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使用Grad-CAM神经网络可视化技术,对微调的Unimol模型预测HOMO能级进行可视化分析,请问这一想法是否合理 #308

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jianing1997 opened this issue Dec 30, 2024 · 1 comment

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@jianing1997
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(1)Grad-CAM,即梯度加权类激活映射 (Gradient-weighted Class Activation Mapping),是一种用于解释卷积神经网络决策的方法。它通过可视化模型对于给定输入的关注区域来提供洞察。关键思想是将输出类别的梯度(相对于特定卷积层的输出)与该层的输出相乘,然后取平均,得到一个"粗糙"的热力图。这个热力图可以被放大并叠加到原始图像上,以显示模型在分类时最关注的区域(如图1所示)。
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(2)我将这一可视化方法用于微调的Unimol模型(预测分子的HOMO能级),得到图2。
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(3)但我疑惑的点在于,Grad-CAM技术它通常是用于CNN模型的图像分类模型,是否可以用于回归模型的可解释性分析呢?因此,想向老师和大家请教一下

@jianing1997
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Image
这是colorbar

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