融合几何与文本信息,提升钙钛矿太阳能电池效率预测精度。
Solar-GECO: Perovskite Solar Cell Property Prediction with Geometric-Aware Co-Attention
- 用几何图神经网络捕捉钙钛矿晶体结构,结合文本嵌入处理传输层化学信息。
- 通过共注意力机制建模层内依赖与层间交互,预测效率并给出置信度。
- 相比基线模型,误差降低1.3%,适合材料设计与器件优化研究者。
钙钛矿太阳能电池是下一代光伏技术的有力候选者,但其多尺度性能由各层复杂相互作用决定,导致材料与器件架构组合空间庞大,传统实验筛选耗时且成本高。现有机器学习方法或仅关注单一材料属性,或忽略钙钛矿晶体的几何信息。为此,本文提出几何感知共注意力模型Solar-GECO,将直接编码钙钛矿吸光层原子结构的几何图神经网络(GNN)与处理传输层等组件化学化合物文本字符串的语言模型嵌入相结合。模型引入共注意力模块以捕捉层内依赖和层间交互,并采用概率回归头同时预测功率转换效率(PCE)及其不确定性。Solar-GECO达到当前最优性能,相较之前最优模型语义图神经网络(semantic GNN),PCE预测的平均绝对误差(MAE)从3.066降至2.936。结果表明,融合几何与文本信息能更准确地预测钙钛矿太阳能电池性能。
原文摘要 · Abstract (English)
Perovskite solar cells are promising candidates for next-generation photovoltaics. However, their performance as multi-scale devices is determined by complex interactions between their constituent layers. This creates a vast combinatorial space of possible materials and device architectures, making the conventional experimental-based screening process slow and expensive. Machine learning models try to address this problem, but they only focus on individual material properties or neglect the important geometric information of the perovskite crystal. To address this problem, we propose to predict perovskite solar cell power conversion efficiency with a geometric-aware co-attention (Solar-GECO) model. Solar-GECO combines a geometric graph neural network (GNN) - that directly encodes the atomic structure of the perovskite absorber - with language model embeddings that process the textual strings representing the chemical compounds of the transport layers and other device components. Solar-GECO also integrates a co-attention module to capture intra-layer dependencies and inter-layer interactions, while a probabilistic regression head predicts both power conversion efficiency (PCE) and its associated uncertainty. Solar-GECO achieves state-of-the-art performance, significantly outperforming several baselines, reducing the mean absolute error (MAE) for PCE prediction from 3.066 to 2.936 compared to semantic GNN (the previous state-of-the-art model). Solar-GECO demonstrates that integrating geometric and textual information provides a more powerful and accurate framework for PCE prediction.
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