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시리즈: AI for Chemistry bash 10 줄 · 업데이트 2026-02-11

ensemble_predict.sh

AI for Chemistry/code/chemprop_VP-main (1)/chemprop_VP-main/ensemble_predict.sh

conda activate chemprop_VP

python predict.py \
    --checkpoint_dir saved_models/molecule_split/Wagner_mols \
    --test_path data/sample_test.csv \
    --preds_path data/output.csv \
    --no_features_scaling \
    --predict_only

conda deactivate
← 이전

utils.py

 다음 →

fingerprint.py

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