小模型通过智能代理实现高效化学设计,兼顾隐私与成本。
Agentic reinforcement learning empowers next-generation chemical language models for molecular design and synthesis
- 用智能体强化学习让小模型调用外部工具,不靠记忆海量数据
- 在分子分析、优化和合成路径预测上超越云端大模型
- 适合关注隐私保护和本地部署的药物研发团队
语言模型正在革新生物化学领域,助力药物设计与化学合成。然而现有方法在小型模型易幻觉、知识有限,与大型云模型存在隐私风险和高推理成本之间难以平衡。为此,我们提出ChemCRAFT框架,利用智能体强化学习将化学推理与知识存储解耦。模型不再需要记忆大量化学数据,而是通过与沙盒环境交互精准检索信息。这种知识外化使本地部署的小模型在极低推理成本下达到卓越性能。为支持小模型调用智能体,我们构建了智能体轨迹生成流水线与全面的化学智能体沙盒,并基于交互数据创建了首个大规模化学工具轨迹数据集ChemToolDataset。同时提出SMILES-GRPO,构建密集化学奖励函数,提升模型调用化学工具的能力。多维度评估显示,ChemCRAFT在分子结构分析、分子优化和合成路径预测方面优于当前云端大模型,证明科学推理并非仅依赖模型规模,而是可学习的工具调度策略。该工作建立了低成本、隐私友好的人工智能辅助化学新范式,推动本地化智能体加速分子发现。代码已开源:https://github.com/HowardLi1984/ChemCraft。
原文摘要 · Abstract (English)
Language models are revolutionizing the biochemistry domain, assisting scientists in drug design and chemical synthesis with high efficiency. Yet current approaches struggle between small language models prone to hallucination and limited knowledge retention, and large cloud-based language models plagued by privacy risks and high inference costs. To bridge this gap, we introduce ChemCRAFT, a novel framework leveraging agentic reinforcement learning to decouple chemical reasoning from knowledge storage. Instead of forcing the model to memorize vast chemical data, our approach empowers the language model to interact with a sandbox for precise information retrieval. This externalization of knowledge allows a locally deployable small model to achieve superior performance with minimal inference costs. To enable small language models for agent-calling ability, we build an agentic trajectory construction pipeline and a comprehensive chemical-agent sandbox. Based on sandbox interactions, we constructed ChemToolDataset, the first large-scale chemical tool trajectory dataset. Simultaneously, we propose SMILES-GRPO to build a dense chemical reward function, promoting the model's ability to call chemical agents. Evaluations across diverse aspects of drug design show that ChemCRAFT outperforms current cloud-based LLMs in molecular structure analysis, molecular optimization, and synthesis pathway prediction, demonstrating that scientific reasoning is not solely an emergent ability of model scale, but a learnable policy of tool orchestration. This work establishes a cost-effective and privacy-preserving paradigm for AI-aided chemistry, opening new avenues for accelerating molecular discovery with locally deployable agents. Code available at https://github.com/HowardLi1984/ChemCraft.
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