def set_up_predictor(
method, # type: str
n_unit, # type: int
conv_layers, # type: int
class_num, # type: int
label_scaler=None, # type: Optional[chainer.Link]
postprocess_fn=None, # type: Optional[chainer.FunctionNode]
conv_kwargs=None # type: Optional[Dict[str, Any]]
):
# type: (...) -> GraphConvPredictor
"""Set up the predictor, consisting of a GCN and a MLP.
Args:
method (str): Method name.
n_unit (int): Number of hidden units.
conv_layers (int): Number of convolutional layers for the graph
convolution network.
class_num (int): Number of output classes.
label_scaler (chainer.Link or None): scaler link
postprocess_fn (chainer.FunctionNode or None):
postprocess function for prediction.
conv_kwargs (dict): keyword args for GraphConvolution model.
"""
mlp = MLP(out_dim=class_num, hidden_dim=n_unit) # type: Optional[MLP]
if conv_kwargs is None:
conv_kwargs = {}
if method == 'nfp':
print('Set up NFP predictor...')
conv = NFP(out_dim=n_unit,
hidden_channels=n_unit,
n_update_layers=conv_layers,
**conv_kwargs)
elif method == 'ggnn':
print('Set up GGNN predictor...')
conv = GGNN(out_dim=n_unit,
hidden_channels=n_unit,
n_update_layers=conv_layers,
**conv_kwargs)
elif method == 'schnet':
print('Set up SchNet predictor...')
conv = SchNet(out_dim=class_num,
hidden_channels=n_unit,
n_update_layers=conv_layers,
**conv_kwargs)
mlp = None
elif method == 'weavenet':
print('Set up WeaveNet predictor...')
conv = WeaveNet(hidden_dim=n_unit, **conv_kwargs)
elif method == 'rsgcn':
print('Set up RSGCN predictor...')
conv = RSGCN(out_dim=n_unit,
hidden_channels=n_unit,
n_update_layers=conv_layers,
**conv_kwargs)
elif method == 'relgcn':
print('Set up Relational GCN predictor...')
num_edge_type = 4
conv = RelGCN(out_dim=n_unit,
n_edge_types=num_edge_type,
scale_adj=True,
**conv_kwargs)
elif method == 'relgat':
print('Set up Relational GAT predictor...')
conv = RelGAT(out_dim=n_unit,
hidden_channels=n_unit,
n_update_layers=conv_layers,
**conv_kwargs)
elif method == 'gin':
print('Set up GIN predictor...')
conv = GIN(out_dim=n_unit,
hidden_channels=n_unit,
n_update_layers=conv_layers,
**conv_kwargs)
elif method == 'nfp_gwm':
print('Set up NFP_GWM predictor...')
conv = NFP_GWM(out_dim=n_unit,
hidden_channels=n_unit,
n_update_layers=conv_layers,
**conv_kwargs)
elif method == 'ggnn_gwm':
print('Set up GGNN_GWM predictor...')
conv = GGNN_GWM(out_dim=n_unit,
hidden_channels=n_unit,
n_update_layers=conv_layers,
**conv_kwargs)
elif method == 'rsgcn_gwm':
print('Set up RSGCN_GWM predictor...')
conv = RSGCN_GWM(out_dim=n_unit,
hidden_channels=n_unit,
n_update_layers=conv_layers,
**conv_kwargs)
elif method == 'gin_gwm':
print('Set up GIN_GWM predictor...')
conv = GIN_GWM(out_dim=n_unit,
hidden_channels=n_unit,
n_update_layers=conv_layers,
**conv_kwargs)
else:
raise ValueError('[ERROR] Invalid method: {}'.format(method))
predictor = GraphConvPredictor(conv, mlp, label_scaler, postprocess_fn)
return predictor
def model_with_nfp_no_dropout():
return RSGCN(out_dim=out_dim,
readout=NFPReadout(in_channels=out_dim, out_size=out_dim),
dropout_ratio=0.)
def model_no_dropout():
# To check backward gradient by `gradient_check`,
# we need to skip stochastic dropout function.
return RSGCN(out_dim=out_dim, dropout_ratio=0.)
def model_with_nfp():
return RSGCN(out_dim=out_dim,
readout=NFPReadout(in_channels=out_dim, out_size=out_dim))
def model():
return RSGCN(out_dim=out_dim)