dvc.yaml

stages:
  preparation:
    cmd: ~/anaconda3/envs/chemprop/bin/python ./scripts/SOTA/dmpnn/train_val_data_preparation.py
    deps:
    - ./data/3_final_data/split_data/logp_wo_logp_json_wo_averaging_train.csv
    - ./data/3_final_data/split_data/logp_wo_logp_json_wo_averaging_validation.csv
    - ./data/3_final_data/split_data/logd_Lip_wo_averaging_train.csv
    - ./data/3_final_data/split_data/logd_Lip_wo_averaging_validation.csv
    - ./data/3_final_data/split_data/logp_wo_logp_json_logd_Lip_wo_averaging_train.csv
    - ./data/3_final_data/split_data/logp_wo_logp_json_logd_Lip_wo_averaging_validation.csv
    - ./scripts/SOTA/dmpnn/train_val_data_preparation.py
    params:
    - split_file_prefix
  dmpnn_train:
    cmd: ~/anaconda3/envs/chemprop/bin/python ./scripts/SOTA/dmpnn/train.py
      --dataset_type regression --num_workers 4 --config_path_yaml ./params.yaml
    deps:
    - ./data/3_final_data/split_data/logd_Lip_wo_averaging_test.csv
    - ./data/3_final_data/split_data/logp_wo_logp_json_wo_averaging_test.csv
    - ./data/3_final_data/split_data/logp_wo_logp_json_logd_Lip_wo_averaging_test.csv
    - ./data/raw/baselines/dmpnn/RDKitBestfeatures.txt
    - ./scripts/SOTA/dmpnn/
    params:
    - data_path
    - depth
    - epochs
    - features_generator
    - file_prefix
    - no_features_scaling
    - num_folds
    - save_dir
    - separate_test_path
    - split_type
    - target_columns
    - additional_encoder
    - substructures_hidden_size
    - hidden_size
    outs:
    - ./data/raw/baselines/dmpnn/logs/exp_221/folds

    metrics:
    - ./data/raw/baselines/dmpnn/logs/exp_221/final_scores.json:
        cache: false