Table 1. Number of Reactions Left in Each Dataset after Cleaning^a.

data set name	ORDerly-condition (labeling)	ORDerly-condition (rxn string)	ORDerly-forward	ORDerly-retro	non-USPTO-forward
full data set	1,771,032	1,771,032	1,771,032	1,771,032	94,043
too many reactants	518,369	1,627,929	1,743,179	1,627,929	46,821
too many products	473,437	1,589,977	1,740,254	1,589,977	43,362
too many solvents	446,484	1,385,579	1,689,075	NA	39,114
too many agents	446,484	1,279,207	1,552,671	NA	32,243
no reactants/products	441,859	1,261,701	1,533,571	1,564,525	32,103
dropping duplicates	264,846	753,338	919,077	939,648	29,417
frequency filtering	258,273	691,142	NA	NA	NA

^aA description of each data set can be found in the Methodology section. Note that the actual number of reactions used for training will differ from the data set size shown below due to train/test splits and augmentation. Non-USPTO-retro had a final data set size of 23,334 and was cleaned in the same way as ORDerly-retro.