AI model accurately classifies reaction mechanisms
Machine learning ‘surpasses chemist experts’ in identifying chemical processes
A new artificial intelligence (AI) tool can classify chemical reaction mechanisms using concentration data to make predictions that are 99.6% accurate with realistically noisy data. Igor Larrosa and Jordi Bures from the University of Manchester have made the model freely available to help progress ‘fully automated organic reaction discovery and development’.
‘There is a lot more information within kinetic data than chemists have been able to extract traditionally,’ comments Larrosa. The deep learning model ‘does not just match but surpasses what chemist experts on kinetics would be able to do with previous tools’, he claims.