def forward(self, g, n_feat, e_feat):
"""Predict molecule labels
Parameters
----------
g : DGLGraph
Input DGLGraph for molecule(s)
n_feat : tensor of dtype float32 and shape (B1, D1)
Node features. B1 for number of nodes and D1 for
the node feature size.
e_feat : tensor of dtype float32 and shape (B2, D2)
Edge features. B2 for number of edges and D2 for
the edge feature size.
Returns
-------
res : Predicted labels
"""
out = F.relu(self.lin0(n_feat)) # (B1, H1)
h = out.unsqueeze(0) # (1, B1, H1)
c = torch.zeros_like(h)
for i in range(self.num_step_message_passing):
m = F.relu(self.conv(g, out, e_feat)) # (B1, H1)
if self.lstm_as_gate:
out, (h, c) = self.lstm(m.unsqueeze(0), (h, c))
else:
out, h = self.gru(m.unsqueeze(0), h)
out = out.squeeze(0)
return out
def forward(self, x):
if self.linear_or_not:
# If linear model
return self.linear(x)
else:
# If MLP
h = x
for i in range(self.num_layers - 1):
h = F.relu(self.batch_norms[i](self.linears[i](h)))
return self.linears[-1](h)
def forward(self, x):
residual = x
out1 = self.bn1(x)
out1 = F.relu(out1, True)
out1 = self.conv1(out1)
out2 = self.bn2(out1)
out2 = F.relu(out2, True)
out2 = self.conv2(out2)
out3 = self.bn3(out2)
out3 = F.relu(out3, True)
out3 = self.conv3(out3)
out3 = torch.cat((out1, out2, out3), 1)
if self.downsample is not None:
residual = self.downsample(residual)
out3 += residual
return out3
def forward(self, x):
# 1x1 bottleneck conv
h = self.conv1(F.relu(x))
# 3x3 convs
h = self.conv2(self.activation(h))
h = self.conv3(self.activation(h))
# relu before downsample
h = self.activation(h)
# downsample
if self.downsample:
h = self.downsample(h)
# final 1x1 conv
h = self.conv4(h)
return h + self.shortcut(x)
def forward(self, x):
x, _ = self.conv1(x)
x = F.relu(self.bn1(x), True)
x = F.avg_pool2d(self.conv2(x), 2, stride=2)
x = self.conv3(x)
x = self.conv4(x)
outputs = []
boundary_channels = []
tmp_out = None
ll, boundary_channel = self._sub_layers['m0'](x, tmp_out)
ll = self._sub_layers['top_m_0'](ll)
ll = F.relu(
self._sub_layers['bn_end0'](self._sub_layers['conv_last0'](ll)),
True)
# Predict heatmaps
tmp_out = self._sub_layers['l0'](ll)
if self.end_relu:
tmp_out = F.relu(tmp_out) # HACK: Added relu
outputs.append(tmp_out)
boundary_channels.append(boundary_channel)
return outputs, boundary_channels
def forward(self, x):
if self.preactivation:
# h = self.activation(x) # NOT TODAY SATAN
# Andy's note: This line *must* be an out-of-place ReLU or it
# will negatively affect the shortcut connection.
h = F.relu(x)
else:
h = x
h = self.conv1(h)
h = self.conv2(self.activation(h))
if self.downsample:
h = self.downsample(h)
return h + self.shortcut(x)
# dogball
def forward(self, g, h, efeat):
# list of hidden representation at each layer (including input)
hidden_rep = [h]
for i in range(self.num_layers - 1):
h = self.ginlayers[i](g, h)
h = self.batch_norms[i](h)
h = F.relu(h)
hidden_rep.append(h)
score_over_layer = 0
# perform pooling over all nodes in each graph in every layer
all_outputs = []
for i, h in list(enumerate(hidden_rep)):
pooled_h = self.pool(g, h)
all_outputs.append(pooled_h)
score_over_layer += self.drop(self.linears_prediction[i](pooled_h))
return score_over_layer, all_outputs[1:]
def loss_hinge_dis(dis_fake, dis_real):
loss_real = torch.mean(F.relu(1. - dis_real))
loss_fake = torch.mean(F.relu(1. + dis_fake))
return loss_real, loss_fake
def forward(self, x):
x = self.conv(x)
x = self.bn(x)
return F.relu(x, inplace=True)
def forward(self, h):
h = self.mlp(h)
h = self.bn(h)
h = F.relu(h)
return h
