LEAP: A closed-loop framework for perovskite precursor additive discovery
Authors: Xin-De Wang, Zhi-Rui Chen, Ze-Feng Gao et al.
Summary
arXiv:2605. 20242v1 Announce Type: new Abstract: 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.
Relevance
Read next because LEAP: A closed-loop framework for perovskite precursor additive discovery overlaps with clean result "Language-mismatch LoRA SFT on Qwen2.5-7B leaks the trained completion language into bystander directives the model was never trained on, absent under same-language SFT (LOW confidence)", clean result "The marker is a representational handle, not a behavioural one — sharing it between a villain persona and the assistant transfers no misalignment (HIGH confidence)", experiment "Implement Chen et al. persona-vector extraction recipe and compare to project's centroid-difference recipe". Matching terms: under, rate, compare, control, trained, screen, candidate, lora. Source: arxiv cs.LG (Machine Learning).
Threat model
Potential threat/caveat for clean result "Language-mismatch LoRA SFT on Qwen2.5-7B leaks the trained completion language into bystander directives the model was never trained on, absent under same-language SFT (LOW confidence)": this item discusses benchmark.
Abstract
arXiv:2605.20242v1 Announce Type: new Abstract: 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.