The task for the LLM was to generate 10 molecules that adhere to the criteria specified in the accompanying prompt descriptions, as given in Table . The model was then instructed to return the SMILES strings of these molecules in a Python list format. To develop these prompts, we utilized a "prompting for prompts" approach, engaging Claude-3 Opus to suggest eight distinct prompts for inducing either minor (fine) or major (coarse) modifications to a given molecule's SMILES representation. Fine prompts were characterized by the phrase "similar molecules", whereas coarse prompts were distinguished by the phrase "completely different molecules."