Evidence-grounded large language models guide perovskite solar cell design and optimization

While retrieval-augmented language models increasingly serve as literature assistants in the physical sciences, existing benchmarks evaluate them primarily on qualitative text overlap or through model-based scoring rather than against verified experimental ground truth. In experimental materials disciplines such as perovskite photovoltaics, however, the most critical inquiries are inherently quantitative and aggregate measurements across dozens or hundreds of papers. Here, we present a quantitative question-answering benchmark where all 755 ground-truth answers are computed directly from 45,441 measured device records (40,889 human-curated records through 2021 and 4,552 records extracted from 2022-2026 literature). Benchmarking six retrieval architectures over 158,274 passages from 25,662 papers using an open 14B model on a single 24 GB GPU, standard passage retrieval tops out at 16-23% accuracy (compared to 1.6-6.5% zero-shot). In contrast, equipping the language model with read-only SQL execution over the structured device table elevates accuracy to 51.5% on historical and 50.8% on prospective literature -- a 33.01.8 percentage-point advantage over hybrid text retrieval. Aggregate queries spanning extrema, distributions, and filtered record counts prove virtually unsolvable via text retrieval alone, demonstrating that systematic table extraction is an operational prerequisite for literature-scale quantitative inquiry.

Efficient discovery of precursor additives is essential for improving the performance of perovskite solar cells, yet the large chemical space makes conventional trial-and-error screening inefficient. We develop LEAP(LLM-driven Exploration via Active Learning for Perovskites), an expert-in-the-loop closed framework that couples a domain-specialized large language model(LLM) with active learning for iterative additive prioritization. The LLM is trained to extract mechanism-relevant knowledge from the perovskite additive literature and to represent candidate molecules through interpretable descriptors, which are further integrated into a Bayesian optimization workflow for uncertainty-aware prioritization under low-data conditions. Benchmark results on unseen literature show that the domain-specialized model outperforms general-purpose models in mechanism-consistent reasoning. Experimental validation in an expert-in-the-loop proof-of-concept study suggests improved additive prioritization across three screening rounds, leading to average device PCEs of 20.13% and 20.87% for the later-round 6-CDQ- and 2-CNA-treated devices, respectively, compared with 19.25% for the control, with a champion PCE of 21.32%. These results provide preliminary evidence that literature-grounded mechanistic descriptors, when coupled with Bayesian optimization and expert feasibility review, can support mechanism-aware additive prioritization in perovskite photovoltaics.

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.