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divelab / DIG

A library for graph deep learning research
https://diveintographs.readthedocs.io/
GNU General Public License v3.0
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`MUTAG` dataset labelling #145

Closed alirezadizaji closed 1 year ago

alirezadizaji commented 2 years ago

Hi thanks for sharing the dataset here, There are some graphs like 81st that has NO2 but are labeled as 1 (non-mutagen). Is there something that I'm missing? thanks Figure_1111

alirezadizaji commented 2 years ago

Also there are some graphs like 141st that has NO2 and labeled as minus one. Figure_11111

Oceanusity commented 2 years ago

Hello, refer to GNNExplainer and MUTAG paper, carbon ring as well as chemical groups NH2 and NO2 is the reason for mutagenic.

However, they exist in molecules with both label 1 and -1 in MUTAG. Therefore, I am also confused about whether these functional groups are the reasons for mutagenic proprety.

alirezadizaji commented 2 years ago

Yeah I am confused about this too.