diffalign.models package

Subpackages

• diffalign.models.encoder package
  • Submodules
  • diffalign.models.encoder.edge module
    • MLPEdgeEncoder
      • MLPEdgeEncoder.forward()
      • MLPEdgeEncoder.out_channels
  • diffalign.models.encoder.egnn module
    • EGNN
      • EGNN.forward()
    • EGNN_old
      • EGNN_old.forward()
    • E_GCL
      • E_GCL.coord2radial()
      • E_GCL.coord_model()
      • E_GCL.edge_model()
      • E_GCL.forward()
      • E_GCL.node_model()
    • GNN
      • GNN.forward()
    • MLP
      • MLP.forward()
    • TransformerNN
      • TransformerNN.SetDecoder
        • TransformerNN.SetDecoder.forward()
      • TransformerNN.forward()
    • unsorted_segment_sum()
  • Module contents
• diffalign.models.epsnet package
  • Submodules
  • diffalign.models.epsnet.diffusion module
    • DiffAlign
      • DiffAlign.DDIM_CFG_Sampling()
      • DiffAlign.DDPM_CFG_Sampling()
      • DiffAlign.DDPM_Sampling()
      • DiffAlign.forward()
      • DiffAlign.get_loss()
    • SinusoidalTimeEmbeddings
      • SinusoidalTimeEmbeddings.forward()
    • get_distance()
    • merge_graphs_in_batch()
  • Module contents

Submodules

diffalign.models.common module

class diffalign.models.common.MultiLayerPerceptron(input_dim, hidden_dims, activation='relu', dropout=0)

Bases: Module

Multi-layer Perceptron. Note there is no activation or dropout in the last layer. :param input_dim: input dimension :type input_dim: int :param hidden_dim: hidden dimensions :type hidden_dim: list of int :param activation: activation function :type activation: str or function, optional :param dropout: dropout rate :type dropout: float, optional

forward(input)

diffalign.models.common.extend_graph_order_radius(num_nodes, pos, edge_index, edge_type, batch, order=3, cutoff=10.0, extend_order=True, extend_radius=True)

diffalign.models.common.extend_to_cross_attention(pos, cutoff, batch, graph_idx)

Module contents