RAJARSHI GUHA

Converting loaded sdf files into networkx graph

2

Can I convert any previously loaded sdf file (using 'load_sdf') into networkx graph object in spektral? Also, how to import GraphAttention and GlobalAttentionPool using spektral? Not working => from spektral.layers.convolutional...

Target size (torch.Size([128, 12])) must be the same as input size (torch.Size([1, 12]))

2

I am trying to binarily classify Tox21 data using dgllife GATPredictor. The code link is attached below and I can run only when 'batch_size': 1. Whenever, I am using 'batch_size':...

Any information on how to use extract_smiles and augment_smile functionalities would be helpful.