Fig. 1. Overview of the free energy profiles of the catalysts in the original (DFT data) and out-of-sample (machine-learned data) data sets. The horizontal colored bars represent the average value (relative to I2) for each catalytic cycle intermediate over both data sets while the vertical colored bars show 2σ values (i.e., ∼97% of catalysts fall within this range of relative free energies). The insets show the distribution of values for each intermediate (I3–I7). Note that both I2 (0.0 kcal mol⁻¹) and the product (−30.74 kcal mol⁻¹) have fixed numeric values, as these points represent the reactants and products of the catalytic process that are governed by the energy associated with eqn (1).