This is a dataset that measures LLM capabilities at generating SMILES chemical molecule representations from natural language descriptions.
It was generated by prompting Gemini 2.5 Pro for molecule description and SMILES pairs, and filtering for a) molecules valid according to rdkit and b) reliably regenerated by Gemini and c) removing duplicates using fuzzy matching.
Difficulty is estimated by how reliable Gemini 2.5 Pro is at generating the molecule.
This dataset was… See the full description on the dataset page:
https://huggingface.co/datasets/eth-sri/smiles-eval.
