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MathiasGruber/train_multiclass_chemprop.sh

Last active July 1, 2021 13:19
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Sample command for calling multiclass chemprop model training
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train_multiclass_chemprop.sh
python train.py \
--data_path data/solubility_dataset.csv \
--dataset_type multiclass \
--save_dir solubility_checkpoints/ \
--ensemble 1 --num_folds 5 --epochs 50 \
--split_type scaffold_balanced \
--multiclass_num_classes 5 \
--save_smiles_splits --save_preds
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