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kjappelbaum / mofdscribe

An ecosystem for digital reticular chemistry
https://mofdscribe.readthedocs.io/en/latest/
MIT License
44 stars 7 forks source link

Add CGCNN baseline to PBE bandgap leaderboard #333

Closed kjappelbaum closed 2 years ago

kjappelbaum commented 2 years ago

we should be able to use the Deepchem tutorial we have for that

kjappelbaum commented 2 years ago

to be honest, I'm surprised that the XGBoost baselines are that bad. I should try using the targets as features to check that there is no indexing error or something like that.

kjappelbaum commented 2 years ago

Done