320 lines
13 KiB
Python
320 lines
13 KiB
Python
from logging import warning
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import torch
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from . import LabelTensor
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from torch_geometric.data import Data
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from torch_geometric.utils import to_undirected
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import inspect
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class Graph:
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"""
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Class for the graph construction.
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"""
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def __init__(
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self,
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x,
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pos,
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edge_index,
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edge_attr=None,
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build_edge_attr=False,
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undirected=False,
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custom_build_edge_attr=None,
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additional_params=None,
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):
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"""
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Constructor for the Graph class. This object creates a list of PyTorch Geometric Data objects.
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Based on the input of x and pos there could be the following cases:
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1. 1 pos, 1 x: a single graph will be created
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2. N pos, 1 x: N graphs will be created with the same node features
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3. 1 pos, N x: N graphs will be created with the same nodes but different node features
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4. N pos, N x: N graphs will be created
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:param x: Node features. Can be a single 2D tensor of shape [num_nodes, num_node_features],
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or a 3D tensor of shape [n_graphs, num_nodes, num_node_features]
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or a list of such 2D tensors of shape [num_nodes, num_node_features].
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:type x: torch.Tensor or list[torch.Tensor]
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:param pos: Node coordinates. Can be a single 2D tensor of shape [num_nodes, num_coordinates],
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or a 3D tensor of shape [n_graphs, num_nodes, num_coordinates]
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or a list of such 2D tensors of shape [num_nodes, num_coordinates].
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:type pos: torch.Tensor or list[torch.Tensor]
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:param edge_index: The edge index defining connections between nodes.
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It should be a 2D tensor of shape [2, num_edges]
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or a 3D tensor of shape [n_graphs, 2, num_edges]
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or a list of such 2D tensors of shape [2, num_edges].
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:type edge_index: torch.Tensor or list[torch.Tensor]
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:param edge_attr: Edge features. If provided, should have the shape [num_edges, num_edge_features]
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or be a list of such tensors for multiple graphs.
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:type edge_attr: torch.Tensor or list[torch.Tensor], optional
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:param build_edge_attr: Whether to compute edge attributes during initialization.
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:type build_edge_attr: bool, default=False
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:param undirected: If True, converts the graph(s) into an undirected graph by adding reciprocal edges.
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:type undirected: bool, default=False
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:param custom_build_edge_attr: A user-defined function to generate edge attributes dynamically.
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The function should take (x, pos, edge_index) as input and return a tensor
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of shape [num_edges, num_edge_features].
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:type custom_build_edge_attr: function or callable, optional
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:param additional_params: Dictionary containing extra attributes to be added to each Data object.
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Keys represent attribute names, and values should be tensors or lists of tensors.
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:type additional_params: dict, optional
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Note: if x, pos, and edge_index are both lists or 3D tensors, then len(x) == len(pos) == len(edge_index).
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"""
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self.data = []
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x, pos, edge_index = self._check_input_consistency(x, pos, edge_index)
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# Check input dimension consistency and store the number of graphs
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data_len = self._check_len_consistency(x, pos)
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if inspect.isfunction(custom_build_edge_attr):
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self._build_edge_attr = custom_build_edge_attr
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# Check consistency and initialize additional_parameters (if present)
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additional_params = self._check_additional_params(
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additional_params, data_len
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)
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# Make the graphs undirected
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if undirected:
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if isinstance(edge_index, list):
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edge_index = [to_undirected(e) for e in edge_index]
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else:
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edge_index = to_undirected(edge_index)
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# Prepare internal lists to create a graph list (same positions but
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# different node features)
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if isinstance(x, list) and isinstance(pos, (torch.Tensor, LabelTensor)):
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# Replicate the positions, edge_index and edge_attr
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pos, edge_index = [pos] * data_len, [edge_index] * data_len
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# Prepare internal lists to create a list containing a single graph
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elif isinstance(x, (torch.Tensor, LabelTensor)) and isinstance(
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pos, (torch.Tensor, LabelTensor)
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):
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# Encapsulate the input tensors into lists
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x, pos, edge_index = [x], [pos], [edge_index]
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# Prepare internal lists to create a list of graphs (same node features
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# but different positions)
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elif isinstance(x, (torch.Tensor, LabelTensor)) and isinstance(
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pos, list
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):
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# Replicate the node features
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x = [x] * data_len
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elif not isinstance(x, list) and not isinstance(pos, list):
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raise TypeError("x and pos must be lists or tensors.")
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# Build the edge attributes
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edge_attr = self._check_and_build_edge_attr(
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edge_attr, build_edge_attr, data_len, edge_index, pos, x
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)
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# Perform the graph construction
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self._build_graph_list(x, pos, edge_index, edge_attr, additional_params)
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def _build_graph_list(
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self, x, pos, edge_index, edge_attr, additional_params
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):
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for i, (x_, pos_, edge_index_) in enumerate(zip(x, pos, edge_index)):
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add_params_local = {k: v[i] for k, v in additional_params.items()}
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if edge_attr is not None:
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self.data.append(
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Data(
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x=x_,
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pos=pos_,
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edge_index=edge_index_,
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edge_attr=edge_attr[i],
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**add_params_local,
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)
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)
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else:
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self.data.append(
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Data(
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x=x_,
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pos=pos_,
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edge_index=edge_index_,
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**add_params_local,
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)
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)
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@staticmethod
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def _build_edge_attr(x, pos, edge_index):
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distance = torch.abs(
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pos[edge_index[0]] - pos[edge_index[1]]
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).as_subclass(torch.Tensor)
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return distance
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@staticmethod
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def _check_len_consistency(x, pos):
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if isinstance(x, list) and isinstance(pos, list):
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if len(x) != len(pos):
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raise ValueError("x and pos must have the same length.")
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return max(len(x), len(pos))
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elif isinstance(x, list) and not isinstance(pos, list):
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return len(x)
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elif not isinstance(x, list) and isinstance(pos, list):
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return len(pos)
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else:
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return 1
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@staticmethod
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def _check_input_consistency(x, pos, edge_index=None):
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# If x is a 3D tensor, we split it into a list of 2D tensors
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if isinstance(x, torch.Tensor) and x.ndim == 3:
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x = [x[i] for i in range(x.shape[0])]
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elif not (isinstance(x, list) and all(t.ndim == 2 for t in x)) and not (
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isinstance(x, torch.Tensor) and x.ndim == 2
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):
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raise TypeError(
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"x must be either a list of 2D tensors or a 2D "
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"tensor or a 3D tensor"
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)
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# If pos is a 3D tensor, we split it into a list of 2D tensors
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if isinstance(pos, torch.Tensor) and pos.ndim == 3:
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pos = [pos[i] for i in range(pos.shape[0])]
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elif not (
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isinstance(pos, list) and all(t.ndim == 2 for t in pos)
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) and not (isinstance(pos, torch.Tensor) and pos.ndim == 2):
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raise TypeError(
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"pos must be either a list of 2D tensors or a 2D "
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"tensor or a 3D tensor"
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)
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# If edge_index is a 3D tensor, we split it into a list of 2D tensors
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if edge_index is not None:
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if isinstance(edge_index, torch.Tensor) and edge_index.ndim == 3:
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edge_index = [edge_index[i] for i in range(edge_index.shape[0])]
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elif not (
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isinstance(edge_index, list)
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and all(t.ndim == 2 for t in edge_index)
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) and not (
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isinstance(edge_index, torch.Tensor) and edge_index.ndim == 2
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):
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raise TypeError(
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"edge_index must be either a list of 2D tensors or a 2D "
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"tensor or a 3D tensor"
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)
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return x, pos, edge_index
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@staticmethod
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def _check_additional_params(additional_params, data_len):
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if additional_params is not None:
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if not isinstance(additional_params, dict):
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raise TypeError("additional_params must be a dictionary.")
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for param, val in additional_params.items():
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# Check if the values are tensors or lists of tensors
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if isinstance(val, torch.Tensor):
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# If the tensor is 3D, we split it into a list of 2D tensors
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# In this case there must be a additional parameter for each
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# node
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if val.ndim == 3:
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additional_params[param] = [
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val[i] for i in range(val.shape[0])
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]
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# If the tensor is 2D, we replicate it for each node
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elif val.ndim == 2:
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additional_params[param] = [val] * data_len
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# If the tensor is 1D, each graph has a scalar values as
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# additional parameter
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if val.ndim == 1:
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if len(val) == data_len:
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additional_params[param] = [
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val[i] for i in range(len(val))
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]
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else:
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additional_params[param] = [
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val for _ in range(data_len)
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]
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elif not isinstance(val, list):
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raise TypeError(
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"additional_params values must be tensors "
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"or lists of tensors."
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)
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else:
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additional_params = {}
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return additional_params
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def _check_and_build_edge_attr(
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self, edge_attr, build_edge_attr, data_len, edge_index, pos, x
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):
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# Check if edge_attr is consistent with x and pos
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if edge_attr is not None:
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if build_edge_attr is True:
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warning(
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"edge_attr is not None. build_edge_attr will not be "
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"considered."
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)
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if isinstance(edge_attr, list):
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if len(edge_attr) != data_len:
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raise TypeError(
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"edge_attr must have the same length as x " "and pos."
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)
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return [edge_attr] * data_len
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if build_edge_attr:
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return [
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self._build_edge_attr(x_, pos_, edge_index_)
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for x_, pos_, edge_index_ in zip(x, pos, edge_index)
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]
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class RadiusGraph(Graph):
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def __init__(self, x, pos, r, **kwargs):
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x, pos, edge_index = Graph._check_input_consistency(x, pos)
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if isinstance(pos, (torch.Tensor, LabelTensor)):
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edge_index = RadiusGraph._radius_graph(pos, r)
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else:
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edge_index = [RadiusGraph._radius_graph(p, r) for p in pos]
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super().__init__(x=x, pos=pos, edge_index=edge_index, **kwargs)
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@staticmethod
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def _radius_graph(points, r):
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"""
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Implementation of the radius graph construction.
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:param points: The input points.
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:type points: torch.Tensor
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:param r: The radius.
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:type r: float
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:return: The edge index.
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:rtype: torch.Tensor
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"""
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dist = torch.cdist(points, points, p=2)
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edge_index = torch.nonzero(dist <= r, as_tuple=False).t()
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if isinstance(edge_index, LabelTensor):
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edge_index = edge_index.tensor
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return edge_index
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class KNNGraph(Graph):
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def __init__(self, x, pos, k, **kwargs):
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x, pos, edge_index = Graph._check_input_consistency(x, pos)
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if isinstance(pos, (torch.Tensor, LabelTensor)):
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edge_index = KNNGraph._knn_graph(pos, k)
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else:
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edge_index = [KNNGraph._knn_graph(p, k) for p in pos]
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super().__init__(x=x, pos=pos, edge_index=edge_index, **kwargs)
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@staticmethod
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def _knn_graph(points, k):
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"""
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Implementation of the k-nearest neighbors graph construction.
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:param points: The input points.
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:type points: torch.Tensor
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:param k: The number of nearest neighbors.
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:type k: int
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:return: The edge index.
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:rtype: torch.Tensor
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"""
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dist = torch.cdist(points, points, p=2)
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knn_indices = torch.topk(dist, k=k + 1, largest=False).indices[:, 1:]
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row = torch.arange(points.size(0)).repeat_interleave(k)
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col = knn_indices.flatten()
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edge_index = torch.stack([row, col], dim=0)
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if isinstance(edge_index, LabelTensor):
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edge_index = edge_index.tensor
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return edge_index
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