UNIVERSITY OF RICHMOND — Chemistry professor Carol Parish is partnering with colleagues at Virginia Commonwealth University and the University of Florida for a nearly $1 million National Science Foundation-funded project using machine learning, design thinking, and data analytics to develop a central portal for the molecular sciences.

Using data algorithms similar to companies like Amazon or Google, the team plans to build an open network that will allow users to easily access molecular sciences data pulled from a range of sources, including academia, industry, and government.

The project is one of the first in the U.S. to be selected as part of a new NSF-pilot project called the Convergence Accelerator.

There is currently no shared network where molecular scientists and engineers can harness machine learning and data science tools to build models to support their needs. Scientists can depict what elements make up a molecule, how the atoms are arranged, and the molecule’s properties, but there is no standard way to represent or predict molecular performance. This team will create a new system that combines line drawing, geometry, and quantum chemical calculations into a single, machine-learnable format to represent molecules.

Carol Parish Headshot“The ability to compute molecular properties using computational techniques, and to dovetail that data with experimental measurements, will generate databases that will produce the most comprehensive results in the molecular sciences,” Parish said.

“There are many laboratories around the world working in this space, but there are few organizational structures available that encourage open sharing of this data for the benefit of the common good,” Parish added. “We seek to collaborate with others to provide this repository where scientists can deposit their molecular-level experimental and computational data in exchange for user-friendly tools to help manage and query the data.”

“We want to essentially make the Alexa of chemistry,” said Adam Luxon, a 2016 graduate of the University of Richmond and Ph.D. student in the VCU Department of Chemical and Life Science Engineering who has been involved from the beginning.

D. Tyler McQuade, a professor in the VCU College of Engineering, is serving as principal investigator of the multi-university project. Co-principal investigators include Parish, James K. Ferri, professor in the VCU Department of Chemical and Life Science Engineering, and Adrian E. Roitberg, professor in the Department of Chemistry at the University of Florida. The team will collaborate with molecular scientists from the NSF-funded Molecular Sciences Institute. Two companies — Two Six Labs, based in Arlington, Virginia, and Fathom Information Design, based in Boston — are also involved.

Parish, who has taught at UR since 2005, is the Floyd D. and Elisabeth S. Gottwald Chair in the Department of Chemistry and Associate Provost for Academic Integration. She was awarded the American Chemical Society 2019 Award for Research at an Undergraduate Institution, the highest honor for a chemist at an undergraduate institution.

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Grant At-a-Glance

This project is one of the first in the U.S. to be selected for $994,433 in funding as part of a new pilot project of the National Science Foundation called the Convergence Accelerator. The collaborators will pitch their prototype in March 2020 in a bid for additional funding of up to $5 million over five years.

Floyd D. and Elisabeth S. Gottwald Professor of Chemistry and Associate Provost for Academic Integration
Computational and Theoretical Physical Chemistry