Going beyond SMILES enumeration for data augmentation in generative drug discovery
Helena Brinkmann, Antoine Argante, Hugo ter Steege, Francesca Grisoni · Digital Discovery · 2025
systematic analysis, our results showed the promise of considering additional strategies for SMILES augmentation. Every strategy showed distinct advantages; for example, atom masking is particularly promising to learn desirable physico-chemical properties in very low-data regimes, and deletion to create novel scaffolds. This new repertoire of SMILES augmentation strategies expands the available toolkit to design molecules with bespoke properties in low-data scenarios.