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microsoft / Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.
MIT License
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Implementation of Graphormer based on pytorch geometric #162

Open HelloWorldLTY opened 1 year ago

HelloWorldLTY commented 1 year ago

Hi, is there a version for graphormer based on PYG? Or the encoder part of this model is purely based on pytorch? Thanks a lot.

leffff commented 1 year ago

Hey there! I've implemented my own one. https://github.com/leffff/graphormer-pyg Except for several differences mentioned in the repository, and that my Floyd-Warshall algorithm is rather slow. If you are still interested in the PYG solution it would be cool, if you could give some feedback/or piece of advice about my work! I would really appreciate that

leffff commented 1 year ago

Hey again! Now my Floyd-Warshall algorithm is optimised! https://github.com/leffff/graphormer-pyg/commit/c9b13f6542a79e4a2f4f46a5b35b3c08924565ee

leffff commented 1 year ago

Fixed Centrality Encoding! Rewritten from cycles to PyG utils! https://github.com/leffff/graphormer-pyg/commit/e7772c834600ec2773dc2cc703e2a847260a0900

aofchas commented 1 year ago

Hey there! I've implemented my own one. https://github.com/leffff/graphormer-pyg Except for several differences mentioned in the repository, and that my Floyd-Warshall algorithm is rather slow. If you are still interested in the PYG solution it would be cool, if you could give some feedback/or piece of advice about my work! I would really appreciate that

Great Work! Thanks!

leffff commented 1 year ago

The repository still has a list of optimizations to complete! Anyone is more than welcome to contribute!