I try to use megnet algorithm for QSAR task, use 5000 data for training, 800 data for prediction, but only output 600 results, and my true label has also been modified. What's the reason?
preprocessor = MEGNetPreprocessor(max_atoms=-1, add_Hs=True, use_all_feature=False,
atom_list=['C', 'H', 'N', 'O'],include_unknown_atom=False, kekulize=False,
max_num_nbr=12, max_radius=8, expand_dim=100)
What do these three parameters （max_num_nbr,max_radius,expand_dim）mean? It doesn't seem to be explained in the notes. What's the impact?
I try to use megnet algorithm for QSAR task, use 5000 data for training, 800 data for prediction, but only output 600 results, and my true label has also been modified. What's the reason?
preprocessor = MEGNetPreprocessor(max_atoms=-1, add_Hs=True, use_all_feature=False, atom_list=['C', 'H', 'N', 'O'],include_unknown_atom=False, kekulize=False, max_num_nbr=12, max_radius=8, expand_dim=100) What do these three parameters （max_num_nbr,max_radius,expand_dim）mean? It doesn't seem to be explained in the notes. What's the impact?