-
Notifications
You must be signed in to change notification settings - Fork 1.6k
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
3d GNN layer #3397
3d GNN layer #3397
Conversation
edge_weight = torch.sigmoid(self.soft_edge_network(message)) | ||
return {'m': message * edge_weight} | ||
|
||
def update_function(self, nodes): |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Can you add a docstring?
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Quick reminder
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
done
apply_node_func=self.update_function) | ||
return graph | ||
|
||
def message_function(self, edges): |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Can you add a docstring?
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Quick reminder
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
done
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Nothing jumping out, can do a second pass after rebase
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
LGTM, feel free to merge in once the docstrings indicated below are added
Description
Implements a GNN layer which accepts 3D coordinate information of the nodes. It expects a DGL graph, which is a bit unusual for deepchem, but is documented.
Type of change
Please check the option that is related to your PR.
Checklist
yapf -i <modified file>
and check no errors (yapf version must be 0.32.0)mypy -p deepchem
and check no errorsflake8 <modified file> --count
and check no errorspython -m doctest <modified file>
and check no errors