论文标题

仔细分析XRD模式并注意

Careful analysis of XRD patterns with Attention

论文作者

Kano, Koichi, Segi, Takashi, Ozono, Hiroshi

论文摘要

根据注意机制,通过卷积神经网络从测得的X射线衍射光谱中提取了与锂离子可充电电池物理性能相关的重要峰。在深层特征中,选择了阴极活性材料的晶格常数作为细胞电压预测指标,并且活性阳极和阴极材料的晶体学行为揭示了电荷放电状态期间的速率特性。机器学习会自动从实验光谱中选择显着峰。在多任务训练的模型中使用适当的客观变量应用注意机制,可以选择性地可视化有趣的物理属性之间的相关性。随着深度特征自动定义,此方法可以适应各种物理实验的条件。

The important peaks related to the physical properties of a lithium ion rechargeable battery were extracted from the measured X ray diffraction spectrum by a convolutional neural network based on the Attention mechanism. Among the deep features, the lattice constant of the cathodic active material was selected as a cell voltage predictor, and the crystallographic behavior of the active anodic and cathodic materials revealed the rate property during the charge discharge states. The machine learning automatically selected the significant peaks from the experimental spectrum. Applying the Attention mechanism with appropriate objective variables in multi task trained models, one can selectively visualize the correlations between interesting physical properties. As the deep features are automatically defined, this approach can adapt to the conditions of various physical experiments.

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