The models are then retrained, and this workflow is repeated until the global optimum reaction yield was identified. We chose to use feature set 14 (unless stated otherwise), for all experiments due to the highest information content. To allow for an easy and fair performance comparison, the initialization was kept the same across all surrogate models. All learning curves shown within this section represent averaged learning trajectories from 10 individual experiments -for insights into standard deviation of those 10 single experiments please refer to SI.