Table 4. Left: The Catalyst Structures That Were Part of the Initial Sample of Reactions Used for the Initial Training of the Model in the ML Search Procedure Include the Starting 20 kcal mol^–1 Catalyst and One of the Initially Selected Reactions That Did Not Have an Accurate Barrier Available. Right: The Catalyst Structures That Were Selected by the ML Search Algorithm, Where Descending the Column Gives the Order of Selection^a.

^aN/A refers to reactions which were sampled but did not have accurate barriers available from the data set.