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Published 20 hours ago • verified publisher icon divelab

`MUTAG` dataset labelling

Open alirezadizaji opened this issue 2 years ago • 3 comments

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 avatar Aug 25 '22 16:08 alirezadizaji

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

alirezadizaji avatar Aug 25 '22 16:08 alirezadizaji

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.

Oceanusity avatar Aug 30 '22 17:08 Oceanusity

Yeah I am confused about this too.

alirezadizaji avatar Aug 30 '22 18:08 alirezadizaji