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fix hyperparams for gat and resgated
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-4
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configs/model/gat.yml

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -6,10 +6,10 @@ init_args:
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in_channels: 158 # number of node/atom properties
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hidden_channels: 256
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out_channels: 512
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num_layers: 5
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num_layers: 4
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edge_dim: 7 # number of bond properties
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heads: 8 # the number of heads should be divisible by output channels (hidden channels if output channel not given)
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v2: False # set True to use `torch_geometric.nn.conv.GATv2Conv` convolution layers, default is GATConv
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dropout: 0
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n_molecule_properties: 0
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n_linear_layers: 2
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n_linear_layers: 1

configs/model/resgated.yml

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -6,8 +6,8 @@ init_args:
66
in_channels: 158 # number of node/atom properties
77
hidden_channels: 256
88
out_channels: 512
9-
num_layers: 5
9+
num_layers: 4
1010
edge_dim: 7 # number of bond properties
1111
dropout: 0
1212
n_molecule_properties: 0
13-
n_linear_layers: 2
13+
n_linear_layers: 1

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