arXiv:2512.01507cs.AIcs.LG2025-12被引 2

用大模型提取有机合成策略并转为可验证代码,实现按策略检索反应路径。

SynthStrategy: Extracting and Formalizing Latent Strategic Insights from LLMs in Organic Chemistry

  • 将合成策略转化为可执行的Python函数,实现规则形式化
  • 在基准测试中达成75%的Top-3检索准确率
  • 适合需要策略级优化的药物研发与合成路线设计者

现代计算机辅助合成规划(CASP)系统虽能生成化学上有效的反应步骤,但在融入汇合式构建、保护基最小化和最优环形成序列等战略考量方面仍存在困难。本文提出一种方法,利用大语言模型将合成知识提炼为代码。系统分析合成路线,将战略原则转化为代表多种战略与战术规则的Python函数,如功能团转化策略和环构建策略。通过将知识形式化为可验证代码,而非简单启发式规则,我们创建了可测试、可解释的合成策略表示。我们发布了完整代码库及USPTO-ST数据集——带有战略标签注释的合成路线数据集。该框架为CASP带来新能力:基于自然语言的路线检索,在基准测试中达到75%的Top-3准确率。我们进一步通过时间趋势分析和化学直觉的路线聚类验证了该库的有效性,其划分粒度优于以往方法。本工作弥合了合成规划中的战术与战略鸿沟,使路线可按战略标准进行指定、搜索与评估,而不仅依赖结构相似性。

原文摘要 · Abstract (English)

Modern computer-assisted synthesis planning (CASP) systems show promises at generating chemically valid reaction steps but struggle to incorporate strategic considerations such as convergent assembly, protecting group minimization, and optimal ring-forming sequences. We introduce a methodology that leverages Large Language Models to distill synthetic knowledge into code. Our system analyzes synthesis routes and translates strategic principles into Python functions representing diverse strategic and tactical rules, such as strategic functional group interconversions and ring construction strategies. By formalizing this knowledge as verifiable code rather than simple heuristics, we create testable, interpretable representations of synthetic strategy. We release the complete codebase and the USPTO-ST dataset -- synthesis routes annotated with strategic tags. This framework unlocks a novel capability for CASP: natural language-based route retrieval, achieving 75\% Top-3 accuracy on our benchmark. We further validate our library through temporal analysis of historical trends and chemically intuitive route clustering that offers more granular partitioning than common previous methods. This work bridges the tactical-strategic divide in CASP, enabling specification, search, and evaluation of routes by strategic criteria rather than structure alone.

合成规划大模型应用策略挖掘

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