A qustion on the molecular property prediction regression task

[wklix]

I have noticed a significant disparity between the predicted values and the labels when using Unimol tools for predicting molecular properties, especially when the molecular property values are either large or small. I kindly ask for your advice on how to address this issue or if you have any suggestions to offer. Thank you.

[Naplessss]

Hi wklix,
If your target values are either large or small, with high skew or kurt values, I think some target normalization should be helpful. unimol tools use a simple auto normalize strategy, with skew threshold and boxcox normalization.

Uni-Mol/unimol_tools/unimol_tools/data/datascaler.py

Line 71 in 00f67e4

elif self.ss_method == 'auto':

Maybe you can try different normalize methods or loss function. such as log1p and ghm loss.