PeroMAS: A Multi-agent System of Perovskite Material Discovery

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.

A Pilot Empirical Study on When and How to Use Knowledge Graphs as Retrieval Augmented Generation

The integration of Knowledge Graphs (KGs) into the Retrieval Augmented Generation (RAG) framework has attracted significant interest, with early studies showing promise in mitigating hallucinations and improving model accuracy. However, a systematic understanding and comparative analysis of the rapidly emerging KG-RAG methods are still lacking. This paper seeks to lay the foundation for systematically answering the question of when and how to use KG-RAG by analyzing their performance in various application scenarios associated with different technical configurations. After outlining the mind map using KG-RAG framework and summarizing its popular pipeline, we conduct a pilot empirical study of KG-RAG works to reimplement and evaluate 6 KG-RAG methods across 7 datasets in diverse scenarios, analyzing the impact of 9 KG-RAG configurations in combination with 17 LLMs. Our results underscore the critical role of appropriate application conditions and optimal configurations of KG-RAG components.