用智能体框架融合多个化学反应预测工具,提升准确性。
ARMOR: An Agentic Framework for Reaction Feasibility Prediction via Adaptive Utility-aware Multi-tool Reasoning

- 构建多工具智能体系统,动态评估并优先使用最优工具
- 在冲突预测场景下准确率显著提升,优于单一工具和简单集成方法
- 适合需要高可靠化学反应预测的研究者使用
反应可行性预测是计算化学中的基础问题,近年来得益于人工智能尤其是大语言模型的发展,已有多种工具被提出。然而,不同工具在各类反应上的表现差异显著,单一工具难以在所有情况下保持稳定性能。如何有效整合多个工具以获得更准确的预测成为关键挑战。为此,我们提出ARMOR——一个代理式框架,显式建模工具特异性效用,自适应地优先选择工具,并通过记忆增强推理解决潜在工具冲突,最终输出每条反应的预测结果。不同于依赖简单聚合或启发式分配的传统方法,ARMOR将工具组织成层级结构,优先调用表现最佳的工具,在必要时延后其他工具;通过工具特异性模式刻画其优势,并利用记忆增强推理化解冲突。在公开数据集上的大量实验表明,ARMOR持续优于强基线方法,包括单工具方法以及各类工具聚合与选择策略。进一步分析显示,其提升在工具预测冲突的反应中尤为显著,验证了其有效整合多工具互补优势的能力。代码已公开于https://anonymous.4open.science/r/ARMOR-E13F。
原文摘要 · Abstract (English)
Reaction feasibility prediction, as a fundamental problem in computational chemistry, has benefited from diverse tools enabled by recent advances in artificial intelligence, particularly large language models. However, the performance of individual tools varies substantially across reactions, making it difficult for any single tool to consistently perform well across all cases. This raises a critical challenge: how to effectively leverage multiple tools to obtain more accurate feasibility predictions. To address this, we propose ARMOR, an agentic framework that explicitly models tool-specific utilities, adaptively prioritizes tools, and further resolves the potential tool conflicts to produce the final prediction for each reaction. Unlike existing approaches that rely on simple aggregation or heuristic assignment over various tools, ARMOR organizes tools into a hierarchy that prioritizes top-performing tools and defers others when needed, characterizes their strengths through tool-specific patterns, and resolves conflicts via memoryaugmented reasoning. Extensive experiments on a public dataset demonstrate that ARMOR consistently outperforms strong baselines, including single-tool methods as well as various tool aggregation and tool selection approaches. Further analysis shows that the improvements are particularly significant on reactions with conflicting tool predictions, highlighting the effectiveness of ARMOR in leveraging the complementary strengths of multiple tools. The code is available via https://anonymous.4open.science/r/ARMOR-E13F.
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