For each precursor (including both BB1 and BB2), the precursor skeleton and the reactive end functional groups were further separated. 117 di-topic precursor skeletons (BB2 skeletons) and 51 tri-topic precursor skeletons (BB1 skeletons) were included in the original dataset (see Table ). Several reaction regimes for constructing POCs were introduced in the dataset, including imine or amide condensation, and alkyne or alkene metathesis. Each reaction occupies the same proportion in the original dataset. To preserve the description of the assembled POC, the reactive end groups were removed from the skeleton SMILES representations and the resulting reaction type is obtained and appended to the end of the disassembled cage representation. The cage precursors stored in the dataset were represented by SMILES. The schematic representation of cage disassembly is shown in Figure .