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ORNL / HydraGNN

Distributed PyTorch implementation of multi-headed graph convolutional neural networks
BSD 3-Clause "New" or "Revised" License
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Adding PNAPlus Stack #267

Closed RylieWeaver closed 2 months ago

RylieWeaver commented 4 months ago

This PR adds the PNAPlus stack I've recently created and experimented with. It replicates DimeNet's use of Bessel Functions and Element-Wise product of "message_ij" in its message propagation. In my intuition, and according to some small experiments, this is more effective than raw concatenation as can be done with edge features. Otherwise, this operates the same as regular PNA.

This is an Invariant Stack.

RylieWeaver commented 4 months ago

Note: I changed the MAE threshold for MFC because it was failing with 0.2571 > 0.2 ,and assumed this was cause by just higher losses rather than a structural error.

jychoi-hpc commented 3 months ago

It looks good to me. @allaffa and @pzhanggit how do you think?

RylieWeaver commented 2 months ago

@pzhanggit Is this good to merge?