The Development of Descriptors for Solids: Teaching “Catalytic Intuition” to a Computer

Virtual screening: Based on parameters which do not have to be measured, sets of attributes for solids are derived and used to predict whether a catalyst falls into one of five performance classes in propene oxidation, with a predictive power substantially exceeding the statistically expected values (see table (a confusion matrix): prediction rate indicates the correct assignment by the new method, ratio indicates the statistical expectation value).