config.yaml

data:
  root_dir: C:/Chem_Data/qm9  # Adjusted for QM9 dataset
  use_cache: true
  train_split: 0.8
  valid_split: 0.1
  subset_size: 1000 #  Specify the subset size
  target_descriptors: ["TPSA", "BalabanJ", "LogP"] # List of descriptors to use as targets

model:
  batch_size: 256
  learning_rate: 0.0070779431649418655
  weight_decay: 1.0908657690794923e-05
  step_size: 50
  gamma: 0.5
  reduce_lr_factor: 0.5
  reduce_lr_patience: 10
  early_stopping_patience: 20
  early_stopping_delta: 0.001
  l1_regularization_lambda: 0.006
  hidden_channels: 512
  dropout_rate: 0.176
  num_layers: 3 # Specify the number of layers
  layer_types: ["transformer_conv", "transformer_conv", "gcn"] # Define the sequence of layer types
  gat_heads: 1 # If any layer_type is "gat"
  transformer_heads: 1 # If any layer_type is "transformer_conv"