Positional encodings for molecular application

[pgniewko]

Is there a community code on how to use positional encodings (RWPE or LEPE) on a molecular properties prediction set, like ZINC.

Also, is there any resource where I can learn how to implement a custom PE from scratch?

Thanks a lot!

[rusty1s]

The only example that makes use of positional encodings can be found in https://github.com/pyg-team/pytorch_geometric/blob/master/examples/graph_gps.py, but it is not yet performing that well :(