"name": "molecule" } hyperparameters = { "epoch": 20, "batch": 16, "fold": 10, "loss": "binary_crossentropy", "monitor": "val_roc", "label": "", "target_parameters": target_parameters, "molecule_parameters": molecule_parameters } features = { "use_atom_symbol": True, "use_degree": True, "use_hybridization": True, "use_implicit_valence": True, "use_partial_charge": True, "use_ring_size": True, "use_hydrogen_bonding": True, "use_acid_base": True, "use_aromaticity": True, "use_chirality": True, "use_num_hydrogen": True } # Baseline trainer.fit('bi3DGCN', **hyperparameters, **features)
hyperparameters = { "epoch": 150, "batch": 16, "fold": 10, "units_conv": 128, "units_dense": 128, "pooling": "max", "num_layers": 2, "loss": "binary_crossentropy", "monitor": "val_roc", "label": "" } features = { "use_atom_symbol": True, "use_degree": True, "use_hybridization": True, "use_implicit_valence": True, "use_partial_charge": True, "use_ring_size": True, "use_hydrogen_bonding": True, "use_acid_base": True, "use_aromaticity": True, "use_chirality": True, "use_num_hydrogen": True } # Baseline trainer.fit("model_3DGCN", **hyperparameters, **features)
import sys sys.path.append('../../') from model.trainer import Trainer if __name__ == "__main__": trainer = Trainer(None) target_parameters = {"units_conv": 32, "units_dense": 32, "pooling": "max", "num_layers": 0, "name": "target"} molecule_parameters = {"units_conv": 32, "units_dense": 32, "pooling": "max", "num_layers": 0, "name": "molecule"} hyperparameters = {"epoch": 10, "batch": 32, "fold": 1, "loss": "binary_crossentropy", "monitor": "val_roc", "label": "", "target_parameters": target_parameters, "molecule_parameters": molecule_parameters} features = {"use_atom_symbol": True, "use_degree": True, "use_hybridization": True, "use_implicit_valence": True, "use_partial_charge": True, "use_ring_size": True, "use_hydrogen_bonding": True, "use_acid_base": True, "use_aromaticity": True, "use_chirality": True, "use_num_hydrogen": True} # Baseline trainer.fit('model_2DGCN', **hyperparameters, **features)