2025
AgentDrug: Utilizing Large Language Models in an Agentic Workflow for Zero-Shot Molecular Editing
EMNLP 2025
Molecular editing—modifying a given molecule to improve desired properties—is a fundamental task in drug discovery. While LLMs hold the potential to solve this task using natural language to drive the editing, straightforward prompting achieves limited accuracy. In this work, we propose AgentDrug, a