Closed lbluque closed 1 year ago
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I would actually do it by simply add a kwarg called is_directed
to create_line_graph
which defaults to False. It should be simple to do based on your current implementation.
@shyuep made the changes you suggested, pls have a look when you can
Thanks
Summary
Implements constructing a directed line graph, where edges in the original graph have an edge in the line graph if the dst node of the first edge matches the src node of the second. i.e. the following directed edges x = (u,v) and y = (v,w) will have a directed edge in the line graph (x, y).
Implemented:
create_directed_line_graph
ensure_directed_line_graph_compatibility
to be used when a graph and line graph are passed (ie when training)prune_edges_by_features
to prune graphs according to some feature.I had to adapt
compute_theta
to handle the "directed" case, bc in this case one of the bond vectors must be flipped to get the correct angle and not its complement.Checklist
ruff
.mypy
.duecredit
@due.dcite
decorators to reference relevant papers by DOI (example)Tip: Install
pre-commit
hooks to auto-check types and linting before every commit: