arXiv Machine Learning September 17, 2026 By Pengfei Liu, Shuang Ge, Xiaobo Wang, Xin Liu, Jun Tao, Yan Li, Chao Liu, Ling Chen, Zhixiang Ren

A Multitask Large Reasoning Model for Molecular Science

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The paper introduces a multitask large reasoning model for molecular science that incorporates chemical knowledge via a multispecialist architecture, chain-of-thought supervision, and molecule-informed reinforcement learning. It coordinates prediction and inference specialists across ten molecular tasks—including description, generation, nomenclature translation, property prediction, and reaction prediction—using task-conditioned routing. The model surpasses more than 20 general-purpose and molecular large language models, improving aggregate performance by 50.3% and outperforming leading multitask baselines on most tasks, while maintaining interpretable chemical inference and demonstrating a workflow for CNS candidate generation and retrosynthetic planning.

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