用强化学习让大模型与专业模型协作,让逆合成预测可解释。
Retro-Expert: Collaborative Reasoning for Interpretable Retrosynthesis
- 大模型与专业模型通过强化学习协作推理
- 在多个指标上超越单一模型,且生成化学逻辑解释
- 适合需要可信决策过程的药物研发人员
逆合成预测旨在根据目标分子推断反应物,是化学合成中的基础任务。现有方法依赖静态模式匹配,难以实现有效的逻辑决策,导致过程不可解释。本文提出Retro-Expert框架,通过纯强化学习融合大语言模型与专用模型的优势,实现可解释的协同推理。该框架包含三个组件:(1) 专用模型提供化学知识,并提炼至高质量化学决策空间;(2) 基于大模型的批判性推理生成具有可解释推理路径的预测;(3) 知识引导的策略优化改进可解释决策策略。实验表明,Retro-Expert在多个指标上优于基于大模型和专用模型的方法,同时生成化学逻辑支持的解释,提升化学家实践中的信任度。源代码已公开于https://github.com/MagixRab-ll/Retro-Expert。
原文摘要 · Abstract (English)
Retrosynthesis prediction aims to infer the reactant molecules based on a given product molecule, which is a fundamental task in chemical synthesis. However, existing methods rely on a static pattern-matching paradigm, which limits their ability to perform effective logical decision-making from chemical data, leading to a black-box process. We propose Retro-Expert, an interpretable retrosynthesis framework that performs collaborative reasoning by combining the complementary strengths of Large Language Models and specialized models via pure reinforcement learning. It outputs natural language explanations grounded in chemical logic through three components: (1) specialized models provide chemical knowledge that is distilled into a high-quality chemical decision space, (2) LLM-driven critical reasoning to generate predictions with an interpretable reasoning path, and (3) knowledge-grounded policy optimization refines the interpretable decision policy. Experiments show that Retro-Expert surpasses both LLM-based and specialized models across different metrics, while generating chemically grounded explanations that enhance chemists' trust in practice. The source code for this paper is available at https://github.com/MagixRab-ll/Retro-Expert.
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