Pyxtal gnn proxy - Githubissues

alexhernandezgarcia / gflownet

Generative Flow Networks - GFlowNet

https://gflownet.readthedocs.io/en/latest/

Apache License 2.0

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Closed carriepl closed 10 months ago

carriepl commented 10 months ago

Left to do :

[ ] Implement surface cutting (will generate multiple possible slabs so we might need to define a hyperparameter saying how many of those we will randomly sample and take the min of)
[ ] Select an adsorbate and add it to the graph
[ ] Ensure that the GNN library xists and can be loaded
[ ] Load a GNN checkpoint
[ ] Run the model on the generated graphs

carriepl commented 10 months ago

This PR is closed here and re-opened on the private repo.