def __init__(self, in_dim, hidden_dims):
super().__init__()
self.in_dim_edge = 1
self.embedding_e = nn.Linear(self.in_dim_edge, in_dim)
self.gcn_list = nn.ModuleList()
for hidden_dim in hidden_dims:
self.gcn_list.append(
GatedGCNLayer(in_dim, hidden_dim, 0.0, True, True, True))
in_dim = hidden_dim
pass
pass
def __init__(self, net_params):
super().__init__()
num_node_type = net_params['num_node_type']
num_edge_type = net_params['num_edge_type']
hidden_dim = net_params['hidden_dim']
out_dim = net_params['out_dim']
n_classes = net_params['n_classes']
in_feat_dropout = net_params['in_feat_dropout']
dropout = net_params['dropout']
n_layers = net_params['L']
self.readout = net_params['readout']
self.batch_norm = net_params['batch_norm']
self.residual = net_params['residual']
self.edge_feat = net_params['edge_feat']
self.device = net_params['device']
self.pos_enc = net_params['pos_enc']
if self.pos_enc:
pos_enc_dim = net_params['pos_enc_dim']
self.embedding_pos_enc = nn.Linear(pos_enc_dim, hidden_dim)
else:
in_dim = 1
self.embedding_h = nn.Embedding(in_dim, hidden_dim)
if self.edge_feat:
self.embedding_e = nn.Embedding(num_edge_type, hidden_dim)
else:
self.embedding_e = nn.Linear(1, hidden_dim)
self.in_feat_dropout = nn.Dropout(in_feat_dropout)
self.layers = nn.ModuleList([
GatedGCNLayer(hidden_dim, hidden_dim, dropout, self.batch_norm,
self.residual) for _ in range(n_layers - 1)
])
self.layers.append(
GatedGCNLayer(hidden_dim, out_dim, dropout, self.batch_norm,
self.residual))
self.MLP_layer = MLPReadout(out_dim, n_classes)
def __init__(self, net_params):
super().__init__()
in_dim = net_params['in_dim']
hidden_dim = net_params['hidden_dim']
out_dim = net_params['out_dim']
n_classes = net_params['n_classes']
dropout = net_params['dropout']
n_layers = net_params['L']
self.readout = net_params['readout']
self.graph_norm = net_params['graph_norm']
self.batch_norm = net_params['batch_norm']
self.residual = net_params['residual']
self.embedding_h = nn.Linear(in_dim, hidden_dim)
self.embedding_e = nn.Linear(in_dim, hidden_dim)
self.layers = nn.ModuleList([
GatedGCNLayer(hidden_dim, hidden_dim, dropout, self.graph_norm,
self.batch_norm, self.residual)
for _ in range(n_layers - 1)
])
self.layers.append(
GatedGCNLayer(hidden_dim, out_dim, dropout, self.graph_norm,
self.batch_norm, self.residual))
self.MLP_layer = MLPReadout(out_dim, n_classes)
def __init__(self, in_dim=64, hidden_dims=[70, 70], out_dim=70):
super().__init__()
self.hidden_dims = hidden_dims
self.in_dim_edge = 1
self.dropout = 0.0
self.residual = True
self.graph_norm = True
self.batch_norm = True
self.embedding_h = nn.Linear(in_dim, self.hidden_dims[0])
self.embedding_e = nn.Linear(self.in_dim_edge, self.hidden_dims[0])
_in_dim = self.hidden_dims[0]
self.gcn_list = nn.ModuleList()
for hidden_dim in self.hidden_dims[1:]:
self.gcn_list.append(
GatedGCNLayer(_in_dim, hidden_dim, self.dropout,
self.graph_norm, self.batch_norm, self.residual))
_in_dim = hidden_dim
pass
self.gcn_list.append(
GatedGCNLayer(self.hidden_dims[-1], out_dim, self.dropout,
self.graph_norm, self.batch_norm, self.residual))
pass
def __init__(self, in_dim, hidden_dims, n_classes=200):
super().__init__()
self.in_dim_edge = 1
self.embedding_h = nn.Linear(in_dim, in_dim)
self.embedding_e = nn.Linear(self.in_dim_edge, in_dim)
self.gcn_list = nn.ModuleList()
for hidden_dim in hidden_dims:
self.gcn_list.append(GatedGCNLayer(in_dim, hidden_dim, 0.0, True, True, True))
in_dim = hidden_dim
pass
self.readout_mlp = nn.Linear(hidden_dims[-1], n_classes, bias=False)
pass
def __init__(self, net_params):
super().__init__()
in_dim = net_params['in_dim']
in_dim_edge = net_params['in_dim_edge']
hidden_dim = net_params['hidden_dim']
out_dim = net_params['out_dim']
n_classes = net_params['n_classes']
dropout = net_params['dropout']
n_layers = net_params['L']
self.readout = net_params['readout']
self.batch_norm = net_params['batch_norm']
self.residual = net_params['residual']
self.edge_feat = net_params['edge_feat']
self.device = net_params['device']
self.freeze_encoder = net_params['freeze_encoder']
self.freeze_decoder = net_params['freeze_decoder']
self.embedding_h = nn.Linear(in_dim, hidden_dim)
self.embedding_e = nn.Linear(in_dim_edge, hidden_dim)
self.layers = nn.ModuleList([
GatedGCNLayer(hidden_dim, hidden_dim, dropout, self.batch_norm,
self.residual) for _ in range(n_layers - 1)
])
self.layers.append(
GatedGCNLayer(hidden_dim, out_dim, dropout, self.batch_norm,
self.residual))
self.MLP_layer = MLPReadout(out_dim, n_classes)
if self.freeze_encoder:
for param in self.embedding_h.parameters():
param.requires_grad = False
for param in self.embedding_e.parameters():
param.requires_grad = False
if self.freeze_decoder:
for param in self.MLP_layer.parameters():
param.requires_grad = False
def __init__(self, net_params):
super().__init__()
num_atom_type = net_params['num_atom_type']
num_bond_type = net_params['num_bond_type']
hidden_dim = net_params['hidden_dim']
out_dim = net_params['out_dim']
in_feat_dropout = net_params['in_feat_dropout']
dropout = net_params['dropout']
n_layers = net_params['L']
self.readout = net_params['readout']
self.graph_norm = net_params['graph_norm']
self.batch_norm = net_params['batch_norm']
self.layer_norm = net_params['layer_norm']
self.gated_gcn_agg = net_params['gated_gcn_agg']
self.residual = net_params['residual']
self.edge_feat = net_params['edge_feat']
self.device = net_params['device']
self.task = net_params['task']
if self.task == 'classification':
self.num_classes = net_params['num_classes']
self.embedding_h_lin = nn.Linear(num_atom_type, hidden_dim, bias=False)
if self.edge_feat:
self.embedding_e_lin = nn.Linear(num_bond_type,
hidden_dim,
bias=False)
else:
self.embedding_e = nn.Linear(1, hidden_dim, bias=False)
self.in_feat_dropout = nn.Dropout(in_feat_dropout)
self.layers = nn.ModuleList([
GatedGCNLayer(hidden_dim, hidden_dim, dropout, self.graph_norm,
self.batch_norm, self.layer_norm, self.gated_gcn_agg)
for _ in range(n_layers)
])
self.linear_ro = nn.Linear(hidden_dim, out_dim, bias=False)
self.linear_predict = nn.Linear(out_dim, 1, bias=True)
# additional parameters for gated gcn
if self.residual == "gated":
self.W_g = nn.Linear(2 * hidden_dim, hidden_dim, False)
def __init__(self, net_params):
super().__init__()
in_dim_node = net_params['in_dim'] # node_dim
in_dim_edge = 1 # edge_dim (feat is a float)
hidden_dim = net_params['hidden_dim']
n_classes = net_params['n_classes']
dropout = net_params['dropout']
n_layers = net_params['L']
self.readout = net_params['readout']
self.graph_norm = net_params['graph_norm']
self.batch_norm = net_params['batch_norm']
self.residual = net_params['residual']
self.n_classes = n_classes
self.device = net_params['device']
self.embedding_h = nn.Linear(in_dim_node, hidden_dim) # node feat is an float
self.embedding_e = nn.Linear(in_dim_edge, hidden_dim) # edge feat is a float
self.layers = nn.ModuleList([ GatedGCNLayer(hidden_dim, hidden_dim, dropout,
self.graph_norm, self.batch_norm, self.residual) for _ in range(n_layers) ])
self.MLP_layer = MLPReadout(hidden_dim, n_classes)
def __init__(self,
in_dim=146,
hidden_dims=[70, 70, 70, 70],
out_dim=70,
n_classes=10):
super().__init__()
self.hidden_dims = hidden_dims
self.in_dim_edge = 1
self.dropout = 0.0
self.residual = True
self.graph_norm = True
self.batch_norm = True
self.embedding_h = nn.Linear(in_dim, self.hidden_dims[0])
self.embedding_e = nn.Linear(self.in_dim_edge, self.hidden_dims[0])
self.gated_gcn_1 = GatedGCNLayer(self.hidden_dims[0],
self.hidden_dims[1], self.dropout,
self.graph_norm, self.batch_norm,
self.residual)
if len(self.hidden_dims) >= 3:
self.gated_gcn_2 = GatedGCNLayer(self.hidden_dims[1],
self.hidden_dims[2], self.dropout,
self.graph_norm, self.batch_norm,
self.residual)
if len(self.hidden_dims) >= 4:
self.gated_gcn_3 = GatedGCNLayer(self.hidden_dims[2],
self.hidden_dims[3], self.dropout,
self.graph_norm, self.batch_norm,
self.residual)
if len(self.hidden_dims) >= 5:
self.gated_gcn_4 = GatedGCNLayer(self.hidden_dims[3],
self.hidden_dims[4], self.dropout,
self.graph_norm, self.batch_norm,
self.residual)
if len(self.hidden_dims) >= 6:
self.gated_gcn_5 = GatedGCNLayer(self.hidden_dims[4],
self.hidden_dims[5], self.dropout,
self.graph_norm, self.batch_norm,
self.residual)
self.gated_gcn_o = GatedGCNLayer(self.hidden_dims[-1], out_dim,
self.dropout, self.graph_norm,
self.batch_norm, self.residual)
self.readout_mlp = MLPReadout(out_dim, n_classes)
pass
def __init__(self, in_dim, hidden_dims, readout="mean"):
super().__init__()
self.in_dim = in_dim
self.hidden_dims = hidden_dims
self.readout = readout
self.in_dim_edge = 1
self.embedding_h = nn.Linear(in_dim, in_dim)
self.embedding_e = nn.Linear(self.in_dim_edge, in_dim)
self.gcn_list = nn.ModuleList()
_in_dim = self.in_dim
for hidden_dim in hidden_dims:
self.gcn_list.append(
GatedGCNLayer(_in_dim, hidden_dim, 0.0, True, True, True))
_in_dim = hidden_dim
pass
Tools.print(
"GatedGCNNet1 #GNN1={} in_dim={} hidden_dims={} readout={}".format(
len(self.hidden_dims), self.in_dim, self.hidden_dims,
self.readout))
pass
