"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)
