Documentation for Augmented graphs and GNI #30
Merged
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Updated the README to use a more concise format for model configuration options and hyperparameters.
Contributor
|
Thanks for adding this. Could you add one or two sentences each for (a) what is an augmented GNN? (b) What do the three pooling variants do? (c) And what is the difference between GAT and GATv2 (with a reference to the paper). In addition, it would be nice to have an image that shows how a molecule is represented in the augmented GNN |
1 similar comment
Contributor
|
Thanks for adding this. Could you add one or two sentences each for (a) what is an augmented GNN? (b) What do the three pooling variants do? (c) And what is the difference between GAT and GATv2 (with a reference to the paper). In addition, it would be nice to have an image that shows how a molecule is represented in the augmented GNN |
Expanded the section on augmented graphs to explain the use of artificial nodes representing functional groups. Added details on connection schemes and provided commands for model and data configuration.
sfluegel05
approved these changes
Dec 8, 2025
Contributor
sfluegel05
left a comment
sfluegel05
left a comment
There was a problem hiding this comment.
This looks good to me. Thanks!
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
fixes #29