Fig. 3. t-Distributed stochastic neighbor embedding (t-SNE) maps that depict overall similarity of the relative energies of the five catalytic cycle intermediates (I3–I7) for the set of 2001 catalysts (1510 from the initial set obtained from DFT computations and 491 from out-of-sample set obtained from machine-learning predictions) colored by (a) the potential determining step and (b) type of metal atom. Similar maps using the reaction energies of each step can be found in the ESI, Fig. S1.†.