arXiv:2509.16543cs.CL2025-09被引 3

用合成指令提升大模型化学智能,更准更可控。

ChemOrch: Empowering LLMs with Chemical Intelligence via Synthetic Instructions

  • 两阶段生成:控任务、工具引导写答案
  • 生成数据多样性高,符合化学规则约束
  • 适合想提升模型化学能力的研究者

由于高质量领域指令数据稀缺,且现有合成数据生成流程与化学信息的层级性和规则性不匹配,提升大语言模型(LLMs)的化学智能仍面临挑战。为此,我们提出ChemOrch框架,通过两阶段过程合成化学相关的指令-响应对:任务控制的指令生成与工具感知的响应构建。该框架可实现任务多样性和难度的可控性,并通过工具规划、蒸馏及基于工具的自修复机制确保响应精度。实验评估表明:1)生成指令数据质量高,具备优异多样性并强契合化学约束;2)生成的评测任务能更有效暴露LLM在化学任务中的弱点;3)使用生成数据微调后,LLM的化学能力显著提升。本工作为实现可扩展、可验证的化学智能迈出了关键一步。

原文摘要 · Abstract (English)

Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the misalignment of existing synthetic data generation pipelines with the inherently hierarchical and rule-governed structure of chemical information. To address this, we propose ChemOrch, a framework that synthesizes chemically grounded instruction-response pairs through a two-stage process: task-controlled instruction generation and tool-aware response construction. ChemOrch enables controllable diversity and levels of difficulty for the generated tasks, and ensures response precision through tool planning and distillation, and tool-based self-repair mechanisms. The effectiveness of ChemOrch is evaluated based on: 1) the high quality of generated instruction data, demonstrating superior diversity and strong alignment with chemical constraints; 2) the reliable generation of evaluation tasks that more effectively reveal LLM weaknesses in chemistry; and 3) the significant improvement of LLM chemistry capabilities when the generated instruction data are used for fine-tuning. Our work thus represents a critical step toward scalable and verifiable chemical intelligence in LLMs.

化学智能指令生成大模型

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