import torch import torch_geometric.utils from torch_geometric.utils import to_dense_adj, to_dense_batch def to_dense(x, edge_index, edge_attr, batch): X, node_mask = to_dense_batch(x=x, batch=batch) edge_index, edge_attr = torch_geometric.utils.remove_self_loops( edge_index, edge_attr ) max_num_nodes = X.size(1) E = to_dense_adj( edge_index=edge_index, batch=batch, edge_attr=edge_attr, max_num_nodes=max_num_nodes, ) E = encode_no_edge(E) return PlaceHolder(X=X, E=E, y=None), node_mask def encode_no_edge(E): assert len(E.shape) == 4 if E.shape[-1] == 0: return E no_edge = torch.sum(E, dim=3) == 0 first_elt = E[:, :, :, 0] first_elt[no_edge] = 1 E[:, :, :, 0] = first_elt diag = ( torch.eye(E.shape[1], dtype=torch.bool).unsqueeze(0).expand(E.shape[0], -1, -1) ) E[diag] = 0 return E class PlaceHolder: def __init__(self, X, E, y): self.X = X self.E = E self.y = y def type_as(self, x: torch.Tensor): """Changes the device and dtype of X, E, y.""" self.X = self.X.type_as(x) self.E = self.E.type_as(x) self.y = self.y.type_as(x) return self def to_device(self, device): """Changes the device and dtype of X, E, y.""" self.X = self.X.to(device) self.E = self.E.to(device) self.y = self.y.to(device) if self.y is not None else None return self def mask(self, node_mask, collapse=False): x_mask = node_mask.unsqueeze(-1) # bs, n, 1 e_mask1 = x_mask.unsqueeze(2) # bs, n, 1, 1 e_mask2 = x_mask.unsqueeze(1) # bs, 1, n, 1 if collapse: self.X = torch.argmax(self.X, dim=-1) self.E = torch.argmax(self.E, dim=-1) self.X[node_mask == 0] = -1 self.E[(e_mask1 * e_mask2).squeeze(-1) == 0] = -1 else: self.X = self.X * x_mask self.E = self.E * e_mask1 * e_mask2 return self def __repr__(self): return ( f"X: {self.X.shape if type(self.X) == torch.Tensor else self.X} -- " + f"E: {self.E.shape if type(self.E) == torch.Tensor else self.E} -- " + f"y: {self.y.shape if type(self.y) == torch.Tensor else self.y}" ) def split(self, node_mask): """Split a PlaceHolder representing a batch into a list of placeholders representing individual graphs.""" graph_list = [] batch_size = self.X.shape[0] for i in range(batch_size): n = torch.sum(node_mask[i], dim=0) x = self.X[i, :n] e = self.E[i, :n, :n] y = self.y[i] if self.y is not None else None graph_list.append(PlaceHolder(X=x, E=e, y=y)) return graph_list