code/cfg.json

{
  "debug": true,
  "dataset_path": "path_to_your_trainset.json",
  "fptype": "morgan",
  "valid_ratio": 0.1,
  "batch_size": 1024,
  "lr": 0.0002,
  "weight_decay": 0.001,
  "patience": 2,
  "factor": 0.5,
  "add_nl": true,
  "binary_intn": false,
  "max_mz": 1200,
  "min_mz": 20,
  "energy": "Energy1",
  "epochs": 20,
  "bin_size": 0.01,
  "ms_embedding_dim": 138000,
  "mol_embedding_dim": 1024,
  "projection_layers": 1,
  "projection_dim": 2048,
  "tsfm_in_ms": true,
  "tsfm_in_mol": false,
  "tsfm_layers": 2,
  "tsfm_heads": 8,
  "dropout": 0.1,
  "nmodels": 1,
  "mol_encoder": "gnn+fp",
  "molgnn_n_filters_list": [
    256,
    128,
    256
  ],
  "molgnn_nhead": 8,
  "molgnn_readout_layers": 1,
  "seed": 55812,
  "dev_name": "cuda:0",
  "keep_only_best_model": true
}