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MolecularAI / ReinventCommunity

MIT License
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reinforcement learning notebook does not work #15

Closed dd1github closed 1 year ago

dd1github commented 2 years ago

Hi, the reinforcement learning notebook does not work. It returns an error saying that aurora is not a valid scikit learn model, just like the base case says that drd2 is not a valid scikit learn file.

GuoJeff commented 2 years ago

Hi @dd1github,

I have just pushed changes to both the reinvent and reinvent community repositories corresponding to the release of REINVENT 3.0. Would you be able to try the reinforcement learning notebooks again? There have been changes to the notebooks and some provided models were previously corrupt (they have now been fixed). Would you be able to try again after pulling the new changes and re-installing the conda environments (the .yml file has changes from the previous REINVENT 2.0 version)?

MKCarter commented 1 year ago

Hey,

Just to let you know, the models are still corrupted, even in the latest versions. Using the DRD2 model generated from the notebooks does work.

Thanks, Mike