Several generic approaches yield results:- 1. You take a lot of empirical observations of known reactions, build a predictive model, then apply it to contexts

Several generic approaches yield results:- 1. You take a lot of empirical observations of known reactions, build a predictive model, then apply it to contexts you don't have empirical observations of. 2. You program in the low level rules of chemistry (e.g. quantum mechanics), and see how the scenario plays out at a higher level (molecular reactions). I think in their work they are more number 1. A predictive model of proteins without having the simulate the (exceedingly expensive) low level details of QM