Fig. 4
From: Domain adaptation of a SMILES chemical transformer to SELFIES with limited computational resources
t-SNE clustering of selected functional groups in (top) ChemBERTa-zinc-base-v1-based embeddings versus (bottom) SELFIES-adapted embeddings. Points represent final-layer mean-pooled vectors for diverse small molecules (e.g., alkanes, aromatics, and thiols). More distinct grouping is visible in the SELFIES embeddings, suggesting bracket expansions help clarify substructural features.
