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microsoft / Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.
MIT License
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Why degree centrality encoding helps? #98

Closed chaoyan1037 closed 2 years ago

chaoyan1037 commented 2 years ago

Hi there,

Thanks for open source your great work! I am very interested in your work. I have a question about the centrality encoding as the equation (5) in the paper. If I understand it correctly, the degree centrality here is actually the node degree, which is already included in the ogb atom features. So the proposed degree centrality does not provide extra information. Why does degree centrality encoding help?

zhengsx commented 2 years ago

Thanks for asking. There are minor difference between degree feature and centrality encoding, where the latter doesn't count the hydrogen atoms.

chaoyan1037 commented 2 years ago

Thanks for your clarification. That makes sense!