Coder as Editor: Code-driven Interpretable Molecular Editing

Abstract

Molecular design is a central task in drug discovery that requires precise structural reasoning and domain knowledge. While large language models (LLMs) have shown promise in generating high-level editing intentions in natural language, they often struggle to faithfully execute these modifications, particularly when operating on non-intuitive representations like SMILES. We introduce MECo, a framework that bridges reasoning and execution by translating editing actions into executable code. MECo reformulates molecular modification for LLMs as a cascaded framework: generating human-interpretable editing intentions from a molecule and design objective, followed by translating those intentions into executable structural edits via code generation. Our approach achieves over 98% accuracy in reproducing held-out realistic edits derived from chemical reactions and target-specific compound pairs. On downstream benchmarks spanning physicochemical properties and target activities, MECo substantially improves consistency by 38-86 percentage points to 90%+ and achieves higher success rates over SMILES-based baselines while preserving structural similarity. By aligning intention with execution, MECo enables consistent, controllable and interpretable molecular design, laying the foundation for high-fidelity feedback loops and collaborative human-AI workflows in drug discovery.