fix to inverse scaling for predicted values
@@ -211,6 +211,8 @@ def main():
input_features = preprocessor.get_input_features(mol)
atoms, adjs = concat_mols([input_features], device=args.gpu)
prediction = model(atoms, adjs).data[0]
+ if scaler is not None:
+ prediction = scaler.inverse_transform(prediction)
print('Prediction for {}:'.format(smiles))
for i, label in enumerate(args.label):
print('{}: {}'.format(label, prediction[i]))
