deepmodeling / deepmodeling/Uni-Mol

Use pre-split data in UniMol Tools

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Description

Hello,

I was wondering if it is possible to use the unimol-tools interface to train on a pre-split dataset? Is there a way to pass in a specific split if I have one predetermined?

I can almost achieve this effect using the group option and providing the group columns as my train and test splits with 2 folds. However, this would have one split with my training and test sets as desired, and one in reverse. Is there a way to run predict for an individual model instead of averaging across all models?

Thank you!

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