A Multi-task Large Reasoning Model for Molecular Science

Abstract

Artificial intelligence in molecular science must move beyond pattern recognition toward chemically valid and interpretable reasoning. We present a task-adaptive large reasoning model that integrates chemical knowledge through a synergistic multispecialist architecture, chain-of-thought supervision, and molecule-informed reinforcement learning. Task-conditioned routing coordinates prediction and inference specialists across 10 molecular tasks spanning molecular description and generation, nomenclature translation, property prediction, and reaction prediction. The model outperforms more than 20 general-purpose and molecular large language models, improves aggregate performance over the base model by 50.3%, and surpasses the leading molecular multitask baseline on most tasks. Analyses of specialist representations and reasoning pathways reveal task-specific adaptation while retaining interpretable chemical inference. A case study further demonstrates an integrated workflow for central nervous system candidate generation, property screening, molecular interpretation, and retrosynthetic planning. These results demonstrate a versatile multitask framework for knowledge-guided molecular reasoning and design, with the potential to serve as a core task engine for future molecular science agents.