Expanse Supercomputer to Expand Training for Chemistry Faculty, Students Nationwide

Published December 20, 2024

By SDSC Communications and Sonoma State University Strategic Communications

Sonoma State University Chemistry Professor and Chair Mark J. Perri has been awarded nearly $1M from the U.S. National Science Foundation (NSF) to enhance ChemCompute, a free online platform he created for undergraduate students to perform advanced computational chemistry experiments. This funding will also support training faculty to integrate the platform into their courses. The project team will utilize resources at the San Diego Supercomputer Center (SDSC), which is a pillar of the  School of Computing, Information and Data Sciences (SCIDS) at UC San Diego.

“We are elated that the Expanse supercomputer is involved in the expansion of ChemCompute as this type of project aligns with our commitment to facilitate the use of data and computational resources for the development of next-gen scientific leaders,” said SDSC Director Frank Würthwein. “With ChemCompute, Professor Perri has already created a way for students to easily access supercomputers and learn how to use them for computational chemistry projects – this new award allows him to take the project a step farther and expand class offerings as well as faculty trainings.”

ChemCompute, which is web-based, allows students to use computer simulations for solving complex problems in topics like quantum mechanics, molecular dynamics and data science analysis. The platform, which has been in use since 2014, has seen widespread adoption at hundreds of universities, including many Minority-Serving Institutions (MSIs), offering students the ability to perform computational chemistry calculations without the burden of licensing fees or additional costs for textbooks and software. Calculations submitted in ChemCompute are powered on Expanse as well as two additional ACCESS clusters: Bridges-2 at Pittsburgh Supercomputing Center and Jetstream2 at Indiana University.

Since its launch, ChemCompute has enabled more than 110,000 students to perform over 650,000 chemistry calculations – making a significant impact on science, technology, engineering and mathematics (STEM) education. Perri’s new NSF grant will be used to further expand the platform’s research capabilities, develop new curriculum, improve accessibility and foster a learning community of faculty using ChemCompute.

“ChemCompute lowers the barrier for student use – including at two-year colleges – which are among the most diverse campuses,” Perri said. He highlighted how the platform addresses a major issue faced by larger institutions as well, where nearly half of surveyed faculty reported limited availability of computer classrooms as an obstacle to teaching computational chemistry.

The project aligns with the NSF’s Broadening Participation in Computing initiative, particularly in support of Hispanic-Serving Institutions, like many of the California State Universities. Perri plans to hold workshops and training sessions for faculty across the country – enabling them to incorporate ChemCompute into their courses and research.

"I feel like I am reaching people, and the site will help students in developing new science and technology content for undergraduate research," Perri said.

The project is supported by the NSF (award no. 2417553). Computation resources are supported by NSF ACCESS (award no. CDA170003).