arXiv:2503.07424cs.LG2025-03

用深度学习精准预测无机催化剂效率,解决多源异构数据难题。

Inorganic Catalyst Efficiency Prediction Based on EAPCR Model: A Deep Learning Solution for Multi-Source Heterogeneous Data

  • 基于嵌入与注意力机制构建特征关联矩阵,融合置换CNN与残差连接。
  • 在光、热、电催化数据集上,MAE、MSE等指标全面优于传统模型。
  • 适合材料科学家和计算化学家用于催化剂设计优化与高效筛选。

无机催化剂的设计与催化效率预测是化学与材料科学中的核心挑战。传统方法依赖机器学习,但难以处理多源异构数据,影响预测精度与泛化能力。为此,本文提出嵌入-注意力-置换卷积-残差(EAPCR)深度学习模型。该模型通过嵌入与注意力机制构建特征关联矩阵,并结合置换卷积结构与残差连接,有效捕捉不同催化条件下的复杂特征交互,实现高效能预测。在二氧化钛光催化、热催化及电催化数据集上的实验表明,EAPCR在多个评估指标(MAE、MSE、R²、RMSE)上均显著优于线性回归、随机森林及传统神经网络(ANN、NNs)等方法。结果证明EAPCR在无机催化效率预测中具有强大潜力,不仅提升预测精度,也为未来大规模催化模型发展奠定基础。

原文摘要 · Abstract (English)

The design of inorganic catalysts and the prediction of their catalytic efficiency are fundamental challenges in chemistry and materials science. Traditional catalyst evaluation methods primarily rely on machine learning techniques; however, these methods often struggle to process multi-source heterogeneous data, limiting both predictive accuracy and generalization. To address these limitations, this study introduces the Embedding-Attention-Permutated CNN-Residual (EAPCR) deep learning model. EAPCR constructs a feature association matrix using embedding and attention mechanisms and enhances predictive performance through permutated CNN architectures and residual connections. This approach enables the model to accurately capture complex feature interactions across various catalytic conditions, leading to precise efficiency predictions. EAPCR serves as a powerful tool for computational researchers while also assisting domain experts in optimizing catalyst design, effectively bridging the gap between data-driven modeling and experimental applications. We evaluate EAPCR on datasets from TiO2 photocatalysis, thermal catalysis, and electrocatalysis, demonstrating its superiority over traditional machine learning methods (e.g., linear regression, random forest) as well as conventional deep learning models (e.g., ANN, NNs). Across multiple evaluation metrics (MAE, MSE, R2, and RMSE), EAPCR consistently outperforms existing approaches. These findings highlight the strong potential of EAPCR in inorganic catalytic efficiency prediction. As a versatile deep learning framework, EAPCR not only improves predictive accuracy but also establishes a solid foundation for future large-scale model development in inorganic catalysis.

催化剂深度学习多源数据效率预测

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