用多智能体系统加速钙钛矿材料发现,实现全流程自动优化。
PeroMAS: A Multi-agent System of Perovskite Material Discovery
- 构建专用工具模块,通过智能体协作完成从文献到合成的全链条任务。
- 在真实实验中验证新发现材料性能,效率显著优于单一大模型或传统方法。
- 适合材料研发、人工智能辅助科研领域研究人员参考。
作为第三代光伏革命的先驱,钙钛矿太阳能电池(PSCs)以其优异的光电性能和低成本潜力著称。其研发过程复杂,涉及文献检索、数据整合、实验设计与合成等闭环流程。然而,现有AI钙钛矿研究多聚焦于独立模型,如材料设计、工艺优化和性质预测,缺乏在全流程中传递物理约束的能力,难以实现端到端优化。本文提出一种用于钙钛矿材料发现的多智能体系统PeroMAS。首先将一系列钙钛矿专用工具封装为模型上下文协议(MCPs),通过规划与调用这些工具,PeroMAS可在多目标约束下完成从文献检索、数据提取到性质预测与机理分析的全过程。此外,我们联合钙钛矿专家构建评估基准以测试该系统。结果表明,相比单一大语言模型或传统搜索策略,PeroMAS显著提升发现效率,成功识别出满足多目标约束的候选材料。值得注意的是,我们通过真实合成实验验证了PeroMAS在物理世界中的有效性。
原文摘要 · Abstract (English)
As a pioneer of the third-generation photovoltaic revolution, Perovskite Solar Cells (PSCs) are renowned for their superior optoelectronic performance and cost potential. The development process of PSCs is precise and complex, involving a series of closed-loop workflows such as literature retrieval, data integration, experimental design, and synthesis. However, existing AI perovskite approaches focus predominantly on discrete models, including material design, process optimization,and property prediction. These models fail to propagate physical constraints across the workflow, hindering end-to-end optimization. In this paper, we propose a multi-agent system for perovskite material discovery, named PeroMAS. We first encapsulated a series of perovskite-specific tools into Model Context Protocols (MCPs). By planning and invoking these tools, PeroMAS can design perovskite materials under multi-objective constraints, covering the entire process from literature retrieval and data extraction to property prediction and mechanism analysis. Furthermore, we construct an evaluation benchmark by perovskite human experts to assess this multi-agent system. Results demonstrate that, compared to single Large Language Model (LLM) or traditional search strategies, our system significantly enhances discovery efficiency. It successfully identified candidate materials satisfying multi-objective constraints. Notably, we verify PeroMAS's effectiveness in the physical world through real synthesis experiments.
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