rare earth and heavy element chemistry, catalysis, aerosol formation, cellulose degradation, and photochemistry.

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“While some chemists tend to be at the forefront of software development,” she said. “we still need to bring the full community up to speed on the newest hardware architectures and software engineering practices to keep up with innovations in the science.”

She said one aspect she loves about MolSSI is its broad national impact. Often, computational chemists and molecular scientists do not learn much – if anything – about software development during their PhDs. Instead, they tend to pick up bits of computer science to use when they need it. MolSSI will have a strong educational component that will help systematically train the next generation of grad students, postdocs and faculty to use and understand new methods and theories.

“Chemists are excellent at their theory but we don’t always have the time, effort or resources to think about computational software engineering practices,” Windus said. “To make sure code is long lasting and can work with someone else’s code, we want to combine efforts instead of continuing to always compete or re-invent existing methods.”

As a member of the MolSSI board, Windus will work with the molecular science community to develop interfaces between different types of code, theories and data and frameworks to support these interfaces. She’ll collaborate with the scientific community to determine how to share code and data, how to collectively take advantage of the best software resources, and how to make that software sustainable for the future.

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 NSF award will span five years, with the potential for an extension to 10 years. However, the project will be investigating methods to sustain MolSSI beyond the initial NSF funding. The team will first work on creating a culture change in the scientific community to encourage a new approach to how researchers develop – and share – software.

“Sometimes, the software development is the bottleneck to moving our science forward,” she said. “Down the road, the software will no longer be the bottleneck. It will be the science.”

Software developed by MolSSI 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.