maxsmi
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20 hours ago •
volkamerlab
volkamerlab
maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
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Missing features (in order of importance): - SELFIES as molecular string encoding - Check one-hot for selfies packages - Add k-fold cross-validation - Parser - Have a separate function for...
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maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.