Transfer learning discovery of molecular modulators for perovskite solar cells
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arXiv
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| Main Authors: | , , , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866908623279489024 |
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| author | Yan, Haoming Chen, Xinyu Wang, Yanran Luo, Zhengchao Huang, Weizheng Wang, Hongshuai Chen, Peng Zhang, Yuzhi Sun, Weijie Wang, Jinzhuo Gong, Qihuang Zhu, Rui Zhao, Lichen |
| author_facet | Yan, Haoming Chen, Xinyu Wang, Yanran Luo, Zhengchao Huang, Weizheng Wang, Hongshuai Chen, Peng Zhang, Yuzhi Sun, Weijie Wang, Jinzhuo Gong, Qihuang Zhu, Rui Zhao, Lichen |
| contents | The discovery of effective molecular modulators is essential for advancing perovskite solar cells (PSCs), but the research process is hindered by the vastness of chemical space and the time-consuming and expensive trial-and-error experimental screening. Concurrently, machine learning (ML) offers significant potential for accelerating materials discovery. However, applying ML to PSCs remains a major challenge due to data scarcity and limitations of traditional quantitative structure-property relationship (QSPR) models. Here, we apply a chemical informed transfer learning framework based on pre-trained deep neural networks, which achieves high accuracy in predicting the molecular modulator's effect on the power conversion efficiency (PCE) of PSCs. This framework is established through systematical benchmarking of diverse molecular representations, enabling lowcost and high-throughput virtual screening over 79,043 commercially available molecules. Furthermore, we leverage interpretability techniques to visualize the learned chemical representation and experimentally characterize the resulting modulator-perovskite interactions. The top molecular modulators identified by the framework are subsequently validated experimentally, delivering a remarkably improved champion PCE of 26.91% in PSCs. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_00204 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Transfer learning discovery of molecular modulators for perovskite solar cells Yan, Haoming Chen, Xinyu Wang, Yanran Luo, Zhengchao Huang, Weizheng Wang, Hongshuai Chen, Peng Zhang, Yuzhi Sun, Weijie Wang, Jinzhuo Gong, Qihuang Zhu, Rui Zhao, Lichen Materials Science Machine Learning Applied Physics The discovery of effective molecular modulators is essential for advancing perovskite solar cells (PSCs), but the research process is hindered by the vastness of chemical space and the time-consuming and expensive trial-and-error experimental screening. Concurrently, machine learning (ML) offers significant potential for accelerating materials discovery. However, applying ML to PSCs remains a major challenge due to data scarcity and limitations of traditional quantitative structure-property relationship (QSPR) models. Here, we apply a chemical informed transfer learning framework based on pre-trained deep neural networks, which achieves high accuracy in predicting the molecular modulator's effect on the power conversion efficiency (PCE) of PSCs. This framework is established through systematical benchmarking of diverse molecular representations, enabling lowcost and high-throughput virtual screening over 79,043 commercially available molecules. Furthermore, we leverage interpretability techniques to visualize the learned chemical representation and experimentally characterize the resulting modulator-perovskite interactions. The top molecular modulators identified by the framework are subsequently validated experimentally, delivering a remarkably improved champion PCE of 26.91% in PSCs. |
| title | Transfer learning discovery of molecular modulators for perovskite solar cells |
| topic | Materials Science Machine Learning Applied Physics |
| url | https://arxiv.org/abs/2511.00204 |