SMILES Pair Encoding

A Data-Driven Substructure Tokenization Algorithm for Deep Learning. SMILES Pair Encoding (ChemRxiv) first learns a vocabulary of high frequency SMILES substrings from a large chemical dataset (e.g., ChEMBL) and then tokenizes SMILES based on the learned vocabulary for deep learning models. SMILES Pair Encoding is inspired by byte-pair-encoding (BPE).