Training Model

[ollierodrigues]

When going through the instructions on the README page, I came across a TypeError after this input: python DrugGEN/main.py --submodel="CrossLoss" --mode="train" --raw_file="DrugGEN/data/chembl_train.smi" --dataset_file="chembl45_train.pt" --drug_raw_file="DrugGEN/data/akt_train.smi" --drug_dataset_file="drugs_train.pt" --max_atom=45

The TypeError was related to the trainer.py file on line 590, specifically this part:
real_graphs, a_tensor, x_tensor = load_molecules(
data=data,
batch_size=self.batch_size,
device=self.device,
b_dim=self.b_dim,
m_dim=self.m_dim,
)

The TypeError was due to load_molecules() not taking 'data' as an argument. This is shown in the training_data.py file:
def load_molecules(batch=None, b_dim=32, m_dim=32, device=None, batch_size=32):
data = data.to(device)
a = geoutils.to_dense_adj(
edge_index = data.edge_index,
batch=data.batch,
edge_attr=data.edge_attr,
max_num_nodes=int(data.batch.shape[0]/batch_size)

After we added in 'data=None', 'after batch_size=32', the training of the model began running.

[atabeyunlu]

Thank you for reporting this error. I appreciate you bringing this to our attention and I will look into it.