Molecular Representations for Large Language Models

ArXi:2605.01822v1 Announce Type: new Large Language Models (LLMs) are increasingly being used to scientific discovery. In chemistry, tasks such as reaction prediction and structure elucidation require reasoning about the structures of molecules. As such, LLM-based systems for chemistry must interact reliably with molecular structures. Most previous studies of LLMs in chemistry have used SMILES strings or IUPAC names as molecular representations; however, the suitability of these formats has not been systematically assessed. In this work, we.