add configs for aug

Author: aditya0by0

.gitignore

@@ -169,3 +169,8 @@ cython_debug/
 electra_pretrained.ckpt
 .isort.cfg
 /.vscode
+
+*.err
+*.out
+*.sh
+*.ckpt

configs/data/chebi50_aug_all_props.yml

@@ -0,0 +1,15 @@
+class_path: chebai_graph.models.GATAugNodePoolGraphPred
+init_args:
+  optimizer_kwargs:
+    lr: 1e-3
+  config:
+    in_channels: 203 # number of node/atom properties
+    hidden_channels: 256
+    out_channels: 512
+    num_layers: 4
+    edge_dim: 11 # number of bond properties
+    heads: 8  # the number of heads should be divisible by output channels (hidden channels if output channel not given)
+    v2: False  # set True to use `torch_geometric.nn.conv.GATv2Conv` convolution layers, default is GATConv
+    dropout: 0
+  n_molecule_properties: 0
+  n_linear_layers: 1

configs/data/chebi50_aug_props_only.yml

@@ -0,0 +1,15 @@
+class_path: chebai_graph.models.GATGraphNodeFGNodePoolGraphPred
+init_args:
+  optimizer_kwargs:
+    lr: 1e-3
+  config:
+    in_channels: 203 # number of node/atom properties
+    hidden_channels: 256
+    out_channels: 512
+    num_layers: 4
+    edge_dim: 11 # number of bond properties
+    heads: 8  # the number of heads should be divisible by output channels (hidden channels if output channel not given)
+    v2: True  # set True to use `torch_geometric.nn.conv.GATv2Conv` convolution layers, default is GATConv
+    dropout: 0
+  n_molecule_properties: 0
+  n_linear_layers: 1

configs/model/gat_aug_aapool.yml

@@ -0,0 +1,13 @@
+class_path: chebai_graph.models.ResGatedAugNodePoolGraphPred
+init_args:
+  optimizer_kwargs:
+    lr: 1e-3
+  config:
+    in_channels: 203 # number of node/atom properties
+    hidden_channels: 256
+    out_channels: 512
+    num_layers: 4
+    edge_dim: 11 # number of bond properties
+    dropout: 0
+  n_molecule_properties: 0
+  n_linear_layers: 1

configs/model/gat_aug_amgpool.yml

@@ -0,0 +1,13 @@
+class_path: chebai_graph.models.ResGatedGraphNodeFGNodePoolGraphPred
+init_args:
+  optimizer_kwargs:
+    lr: 1e-3
+  config:
+    in_channels: 203 # number of node/atom properties
+    hidden_channels: 256
+    out_channels: 512
+    num_layers: 4
+    edge_dim: 11 # number of bond properties
+    dropout: 0
+  n_molecule_properties: 0
+  n_linear_layers: 1