The "[sos]" and "[eos]" tokens were added to the beginning and end of all SMILES strings. SMILES strings were padded to the maximum length by the "[pad]" token. The reaction type depicts the information of the supramolecular reaction responsible for the formation of cages, referencing reactive end functional groups in both precursors BB1 and BB2. As only 51 BB1 skeletons and 6 reactions appeared in the original and augmented dataset (shown in Tables and), the BB1 skeleton and reaction type are represented as categorical data and transformed into ordinal encodings.