cs.AI updates on arXiv.org 07月23日 12:03
Perovskite-R1: A Domain-Specialized LLM for Intelligent Discovery of Precursor Additives and Experimental Design
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本文介绍了一种名为Perovskite-R1的大型语言模型,用于钙钛矿太阳能电池的前驱体添加剂的发现和设计。通过系统挖掘和整理科学文献,该模型能有效提升材料稳定性和性能,为钙钛矿光伏研究提供智能化、数据驱动的框架。

arXiv:2507.16307v1 Announce Type: cross Abstract: Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances, challenges such as long-term stability, environmental sustainability, and scalable manufacturing continue to hinder their commercialization. Precursor additive engineering has shown promise in addressing these issues by enhancing both the performance and durability of PSCs. However, the explosive growth of scientific literature and the complex interplay of materials, processes, and device architectures make it increasingly difficult for researchers to efficiently access, organize, and utilize domain knowledge in this rapidly evolving field. To address this gap, we introduce Perovskite-R1, a specialized large language model (LLM) with advanced reasoning capabilities tailored for the discovery and design of PSC precursor additives. By systematically mining and curating 1,232 high-quality scientific publications and integrating a comprehensive library of 33,269 candidate materials, we constructed a domain-specific instruction-tuning dataset using automated question-answer generation and chain-of-thought reasoning. Fine-tuning the QwQ-32B model on this dataset resulted in Perovskite-R1, which can intelligently synthesize literature insights and generate innovative and practical solutions for defect passivation and the selection of precursor additives. Experimental validation of several model-proposed strategies confirms their effectiveness in improving material stability and performance. Our work demonstrates the potential of domain-adapted LLMs in accelerating materials discovery and provides a closed-loop framework for intelligent, data-driven advancements in perovskite photovoltaic research.

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钙钛矿太阳能电池 大型语言模型 材料发现
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