Rxn Rover software helps small chem labs easily access AI for reaction optimization

A team of experts at the U.S. Department of Energy’s Ames Laboratory has released a new open-source software program called Rxn Rover. It is designed to help chemistry researchers easily and affordably tap into the capabilities of artificial intelligence (AI) to automate chemical reaction optimization and discovery, speeding the discovery and deployment of new technologies.

Process automation is not new, and chemical industries have made big leaps in the last decade using machineRxn Rover Logo learning to aid the discovery and optimization of new chemical reactions and compounds, particularly in the pharmaceutical industry. But the software and hardware systems used to accomplish these tasks are often extremely specialized, expensive, and frequently out of reach for many academic research groups and small R&D labs.

“People know that AI is the future, but there is a big gap between that and figuring out how to execute it in fundamental and even applied research,” said Long Qi, a scientist in the Division of Chemical and Biological Sciences at Ames Lab. “We developed Rxn Rover to attempt to bridge that gap, by providing an inexpensive, open-source, highly adaptable way to discover and optimize chemical reactions.”

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