Message Passing Module #516
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Code Coverage SummaryResults for commit: fbc0382 Minimum allowed coverage is ♻️ This comment has been updated with latest results |
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Hi @AleDinve @GiovanniCanali ! How is it going with this? |
Hi @dario-coscia, I need to fix some minor issues with InteractionNetwork, and then I will fix EGNN. Also, tests will be implemented. @AleDinve agreed to take care of the remaining classes. |
Yes, I confirm, I will have a tentative implementation of the classes assigned to me by the weekend. |
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dario-coscia
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Apr 25, 2025
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Very good @GiovanniCanali and @AleDinve ! I made few comments on the implementation of the various blocks.
I think we should think about inserting inside utils.py a simple function that checks integer types and values. For example (very minimalistic):
def check_values(value, positive=True, strict=True):
if positive and strict:
assert value >= 0
.....this would reduce a lot of lines of code inside the blocks.
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Pull Request Overview
This PR adds implementations of various message-passing neural network blocks, a new utility for validating integer inputs, and corresponding tests.
- Implements five blocks: InteractionNetworkBlock, DeepTensorNetworkBlock, EnEquivariantNetworkBlock, RadialFieldNetworkBlock, SchnetBlock.
- Introduces
check_positive_integerinpina/utils.pyand adds tests intests/test_utils.py. - Expands the test suite under
tests/test_messagepassingto cover constructor, forward, and backward behavior for each block.
Reviewed Changes
Copilot reviewed 13 out of 13 changed files in this pull request and generated 9 comments.
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| File | Description |
|---|---|
| tests/test_utils.py | Reorganized imports; added test_check_positive_integer. |
| tests/test_messagepassing/test_schnet_block.py | Added constructor, forward, and backward tests for SchnetBlock. |
| tests/test_messagepassing/test_radial_field_network_block.py | Added constructor, forward, and backward tests for RadialFieldNetworkBlock. |
| tests/test_messagepassing/test_interaction_network_block.py | Added constructor, forward, and backward tests for InteractionNetworkBlock. |
| tests/test_messagepassing/test_equivariant_network_block.py | Added constructor, forward, and backward tests for EnEquivariantNetworkBlock. |
| tests/test_messagepassing/test_deep_tensor_network_block.py | Added constructor, forward, and backward tests for DeepTensorNetworkBlock. |
| pina/utils.py | Added check_positive_integer utility. |
| pina/model/block/message_passing/schnet_block.py | Implemented SchnetBlock. |
| pina/model/block/message_passing/radial_field_network_block.py | Implemented RadialFieldNetworkBlock. |
| pina/model/block/message_passing/interaction_network_block.py | Implemented InteractionNetworkBlock. |
| pina/model/block/message_passing/egnn_block.py | Implemented EnEquivariantNetworkBlock. |
| pina/model/block/message_passing/deep_tensor_network_block.py | Implemented DeepTensorNetworkBlock. |
| pina/model/block/message_passing/init.py | Updated __all__ to include new blocks. |
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May 30, 2025
pina/model/block/message_passing/en_equivariant_network_block.py
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@dario-coscia loops and hyperlinks have been fixed. There are two last things left:
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GiovanniCanali
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Fixed EGNN and added equivariance test. Ready for final review @dario-coscia. |
dario-coscia
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Jun 1, 2025
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For me everything is great now!
I made a simple fix in EGNN to avoid self.message... to be more pyg compliant. I also added invariance tests for SchNEt and Equivariance for RBF following what @GiovanniCanali did for EGNN!
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❤️
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Co-authored-by: Dario Coscia <[email protected]>
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* Fix adaptive refinement (#571) --------- Co-authored-by: Dario Coscia <[email protected]> * Remove collector * Fixes * Fixes * rm unnecessary comment * fix advection (#581) * Fix tutorial .html link (#580) * fix problem data collection for v0.1 (#584) * Message Passing Module (#516) * add deep tensor network block * add interaction network block * add radial field network block * add schnet block * add equivariant network block * fix + tests + doc files * fix egnn + equivariance/invariance tests Co-authored-by: Dario Coscia <[email protected]> --------- Co-authored-by: giovanni <[email protected]> Co-authored-by: AleDinve <[email protected]> * add type checker (#527) --------- Co-authored-by: Filippo Olivo <[email protected]> Co-authored-by: Giovanni Canali <[email protected]> Co-authored-by: giovanni <[email protected]> Co-authored-by: AleDinve <[email protected]>
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Description
This PR fixes #515.
Here a tentative RoadMap
InteractionNetworkBlock: implements the interaction network (See sec.2 of https://arxiv.org/pdf/1704.01212)DeepTensorNetworkBlock: implements the Deep Tensor Neural Networks block (See sec.2 of https://arxiv.org/pdf/1704.01212)EGNNBlock: implements the E(n) Equivariant Graph Neural Network block(See sec.3 of https://arxiv.org/pdf/2102.09844)RadialFieldBlock: implements the radial field network block (See Tab1. of https://arxiv.org/pdf/2102.09844)SchnetBlock: implements the schnet block (See Tab1. of https://arxiv.org/pdf/2102.09844)Checklist