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awslabs / dgl-lifesci

Python package for graph neural networks in chemistry and biology
Apache License 2.0
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Implementing ChemProp Model architecture in DGL-LifeSci #195

Open leelasd opened 1 year ago

leelasd commented 1 year ago

Hi @mufeili,

I was wondering if there are any plans to implement ChemProp model in DGL-LifeSci. It is a Directional-MPNN, and since DGL-LifeSci already has MPNN networks how complicated do you think it would be for a novice like me to implement this in DGL?

Leela

mufeili commented 1 year ago

Hi @leelasd ,

I checked D-MPNN long before and no longer remember it clearly. I can check that when I have time. Alternatively, could you summarize the differences between MPNN and D-MPNN?