As shown in Scheme 1B, our second benchmark is the optimisation of a Pd-catalysed C-N cross coupling reaction. The aim is to select the best of three catalysts (t-BuXPhos, t-BuBrettPhos, AlPhos) and four organic bases (TEA, TMG, BTMG, and DBU) for the reaction as well as the residence time (1-30 minutes), temperature (30-100 • C) and base equivalents (1.0-2.5). Since it is difficult to find fundamental kinetic models that span across multiple catalysts and reagents, we build a predictive model on data from 96 reactions published by Baumgartner et al. As shown in Figure , the trend of the data is captured by the model, and the cross-validation results show that the model predicts yield on unseen reaction conditions with approximately 8% mean absolute error. We use the trained model as a virtual experiment that the optimisation strategies consult for yield at given conditions. In addition to optimising yield, we also minimise cost of the reagents, so this becomes a multi-objective optimisation.