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lihan97 / KPGT

codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
Apache License 2.0
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what's the purpose of "Class" column in the bace.csv file? #11

Closed LushengLi9909 closed 3 months ago

LushengLi9909 commented 3 months ago

Thanks for your great work!

I am working on generating latent features for molecules from my datasets using the pre-trained KPGT, so how to define the "Class" like the bace.csv file in my dataset? what's the purpose of this column?

lihan97 commented 3 months ago

Thank you for your interest in our work!

The "Class" column in the BACE.csv file provides binary labels that indicate whether the molecules can act as inhibitors of human β-secretase 1 (BACE-1).

What is the goal of your task? If you have the binding affinities of molecules targeting a specific protein, you can either use the binding affinities as continuous labels or apply a cutoff to generate binary labels.