def __init__(self, args):
super(DeeperGCN, self).__init__()
self.num_layers = args.num_layers
self.dropout = args.dropout
self.block = args.block
hidden_channels = args.hidden_channels
num_tasks = args.num_tasks
conv = args.conv
aggr = args.gcn_aggr
t = args.t
self.learn_t = args.learn_t
p = args.p
self.learn_p = args.learn_p
self.msg_norm = args.msg_norm
learn_msg_scale = args.learn_msg_scale
conv_encode_edge = args.conv_encode_edge
norm = args.norm
mlp_layers = args.mlp_layers
graph_pooling = args.graph_pooling
print('The number of layers {}'.format(self.num_layers),
'Aggr aggregation method {}'.format(aggr),
'block: {}'.format(self.block))
if self.block == 'res+':
print('LN/BN->ReLU->GraphConv->Res')
elif self.block == 'res':
print('GraphConv->LN/BN->ReLU->Res')
elif self.block == 'dense':
raise NotImplementedError('To be implemented')
elif self.block == "plain":
print('GraphConv->LN/BN->ReLU')
else:
raise Exception('Unknown block Type')
self.gcns = torch.nn.ModuleList()
self.norms = torch.nn.ModuleList()
for layer in range(self.num_layers):
if conv == 'gen':
gcn = GENConv(hidden_channels,
hidden_channels,
aggr=aggr,
t=t,
learn_t=self.learn_t,
p=p,
learn_p=self.learn_p,
msg_norm=self.msg_norm,
learn_msg_scale=learn_msg_scale,
encode_edge=conv_encode_edge,
edge_feat_dim=hidden_channels,
norm=norm,
mlp_layers=mlp_layers)
else:
raise Exception('Unknown Conv Type')
self.gcns.append(gcn)
self.norms.append(norm_layer(norm, hidden_channels))
self.node_features_encoder = torch.nn.Linear(7, hidden_channels)
self.edge_encoder = torch.nn.Linear(7, hidden_channels)
if graph_pooling == "sum":
self.pool = global_add_pool
elif graph_pooling == "mean":
self.pool = global_mean_pool
elif graph_pooling == "max":
self.pool = global_max_pool
else:
raise Exception('Unknown Pool Type')
self.graph_pred_linear = torch.nn.Linear(hidden_channels, num_tasks)
def __init__(self, args):
super(DeeperGCN, self).__init__()
self.num_layers = args.num_layers
self.dropout = args.dropout
self.block = args.block
self.conv_encode_edge = args.conv_encode_edge
self.add_virtual_node = args.add_virtual_node
hidden_channels = args.hidden_channels
num_tasks = args.num_tasks
conv = args.conv
aggr = args.gcn_aggr
t = args.t
self.learn_t = args.learn_t
p = args.p
self.learn_p = args.learn_p
self.msg_norm = args.msg_norm
learn_msg_scale = args.learn_msg_scale
norm = args.norm
mlp_layers = args.mlp_layers
graph_pooling = args.graph_pooling
print('The number of layers {}'.format(self.num_layers),
'Aggr aggregation method {}'.format(aggr),
'block: {}'.format(self.block))
if self.block == 'res+':
print('LN/BN->ReLU->GraphConv->Res')
elif self.block == 'res':
print('GraphConv->LN/BN->ReLU->Res')
elif self.block == 'dense':
raise NotImplementedError('To be implemented')
elif self.block == "plain":
print('GraphConv->LN/BN->ReLU')
else:
raise Exception('Unknown block Type')
self.gcns = torch.nn.ModuleList()
self.norms = torch.nn.ModuleList()
if self.add_virtual_node:
self.virtualnode_embedding = torch.nn.Embedding(1, hidden_channels)
torch.nn.init.constant_(self.virtualnode_embedding.weight.data, 0)
self.mlp_virtualnode_list = torch.nn.ModuleList()
for layer in range(self.num_layers - 1):
self.mlp_virtualnode_list.append(
MLP([hidden_channels, hidden_channels],
norm=norm,
last_act=True))
for layer in range(self.num_layers):
if conv == 'gen':
gcn = GENConv(hidden_channels,
hidden_channels,
aggr=aggr,
t=t,
learn_t=self.learn_t,
p=p,
learn_p=self.learn_p,
msg_norm=self.msg_norm,
learn_msg_scale=learn_msg_scale,
encode_edge=self.conv_encode_edge,
bond_encoder=True,
norm=norm,
mlp_layers=mlp_layers)
else:
raise Exception('Unknown Conv Type')
self.gcns.append(gcn)
self.norms.append(norm_layer(norm, hidden_channels))
self.atom_encoder = AtomEncoder(emb_dim=hidden_channels)
if not self.conv_encode_edge:
self.bond_encoder = BondEncoder(emb_dim=hidden_channels)
if graph_pooling == "sum":
self.pool = global_add_pool
elif graph_pooling == "mean":
self.pool = global_mean_pool
elif graph_pooling == "max":
self.pool = global_max_pool
else:
raise Exception('Unknown Pool Type')
self.graph_pred_linear = torch.nn.Linear(hidden_channels, num_tasks)
def __init__(self, args):
super(DeeperGCN, self).__init__()
self.num_layers = args.num_layers
self.dropout = args.dropout
self.block = args.block
self.checkpoint_grad = False
hidden_channels = args.hidden_channels
num_tasks = args.num_tasks
conv = args.conv
aggr = args.gcn_aggr
t = args.t
self.learn_t = args.learn_t
p = args.p
self.learn_p = args.learn_p
self.msg_norm = args.msg_norm
learn_msg_scale = args.learn_msg_scale
conv_encode_edge = args.conv_encode_edge
norm = args.norm
mlp_layers = args.mlp_layers
node_features_file_path = args.nf_path
self.use_one_hot_encoding = args.use_one_hot_encoding
if aggr in ['softmax_sg', 'softmax', 'power'] and self.num_layers > 50:
self.checkpoint_grad = True
self.ckp_k = 3
if (self.learn_t or self.learn_p) and self.num_layers > 15:
self.checkpoint_grad = True
self.ckp_k = 9
print('The number of layers {}'.format(self.num_layers),
'Aggregation method {}'.format(aggr),
'block: {}'.format(self.block))
if self.block == 'res+':
print('LN/BN->ReLU->GraphConv->Res')
elif self.block == 'res':
print('GraphConv->LN/BN->ReLU->Res')
elif self.block == 'dense':
raise NotImplementedError('To be implemented')
elif self.block == "plain":
print('GraphConv->LN/BN->ReLU')
else:
raise Exception('Unknown block Type')
self.gcns = torch.nn.ModuleList()
self.layer_norms = torch.nn.ModuleList()
for layer in range(self.num_layers):
if conv == 'gen':
gcn = GENConv(hidden_channels,
hidden_channels,
aggr=aggr,
t=t,
learn_t=self.learn_t,
p=p,
learn_p=self.learn_p,
msg_norm=self.msg_norm,
learn_msg_scale=learn_msg_scale,
encode_edge=conv_encode_edge,
edge_feat_dim=hidden_channels,
norm=norm,
mlp_layers=mlp_layers)
else:
raise Exception('Unknown Conv Type')
self.gcns.append(gcn)
self.layer_norms.append(norm_layer(norm, hidden_channels))
self.node_features = torch.load(node_features_file_path).to(
args.device)
if self.use_one_hot_encoding:
self.node_one_hot_encoder = torch.nn.Linear(8, 8)
self.node_features_encoder = torch.nn.Linear(
8 * 2, hidden_channels)
else:
self.node_features_encoder = torch.nn.Linear(8, hidden_channels)
self.edge_encoder = torch.nn.Linear(8, hidden_channels)
self.node_pred_linear = torch.nn.Linear(hidden_channels, num_tasks)
def __init__(self, args):
super(DeeperGCN, self).__init__()
self.edge_num = 2358104
self.num_layers = args.num_layers
self.dropout = args.dropout
self.block = args.block
self.checkpoint_grad = False
hidden_channels = args.hidden_channels
conv = args.conv
aggr = args.gcn_aggr
t = args.t
self.learn_t = args.learn_t
p = args.p
self.learn_p = args.learn_p
self.msg_norm = args.msg_norm
learn_msg_scale = args.learn_msg_scale
norm = args.norm
mlp_layers = args.mlp_layers
if self.num_layers > 7:
self.checkpoint_grad = True
print('The number of layers {}'.format(self.num_layers),
'Aggregation method {}'.format(aggr),
'block: {}'.format(self.block))
# if self.block == 'res+':
# print('LN/BN->ReLU->GraphConv->Res')
# elif self.block == 'res':
# print('GraphConv->LN/BN->ReLU->Res')
# elif self.block == 'dense':
# raise NotImplementedError('To be implemented')
# elif self.block == "plain":
# print('GraphConv->LN/BN->ReLU')
# else:
# raise Exception('Unknown block Type')
self.gcns = torch.nn.ModuleList()
self.norms = torch.nn.ModuleList()
self.edge_mask1_train = nn.Parameter(torch.ones(self.edge_num, 1),
requires_grad=True)
self.edge_mask2_fixed = nn.Parameter(torch.ones(self.edge_num, 1),
requires_grad=False)
for layer in range(self.num_layers):
if conv == 'gen':
gcn = GENConv(hidden_channels,
hidden_channels,
aggr=aggr,
t=t,
learn_t=self.learn_t,
p=p,
learn_p=self.learn_p,
msg_norm=self.msg_norm,
learn_msg_scale=learn_msg_scale,
norm=norm,
mlp_layers=mlp_layers)
else:
raise Exception('Unknown Conv Type')
self.gcns.append(gcn)
self.norms.append(norm_layer(norm, hidden_channels))
def __init__(self, args):
super(DeeperGCN, self).__init__()
self.num_layers = args.num_layers
self.dropout = args.dropout
self.block = args.block
self.checkpoint_grad = False
in_channels = args.in_channels
hidden_channels = args.hidden_channels
num_tasks = args.num_tasks
conv = args.conv
aggr = args.gcn_aggr
t = args.t
self.learn_t = args.learn_t
p = args.p
self.learn_p = args.learn_p
self.msg_norm = args.msg_norm
learn_msg_scale = args.learn_msg_scale
norm = args.norm
mlp_layers = args.mlp_layers
if aggr in ['softmax_sg', 'softmax', 'power'] and self.num_layers > 3:
self.checkpoint_grad = True
self.ckp_k = self.num_layers // 2
print('The number of layers {}'.format(self.num_layers),
'Aggregation method {}'.format(aggr),
'block: {}'.format(self.block))
if self.block == 'res+':
print('LN/BN->ReLU->GraphConv->Res')
elif self.block == 'res':
print('GraphConv->LN/BN->ReLU->Res')
elif self.block == 'dense':
raise NotImplementedError('To be implemented')
elif self.block == "plain":
print('GraphConv->LN/BN->ReLU')
else:
raise Exception('Unknown block Type')
self.gcns = torch.nn.ModuleList()
self.norms = torch.nn.ModuleList()
self.node_features_encoder = torch.nn.Linear(in_channels,
hidden_channels)
self.node_pred_linear = torch.nn.Linear(hidden_channels, num_tasks)
for layer in range(self.num_layers):
if conv == 'gen':
gcn = GENConv(hidden_channels,
hidden_channels,
aggr=aggr,
t=t,
learn_t=self.learn_t,
p=p,
learn_p=self.learn_p,
msg_norm=self.msg_norm,
learn_msg_scale=learn_msg_scale,
norm=norm,
mlp_layers=mlp_layers)
elif conv == "gat":
gcn = GATConv(hidden_channels,
hidden_channels,
norm=norm,
heads=4)
else:
raise Exception('Unknown Conv Type')
self.gcns.append(gcn)
self.norms.append(norm_layer(norm, hidden_channels))
def __init__(self, args):
super(DeeperGCN, self).__init__()
self.edge_num = 2484941
self.num_layers = args.num_layers
self.dropout = args.dropout
self.block = args.block
self.checkpoint_grad = False
in_channels = args.in_channels
hidden_channels = args.hidden_channels
num_tasks = args.num_tasks
conv = args.conv
aggr = args.gcn_aggr
t = args.t
self.learn_t = args.learn_t
p = args.p
self.learn_p = args.learn_p
y = args.y
self.learn_y = args.learn_y
self.msg_norm = args.msg_norm
learn_msg_scale = args.learn_msg_scale
norm = args.norm
mlp_layers = args.mlp_layers
if aggr in ['softmax_sg', 'softmax', 'power'] and self.num_layers > 7:
self.checkpoint_grad = True
self.ckp_k = self.num_layers // 2
self.gcns = torch.nn.ModuleList()
self.norms = torch.nn.ModuleList()
self.node_features_encoder = torch.nn.Linear(in_channels,
hidden_channels)
self.node_pred_linear = torch.nn.Linear(hidden_channels, num_tasks)
self.edge_mask1_train = nn.Parameter(torch.ones(self.edge_num, 1),
requires_grad=True)
self.edge_mask2_fixed = nn.Parameter(torch.ones(self.edge_num, 1),
requires_grad=False)
for layer in range(self.num_layers):
if conv == 'gen':
gcn = GENConv(hidden_channels,
hidden_channels,
aggr=aggr,
t=t,
learn_t=self.learn_t,
p=p,
learn_p=self.learn_p,
y=y,
learn_y=self.learn_y,
msg_norm=self.msg_norm,
learn_msg_scale=learn_msg_scale,
norm=norm,
mlp_layers=mlp_layers)
else:
raise Exception('Unknown Conv Type')
self.gcns.append(gcn)
self.norms.append(norm_layer(norm, hidden_channels))
def __init__(
self,
num_layers: int,
dropout: float,
block: str,
conv_encode_edge: bool,
add_virtual_node: bool,
hidden_channels: int,
num_tasks: Optional[int],
conv: str,
gcn_aggr: str,
t: float,
learn_t: bool,
p: float,
learn_p: bool,
y: float,
learn_y: bool,
msg_norm: bool,
learn_msg_scale: bool,
norm: str,
mlp_layers: int,
graph_pooling: Optional[str],
node_encoder:
bool = False, # no pooling, produce node-level representations
encode_atom: bool = True,
):
super(DeeperGCN, self).__init__()
self.num_layers = num_layers
self.dropout = dropout
self.block = block
self.conv_encode_edge = conv_encode_edge
self.add_virtual_node = add_virtual_node
self.encoder = node_encoder
self.encode_atom = encode_atom
aggr = gcn_aggr
self.learn_t = learn_t
self.learn_p = learn_p
self.learn_y = learn_y
self.msg_norm = msg_norm
print(
"The number of layers {}".format(self.num_layers),
"Aggr aggregation method {}".format(aggr),
"block: {}".format(self.block),
)
if self.block == "res+":
print("LN/BN->ReLU->GraphConv->Res")
elif self.block == "res":
print("GraphConv->LN/BN->ReLU->Res")
elif self.block == "dense":
raise NotImplementedError("To be implemented")
elif self.block == "plain":
print("GraphConv->LN/BN->ReLU")
else:
raise Exception("Unknown block Type")
self.gcns = torch.nn.ModuleList()
self.norms = torch.nn.ModuleList()
if self.add_virtual_node:
self.virtualnode_embedding = torch.nn.Embedding(1, hidden_channels)
torch.nn.init.constant_(self.virtualnode_embedding.weight.data, 0)
self.mlp_virtualnode_list = torch.nn.ModuleList()
for layer in range(self.num_layers - 1):
self.mlp_virtualnode_list.append(
MLP([hidden_channels] * 3, norm=norm))
for layer in range(self.num_layers):
if conv == "gen":
gcn = GENConv(
hidden_channels,
hidden_channels,
aggr=aggr,
t=t,
learn_t=self.learn_t,
p=p,
learn_p=self.learn_p,
y=y,
learn_y=self.learn_p,
msg_norm=self.msg_norm,
learn_msg_scale=learn_msg_scale,
encode_edge=self.conv_encode_edge,
bond_encoder=True,
norm=norm,
mlp_layers=mlp_layers,
)
else:
raise Exception("Unknown Conv Type")
self.gcns.append(gcn)
self.norms.append(norm_layer(norm, hidden_channels))
self.atom_encoder = AtomEncoder(emb_dim=hidden_channels)
if not self.conv_encode_edge:
self.bond_encoder = BondEncoder(emb_dim=hidden_channels)
if not node_encoder:
if graph_pooling == "sum":
self.pool = global_add_pool
elif graph_pooling == "mean":
self.pool = global_mean_pool
elif graph_pooling == "max":
self.pool = global_max_pool
else:
raise Exception("Unknown Pool Type")
self.graph_pred_linear = torch.nn.Linear(hidden_channels,
num_tasks)