EGNO #602
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EGNO #602
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GiovanniCanali
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Hi! I know it is still draft but I would clean the GitHub history from polluted files. Just add one commit with the modified EGNN and EGNO block |
Hi @dario-coscia! Don't worry, I will take care of it! |
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@GiovanniCanali Ready for review? |
Almost there! I'll make it ready for review as soon as it is completed. |
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Many thanks to @avisquid for the valuable contribution to this PR. Excellent work! |
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I reviewed the code, and overall it looks solid. I have a few suggestions:
- Documentation: We should add more details about the input shapes for clarity.
- EGNN implementation with velocity: This part might need a closer look to ensure correctness.
- EGNO: Looks very good. We could experiment with adding more PINA blocks, especially considering the note about temporal spectral convolution.
pina/model/block/message_passing/equivariant_graph_neural_operator_block.py
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Co-authored-by: avisquid <[email protected]>
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dario-coscia
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Description
Implementation of the Equivariant Graph Neural Operator
This PR fixes #616
Checklist