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cs.SE2026
NISPO: Open-source IUPAC name generation tool
Nicholas T. Runcie, Fergus Imrie, Charlotte M. Deane
Systematic International Union of Pure and Applied Chemistry (IUPAC) names are standard for communicating molecular structures in chemical literature, patents, and databases. We in…
cs.LG2026★ 1 cited
Molecular Representations for Large Language Models
Nicholas T. Runcie, Fergus Imrie, Charlotte M. Deane
Large Language Models (LLMs) are increasingly being used to support scientific discovery. In chemistry, tasks such as reaction prediction and structure elucidation require reasonin…