/apps/life_sci/tests/model/test_gnn.py

import dgl
import torch
import torch.nn.functional as F

from dgl import DGLGraph
from dgllife.model.gnn import *

def test_graph1():
    """Graph with node features."""
    g = DGLGraph([(0, 1), (0, 2), (1, 2)])
    return g, torch.arange(g.number_of_nodes()).float().reshape(-1, 1)

def test_graph2():
    """Batched graph with node features."""
    g1 = DGLGraph([(0, 1), (0, 2), (1, 2)])
    g2 = DGLGraph([(0, 1), (1, 2), (1, 3), (1, 4)])
    bg = dgl.batch([g1, g2])
    return bg, torch.arange(bg.number_of_nodes()).float().reshape(-1, 1)

def test_graph3():
    """Graph with node and edge features."""
    g = DGLGraph([(0, 1), (0, 2), (1, 2)])
    return g, torch.arange(g.number_of_nodes()).float().reshape(-1, 1), \
           torch.arange(2 * g.number_of_edges()).float().reshape(-1, 2)

def test_graph4():
    """Batched graph with node and edge features."""
    g1 = DGLGraph([(0, 1), (0, 2), (1, 2)])
    g2 = DGLGraph([(0, 1), (1, 2), (1, 3), (1, 4)])
    bg = dgl.batch([g1, g2])
    return bg, torch.arange(bg.number_of_nodes()).float().reshape(-1, 1), \
           torch.arange(2 * bg.number_of_edges()).float().reshape(-1, 2)

def test_graph5():
    """Graph with node types and edge distances."""
    g1 = DGLGraph([(0, 1), (0, 2), (1, 2)])
    return g1, torch.LongTensor([0, 1, 0]), torch.randn(3, 1)

def test_graph6():
    """Batched graph with node types and edge distances."""
    g1 = DGLGraph([(0, 1), (0, 2), (1, 2)])
    g2 = DGLGraph([(0, 1), (1, 2), (1, 3), (1, 4)])
    bg = dgl.batch([g1, g2])
    return bg, torch.LongTensor([0, 1, 0, 2, 0, 3, 4, 4]), torch.randn(7, 1)

def test_gcn():
    if torch.cuda.is_available():
        device = torch.device('cuda:0')
    else:
        device = torch.device('cpu')

    g, node_feats = test_graph1()
    g, node_feats = g.to(device), node_feats.to(device)
    bg, batch_node_feats = test_graph2()
    bg, batch_node_feats = bg.to(device), batch_node_feats.to(device)

    # Test default setting
    gnn = GCN(in_feats=1).to(device)
    assert gnn(g, node_feats).shape == torch.Size([3, 64])
    assert gnn(bg, batch_node_feats).shape == torch.Size([8, 64])

    # Test configured setting
    gnn = GCN(in_feats=1,
              hidden_feats=[1, 1],
              activation=[F.relu, F.relu],
              residual=[True, True],
              batchnorm=[True, True],
              dropout=[0.2, 0.2]).to(device)
    assert gnn(g, node_feats).shape == torch.Size([3, 1])
    assert gnn(bg, batch_node_feats).shape == torch.Size([8, 1])

def test_gat():
    if torch.cuda.is_available():
        device = torch.device('cuda:0')
    else:
        device = torch.device('cpu')

    g, node_feats = test_graph1()
    g, node_feats = g.to(device), node_feats.to(device)
    bg, batch_node_feats = test_graph2()
    bg, batch_node_feats = bg.to(device), batch_node_feats.to(device)

    # Test default setting
    gnn = GAT(in_feats=1).to(device)
    assert gnn(g, node_feats).shape == torch.Size([3, 32])
    assert gnn(bg, batch_node_feats).shape == torch.Size([8, 32])

    # Test configured setting
    gnn = GAT(in_feats=1,
              hidden_feats=[1, 1],
              num_heads=[2, 3],
              feat_drops=[0.1, 0.1],
              attn_drops=[0.1, 0.1],
              alphas=[0.2, 0.2],
              residuals=[True, True],
              agg_modes=['flatten', 'mean'],
              activations=[None, F.elu]).to(device)
    assert gnn(g, node_feats).shape == torch.Size([3, 1])
    assert gnn(bg, batch_node_feats).shape == torch.Size([8, 1])

    gnn = GAT(in_feats=1,
              hidden_feats=[1, 1],
              num_heads=[2, 3],
              feat_drops=[0.1, 0.1],
              attn_drops=[0.1, 0.1],
              alphas=[0.2, 0.2],
              residuals=[True, True],
              agg_modes=['mean', 'flatten'],
              activations=[None, F.elu]).to(device)
    assert gnn(g, node_feats).shape == torch.Size([3, 3])
    assert gnn(bg, batch_node_feats).shape == torch.Size([8, 3])

def test_attentive_fp_gnn():
    if torch.cuda.is_available():
        device = torch.device('cuda:0')
    else:
        device = torch.device('cpu')

    g, node_feats, edge_feats = test_graph3()
    g, node_feats, edge_feats = g.to(device), node_feats.to(device), edge_feats.to(device)
    bg, batch_node_feats, batch_edge_feats = test_graph4()
    bg, batch_node_feats, batch_edge_feats = bg.to(device), batch_node_feats.to(device), \
                                             batch_edge_feats.to(device)

    # Test AttentiveFPGNN
    gnn = AttentiveFPGNN(node_feat_size=1,
                         edge_feat_size=2,
                         num_layers=1,
                         graph_feat_size=1,
                         dropout=0.).to(device)
    assert gnn(g, node_feats, edge_feats).shape == torch.Size([3, 1])
    assert gnn(bg, batch_node_feats, batch_edge_feats).shape == torch.Size([8, 1])

def test_schnet_gnn():
    if torch.cuda.is_available():
        device = torch.device('cuda:0')
    else:
        device = torch.device('cpu')

    g, node_types, edge_dists = test_graph5()
    g, node_types, edge_dists = g.to(device), node_types.to(device), edge_dists.to(device)
    bg, batch_node_types, batch_edge_dists = test_graph6()
    bg, batch_node_types, batch_edge_dists = bg.to(device), batch_node_types.to(device), \
                                             batch_edge_dists.to(device)

    # Test default setting
    gnn = SchNetGNN().to(device)
    assert gnn(g, node_types, edge_dists).shape == torch.Size([3, 64])
    assert gnn(bg, batch_node_types, batch_edge_dists).shape == torch.Size([8, 64])

    # Test configured setting
    gnn = SchNetGNN(num_node_types=5,
                    node_feats=2,
                    hidden_feats=[3],
                    cutoff=0.3).to(device)
    assert gnn(g, node_types, edge_dists).shape == torch.Size([3, 2])
    assert gnn(bg, batch_node_types, batch_edge_dists).shape == torch.Size([8, 2])

def test_mgcn_gnn():
    if torch.cuda.is_available():
        device = torch.device('cuda:0')
    else:
        device = torch.device('cpu')

    g, node_types, edge_dists = test_graph5()
    g, node_types, edge_dists = g.to(device), node_types.to(device), edge_dists.to(device)
    bg, batch_node_types, batch_edge_dists = test_graph6()
    bg, batch_node_types, batch_edge_dists = bg.to(device), batch_node_types.to(device), \
                                             batch_edge_dists.to(device)

    # Test default setting
    gnn = MGCNGNN().to(device)
    assert gnn(g, node_types, edge_dists).shape == torch.Size([3, 512])
    assert gnn(bg, batch_node_types, batch_edge_dists).shape == torch.Size([8, 512])

    # Test configured setting
    gnn = MGCNGNN(feats=2,
                  n_layers=2,
                  num_node_types=5,
                  num_edge_types=150,
                  cutoff=0.3).to(device)
    assert gnn(g, node_types, edge_dists).shape == torch.Size([3, 6])
    assert gnn(bg, batch_node_types, batch_edge_dists).shape == torch.Size([8, 6])

def test_mpnn_gnn():
    if torch.cuda.is_available():
        device = torch.device('cuda:0')
    else:
        device = torch.device('cpu')

    g, node_feats, edge_feats = test_graph3()
    g, node_feats, edge_feats = g.to(device), node_feats.to(device), edge_feats.to(device)
    bg, batch_node_feats, batch_edge_feats = test_graph4()
    bg, batch_node_feats, batch_edge_feats = bg.to(device), batch_node_feats.to(device), \
                                             batch_edge_feats.to(device)

    # Test default setting
    gnn = MPNNGNN(node_in_feats=1,
                  edge_in_feats=2).to(device)
    assert gnn(g, node_feats, edge_feats).shape == torch.Size([3, 64])
    assert gnn(bg, batch_node_feats, batch_edge_feats).shape == torch.Size([8, 64])

    # Test configured setting
    gnn = MPNNGNN(node_in_feats=1,
                  edge_in_feats=2,
                  node_out_feats=2,
                  edge_hidden_feats=2,
                  num_step_message_passing=2).to(device)
    assert gnn(g, node_feats, edge_feats).shape == torch.Size([3, 2])
    assert gnn(bg, batch_node_feats, batch_edge_feats).shape == torch.Size([8, 2])

def test_wln():
    if torch.cuda.is_available():
        device = torch.device('cuda:0')
    else:
        device = torch.device('cpu')

    g, node_feats, edge_feats = test_graph3()
    g, node_feats, edge_feats = g.to(device), node_feats.to(device), edge_feats.to(device)
    bg, batch_node_feats, batch_edge_feats = test_graph4()
    bg, batch_node_feats, batch_edge_feats = bg.to(device), batch_node_feats.to(device), \
                                             batch_edge_feats.to(device)

    # Test default setting
    gnn = WLN(node_in_feats=1,
              edge_in_feats=2).to(device)
    assert gnn(g, node_feats, edge_feats).shape == torch.Size([3, 300])
    assert gnn(bg, batch_node_feats, batch_edge_feats).shape == torch.Size([8, 300])

    # Test configured setting
    gnn = WLN(node_in_feats=1,
              edge_in_feats=2,
              node_out_feats=3,
              n_layers=1).to(device)
    assert gnn(g, node_feats, edge_feats).shape == torch.Size([3, 3])
    assert gnn(bg, batch_node_feats, batch_edge_feats).shape == torch.Size([8, 3])

if __name__ == '__main__':
    test_gcn()
    test_gat()
    test_attentive_fp_gnn()
    test_schnet_gnn()
    test_mgcn_gnn()
    test_mpnn_gnn()
    test_wln()