Extended Data Table 1:

Hyperparameters of the GCNs of the first method (the DeepChem models)

Hyperparameter	Antibiotic Model	Toxicity Model
Number of atom features	78	78
Graph convolutional layers	[128, 128]	[128, 128]
Dense layer size	64	16
Dropout rate	0.205	0.304
Mode	regression	classification
Learning rate	0.0007	0.0006
Batch size	100	64