dvc.lock

dmpnn_train:
  cmd: ~/anaconda3/envs/chemprop/bin/python ./scripts/SOTA/dmpnn/train.py --dataset_type
    regression --num_workers 0 --config_path_yaml ./params.yaml
  deps:
  - path: ./data/3_final_data/split_data/logd_wo_averaging_test.csv
    md5: b3574ee392535ba77c3cad0a82240107
  - path: ./data/3_final_data/split_data/logp_logd_Lip_wo_averaging_test.csv
    md5: af529a93cbf2b93bd4725da533cf0ec3
  - path: ./data/3_final_data/split_data/logp_wo_averaging_test.csv
    md5: d264256dacc2f2b263c241d746bf9f40
  - path: ./data/raw/baselines/dmpnn/RDKitBestfeatures.txt
    md5: 167bbab04dd44d318ed593c2828b40e9
  - path: ./data/raw/baselines/dmpnn/train_val_dataset.csv
    md5: ebb8fba42a3c3dd63ba0a3d6da2fd2bf
  - path: ./scripts/SOTA/dmpnn/
    md5: 3dc130da4111cccec72650c8c6dc9a03.dir
  params:
    params.yaml:
      additional_encoder: true
      data_path: ./data/raw/baselines/dmpnn/train_val_dataset.csv
      depth: 6
      epochs: 100
      features_generator:
      file_prefix: freesolv
      hidden_size: 800
      no_features_scaling: true
      num_folds: 4
      save_dir: ./data/raw/baselines/dmpnn/logs/exp_221/folds
      separate_test_path: ./data/3_final_data/split_data
      split_type: k-fold
      substructures_hidden_size: 300
      target_columns:
      - Energy
  outs:
  - path: ./data/raw/baselines/dmpnn/logs/exp_221/final_scores.json
    md5: 555c04b0b643127dabf7a205f6a7540e
  - path: ./data/raw/baselines/dmpnn/logs/exp_221/folds
    md5: 57c02e930455a20bd063646aebee2d87.dir
preparation:
  cmd: ~/anaconda3/envs/chemprop/bin/python ./scripts/SOTA/dmpnn/train_val_data_preparation.py
  deps:
  - path: ./data/3_final_data/split_data/logd_Lip_wo_averaging_train.csv
    md5: 09633af8aba2711da841265253579cfe
    size: 172536
  - path: ./data/3_final_data/split_data/logd_Lip_wo_averaging_validation.csv
    md5: 46e89bfc1cf0ccb9614ae3013a77ffed
    size: 36142
  - path: ./data/3_final_data/split_data/logp_wo_logp_json_logd_Lip_wo_averaging_train.csv
    md5: 985d192036785c1f1d4e34ea97bd8d5f
    size: 646125
  - path: ./data/3_final_data/split_data/logp_wo_logp_json_logd_Lip_wo_averaging_validation.csv
    md5: 6c2e018d2a08741795a60620f6b69fbc
    size: 136632
  - path: ./data/3_final_data/split_data/logp_wo_logp_json_wo_averaging_train.csv
    md5: 4fc85008d9055a7fc65a724d4dbe654e
    size: 396365
  - path: ./data/3_final_data/split_data/logp_wo_logp_json_wo_averaging_validation.csv
    md5: b9eee3df48ca9d6e26c0243a0aa00cfd
    size: 85532
  - path: ./scripts/SOTA/dmpnn/train_val_data_preparation.py
    md5: b5b2df2067402bc16ae4435c7c35fbbe
    size: 662
  params:
    params.yaml:
      split_file_prefix: logd_Lip_wo_averaging