Perovskite-R1: a domain-specialized large language model for intelligent discovery of precursor additives and experimental design

TL;DR

Perovskite-R1 is a specialized large language model designed to accelerate the discovery of precursor additives and optimize experimental design in perovskite solar cell research, leveraging extensive literature mining and domain-specific fine-tuning.

Contribution

We developed Perovskite-R1, a domain-specific LLM trained on over 1,200 publications and 33,000 candidate materials, enabling intelligent literature synthesis and innovative solution generation for PSCs.

Findings

Model-proposed strategies improved material stability and performance.

Perovskite-R1 effectively synthesizes literature insights and suggests practical solutions.

Experimental validation confirmed the effectiveness of model recommendations.

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.