A validation set containing 287 Bemis-Murcko scaffolds was held out. 5. SMILES Randomization: Data augmentation for the training and validation sets was performed via SMILES randomization. At each training epoch, the model is provided with datasets comprised of the same sliced tuples (linker, warheads pair, full molecule) but with a different SMILES representation. The purpose was to improve chemical space generalizability of the generative model as shown by Arús-Pous et al. For full details of the data preparation, see the Supporting Information.