Utilizing generative artificial intelligence, chemists from MIT developed a model that can predict the structures formed when a chemical reaction reaches its point of no return
During a chemical reaction, molecules gain energy until they reach what’s known as the transition state — a point of no return from which the reaction must proceed. This state is so fleeting that it’s nearly impossible to observe it experimentally.
The structures of these transition states can be calculated using techniques based on quantum chemistry, but that process is extremely time-consuming. A team of MIT researchers has now developed an alternative approach, based on DOI: 10.1038/s43588-023-00563-7
The research was funded by the U.S. Office of Naval Research and the National Science Foundation.