ENH: Added MultiGCN model

src/data.py

@@ -131,7 +131,7 @@ def process_data(
 
                 # Convert to Data object
                 data_obj = Data(
-                    x=feat_dict["node_tensor"],
+                    x=feat_dict["node_tensor"].to(torch.float32),
                     edge_index=feat_dict["edge_indices"],
                     edge_attr=feat_dict["edge_tensor"],
                     y=torch.Tensor([self.map_name_prop[name]]),
@@ -245,7 +245,7 @@ def process_data(
 
                 # Convert to Data object
                 data_obj = Data(
-                    x=feat_dict["node_tensor"],
+                    x=feat_dict["node_tensor"].to(torch.float32),
                     edge_index=feat_dict["edge_indices"],
                     edge_attr=feat_dict["edge_tensor"],
                 )

src/models.py

@@ -0,0 +1,235 @@
+"""Graph neural network models."""
+
+import torch
+import torch.nn as nn
+import torch_geometric.nn as gnn
+
+
+class MultiGCN(nn.Module):
+    """Class to customize the graph neural network."""
+
+    def __init__(self, partition_configs):
+        """Initialize the graph neural network.
+
+        Parameters
+        ----------
+        partition_configs: List[Dict]
+            List of dictionaries containing parameters for the GNN for each
+            partition. The number of different GNNs are judged based on the
+            size of the list. Each partition config should contain the following
+            keys: n_conv (number of convolutional layers, int), n_hidden (number
+            of hidden layers, int), conv_size (feature size before convolution, int)
+            hidden_size (nodes per hidden layer node, int), dropout (dropout
+            probability for hidden layers, float), conv_type (type of convolution
+            layer, str; currently only "CGConv" is supported), pool_type
+            (type of pooling layer, str; currently "add" and "mean" are supported),
+            num_node_features (number of node features, int), num_edge_features
+            (number of edge features, int).
+        """
+        super().__init__()
+
+        # Store hyperparameters
+        self.n_conv = [config["n_conv"] for config in partition_configs]
+        self.n_hidden = [config["n_hidden"] for config in partition_configs]
+        self.hidden_size = [config["hidden_size"] for config in partition_configs]
+        self.conv_size = [config["conv_size"] for config in partition_configs]
+        self.conv_type = [config["conv_type"] for config in partition_configs]
+        self.dropout = [config["dropout"] for config in partition_configs]
+        self.num_node_features = [
+            config["num_node_features"] for config in partition_configs
+        ]
+        self.num_edge_features = [
+            config["num_edge_features"] for config in partition_configs
+        ]
+        self.n_partitions = len(partition_configs)
+
+        # Initialize layers
+        # Initial transform
+        self.init_transform = []
+        for i in range(self.n_partitions):
+            self.init_transform.append(
+                nn.Sequential(
+                    nn.Linear(self.num_node_features[i], self.conv_size[i]),
+                    nn.LeakyReLU(inplace=True),
+                )
+            )
+
+        # Convolutional layers
+        self.init_conv_layers()
+
+        # Pooling layers
+        self.pool_layers = []
+        for i in range(self.n_partitions):
+            self.pool_layers.append(gnn.pool.global_add_pool)
+
+        # Pool transform
+        self.pool_transform = []
+        for i in range(self.n_partitions):
+            self.pool_transform.append(
+                nn.Sequential(
+                    nn.Linear(self.conv_size[i], self.hidden_size[i]),
+                    nn.LeakyReLU(inplace=True),
+                )
+            )
+
+        # Hidden layers
+        self.hidden_layers = []
+        for i in range(self.n_partitions):
+            self.hidden_layers.append(
+                nn.Sequential(
+                    *(
+                        [
+                            nn.Linear(self.hidden_size[i], self.hidden_size[i]),
+                            nn.LeakyReLU(inplace=True),
+                            nn.Dropout(p=self.dropout[i]),
+                        ]
+                        * (self.n_hidden[i] - 1)
+                        + [
+                            nn.Linear(self.hidden_size[i], 1),
+                            nn.LeakyReLU(inplace=True),
+                            nn.Dropout(p=self.dropout[i]),
+                        ]
+                    )
+                )
+            )
+
+        # Final linear layer
+        # TODO: replace 1 with multiple outputs
+        self.final_lin_transform = nn.Linear(self.n_partitions, 1, bias=False)
+        with torch.no_grad():
+            self.final_lin_transform.weight.copy_(torch.ones(self.n_partitions))
+
+    def init_conv_layers(self):
+        """Initialize convolutional layers."""
+        self.conv_layers = []
+        for i in range(self.n_partitions):
+            part_conv_layers = []
+            for j in range(self.n_conv[i]):
+                # TODO Add possibility of changing convolutional layers
+                conv_layer = [
+                    gnn.CGConv(
+                        channels=self.conv_size[i],
+                        dim=self.num_edge_features[i],
+                        batch_norm=True,
+                    ),
+                    nn.LeakyReLU(inplace=True),
+                ]
+                part_conv_layers.extend(conv_layer)
+
+            self.conv_layers.append(nn.ModuleList(part_conv_layers))
+
+    def forward(self, data_objects):
+        """Foward pass of the network(s).
+
+        Parameters
+        ----------
+        data_objects: list
+            List of data objects, each corresponding to a graph of a partition
+            of an atomic structure.
+
+        Returns
+        ------
+        dict
+            Dictionary containing "output" and "contributions".
+        """
+        # Initialize empty list for contributions
+        contributions = []
+        # For each data object
+        for i, data in enumerate(data_objects):
+            # Apply initial transform
+            conv_data = self.init_transform[i](data.x)
+
+            # Apply convolutional layers
+            for layer in self.conv_layers[i]:
+                if isinstance(layer, gnn.MessagePassing):
+                    conv_data = layer(
+                        x=conv_data,
+                        edge_index=data.edge_index,
+                        edge_attr=data.edge_attr,
+                    )
+                else:
+                    conv_data = layer(conv_data)
+
+            # Apply pooling layer
+            pooled_data = self.pool_layers[i](x=conv_data, batch=None)
+
+            # Apply pool-to-hidden transform
+            hidden_data = self.pool_transform[i](pooled_data)
+
+            # Apply hidden layers
+            hidden_data = self.hidden_layers[i](hidden_data)
+
+            # Save contribution
+            contributions.append(hidden_data)
+
+        # Apply final transformation
+        contributions = torch.cat(contributions, dim=-1)
+        output = self.final_lin_transform(contributions)
+
+        return {"output": output, "contributions": contributions}
+
+
+if __name__ == "__main__":
+    from pathlib import Path
+
+    from ase.io import read
+
+    from constants import REPO_PATH
+    from data import AtomsDatapoints
+
+    # Test for one tensor
+    # Create datapoins
+    data_root_path = Path(REPO_PATH) / "data" / "S_calcs"
+    atoms = read(data_root_path / "Pt_3_Rh_9_-7-7-S.cif")
+    datapoint = AtomsDatapoints(atoms)
+    datapoint.process_data(
+        z_cutoffs=[13.0, 20.0],
+        node_features=[
+            ["atomic_number", "dband_center"],
+            ["atomic_number", "reactivity"],
+            ["atomic_number", "reactivity"],
+        ],
+        edge_features=[
+            ["bulk_bond_distance"],
+            ["surface_bond_distance"],
+            ["adsorbate_bond_distance"],
+        ],
+    )
+    data_objects = datapoint.get(0)
+
+    # Get result
+    partition_configs = [
+        {
+            "n_conv": 3,
+            "n_hidden": 3,
+            "hidden_size": 30,
+            "conv_size": 40,
+            "dropout": 0.1,
+            "num_node_features": data_objects[0].num_node_features,
+            "num_edge_features": data_objects[0].num_edge_features,
+            "conv_type": "CGConv",
+        },
+        {
+            "n_conv": 3,
+            "n_hidden": 3,
+            "hidden_size": 30,
+            "conv_size": 40,
+            "dropout": 0.1,
+            "num_node_features": data_objects[1].num_node_features,
+            "num_edge_features": data_objects[1].num_edge_features,
+            "conv_type": "CGConv",
+        },
+        {
+            "n_conv": 3,
+            "n_hidden": 3,
+            "hidden_size": 30,
+            "conv_size": 40,
+            "dropout": 0.1,
+            "num_node_features": data_objects[2].num_node_features,
+            "num_edge_features": data_objects[2].num_edge_features,
+            "conv_type": "CGConv",
+        },
+    ]
+    net = MultiGCN(partition_configs)
+    result_dict = net(data_objects)
+    print(result_dict)