Abstract: A system and method for determining a dopant package for catalysis, wherein the dopant package comprises one or more dopants, each dopant having a dopant amount. The method comprises using a generative model to generate a candidate dopant compound and using a predictive machine learning model to predict performance values associated with a plurality of input dopant packages, wherein at least one of the plurality of input dopant packages includes the candidate dopant compound. A dopant package for catalysis is determined by performing a search based on the predicted performance values.