AI predicts transition states with exceptional precision

A new AI model, React-OT, could revolutionise computational chemistry by predicting transition states with remarkable accuracy, all while completing the task in under a second and using far less computational power than conventional methods.

‘Think of a chemical reaction as hiking across a landscape of mountains and valleys,’ explains corresponding author Yuanqi Du of Cornell University. ‘The transition state is a saddle point – the lowest point along a high mountain ridge that connects two valleys. Finding it is hard because it’s a very unstable spot: take even a small step in one direction and you’ll fall down into one valley.’