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无法使用scaffold数据划分方式 #192

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wklix opened this issue Dec 11, 2023 · 1 comment
Open

无法使用scaffold数据划分方式 #192

wklix opened this issue Dec 11, 2023 · 1 comment

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@wklix
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wklix commented Dec 11, 2023

我在使用Unimol tools,我将split定义为scaffold,但是我发现结果和random数据划分方式结果一样,请问是我这种直接更改方式不正确吗?
clf = MolTrain(task='regression',
data_type='molecule',
epochs=200,
learning_rate=0.00005,
batch_size=4,
early_stopping=5,
split='scaffold',
save_path='./scaffold‘,
remove_hs=True,
)

@Naplessss
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hi, you can pull the newest code and reinstall unimol_tools.

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