Structured text representations like CML and MolJSON outperform SMILES variants on structural tasks while IUPAC dominates semantic tasks such as molecule retrieval across all tested LLMs.
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Rethinking Molecular Text Representations for LLMs: An Empirical Study
Structured text representations like CML and MolJSON outperform SMILES variants on structural tasks while IUPAC dominates semantic tasks such as molecule retrieval across all tested LLMs.