arxivcs.LG2026-07-02
Probing Chemical Language Models: Effects of Pre-training and Fine-tuning
Anna Karnysheva, Dietrich Klakow, Ji-Ung Lee
Chemical language models (CLMs) are trained with linearized representations such as SMILES, yet it remains unclear which chemically meaningful substructures they encode. To foster a better understanding of CLMs, we conduct a systematic study and probe for 78 molecular substructur…