Large language models offer a promising foundation for chemical reasoning, bringing together chemical knowledge and multistep problem solving. Chemical intuition can provide an initial sense of plausi...
arXiv:2602. 07075v5 Announce Type: replace-cross Abstract: Current chemical large language models (LLMs) predominantly rely on explicit Chain-of-Thought (CoT) to solve complex reasoning problems.
By Xinwu Ye, Yicheng Mao, Yuxuan Liao, Jia Zhang, Yimeng Liu, Li Hao, Fang Wu, Zhiwei Li, Zehong Wang, Zhiyuan Liu, Zhenfei Yin, Li Yuan, Philip Torr, Huan Sun, xiangxiang Zeng, Mengdi Wang, Le Cong, Shenghua Gao, Xiangru Tang
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.
By Pengfei Liu, Shuang Ge, Xiaobo Wang, Xin Liu, Jun Tao, Yan Li, Chao Liu, Ling Chen, Zhixiang Ren
arXiv:2508. 10967v3 Announce Type: replace-cross Abstract: Retrosynthesis prediction aims to infer the reactant molecules based on a given product molecule, which is a fundamental task in chemical synthesis.
By Xinyi Li, Sai Wang, Yutian Lin, Yu Wu
Local chemical perception and property reasoning are both essential for understanding how molecular structure determines properties. Current LLM-based chemical reasoning methods either receive SMILES/molecular images together with descriptions of local motifs, or reason directly from molecular images.
arXiv:2607. 21941v1 Announce Type: new Abstract: Chemists and materials scientists increasingly use machine learning models, such as graph neural networks (GNNs), to predict properties of molecules and the outcomes of their reactions.
By Shiyi Liu, Jiaqing Chen, Nicholas Hadler, Rostyslav Hnatyshyn, Michael W. Mahoney, Talita Perciano, John F. Hartwig, Gunther H. Weber, Ross Maciejewski