Dataset: ZINC,
Model: PNA

params={'seed': 41, 'epochs': 1000, 'batch_size': 128, 'init_lr': 0.001, 'lr_reduce_factor': 0.5, 'lr_schedule_patience': 5, 'min_lr': 1e-05, 'weight_decay': 3e-06, 'print_epoch_interval': 5, 'max_time': 48}

net_params={'L': 4, 'hidden_dim': 75, 'out_dim': 70, 'residual': True, 'edge_feat': False, 'readout': 'sum', 'in_feat_dropout': 0.0, 'dropout': 0.0, 'graph_norm': True, 'batch_norm': True, 'aggregators': 'mean max min std', 'scalers': 'identity amplification attenuation', 'towers': 5, 'divide_input_first': False, 'divide_input_last': True, 'gru': False, 'edge_dim': 0, 'pretrans_layers': 1, 'posttrans_layers': 1, 'device': device(type='cuda'), 'gpu_id': 0, 'batch_size': 128, 'num_atom_type': 28, 'num_bond_type': 4, 'avg_d': {'lin': tensor(2.1521), 'exp': tensor(0.7571), 'log': tensor(1.1206)}, 'total_param': 433443}

PNANet(
  (in_feat_dropout): Dropout(p=0.0, inplace=False)
  (embedding_h): Embedding(28, 75)
  (layers): ModuleList(
    (0): PNALayer(in_channels=75, out_channels=75)
    (1): PNALayer(in_channels=75, out_channels=75)
    (2): PNALayer(in_channels=75, out_channels=75)
    (3): PNALayer(in_channels=75, out_channels=70)
  )
  (MLP_layer): MLPReadout(
    (FC_layers): ModuleList(
      (0): Linear(in_features=70, out_features=35, bias=True)
      (1): Linear(in_features=35, out_features=17, bias=True)
      (2): Linear(in_features=17, out_features=1, bias=True)
    )
  )
)

Total Parameters: 433443


    FINAL RESULTS
TEST MAE: 0.2557
TRAIN MAE: 0.1580


    Total Time Taken: 2.0577 hrs
Average Time Per Epoch: 49.4865 s


