├── README.md
├── args.py
├── data
└── ENZYMES
│ ├── ENZYMES_A.txt
│ ├── ENZYMES_graph_indicator.txt
│ ├── ENZYMES_graph_labels.txt
│ ├── ENZYMES_node_attributes.txt
│ ├── ENZYMES_node_labels.txt
│ ├── ENZYMES_rwrs.npy
│ └── README.txt
├── dataset.py
├── img
└── mgn.png
├── model.py
├── requirements.txt
├── train.py
└── utils.py
/README.md:
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1 | # Memory-Based Graph Networks (MGN)
2 |
3 | This work introduces an efficient memory layer to jointly learn representations and coarsen the input graphs.
4 |
5 | It has been accepted at ICLR 2020:
6 |
7 | [https://openreview.net/forum?id=r1laNeBYPB](https://openreview.net/forum?id=r1laNeBYPB)
8 |
9 | [https://arxiv.org/abs/2002.09518](https://arxiv.org/abs/2002.09518)
10 |
11 |
12 |
13 |
14 |
15 | 
16 |
17 |
18 | ## Reference
19 |
20 | ```
21 | @inproceedings{
22 | Khasahmadi2020Memory-Based,
23 | title={Memory-Based Graph Networks},
24 | author={Amir Hosein Khasahmadi and Kaveh Hassani and Parsa Moradi and Leo Lee and Quaid Morris},
25 | booktitle={International Conference on Learning Representations},
26 | year={2020},
27 | url={https://openreview.net/forum?id=r1laNeBYPB}
28 | }
29 | ```
30 |
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/args.py:
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1 | import argparse
2 |
3 |
4 | def get_parser():
5 | parser = argparse.ArgumentParser(description='GMN arguments')
6 |
7 | parser.add_argument('--datadir', dest='datadir', type=str, default='data', help='Benchmark directory')
8 | parser.add_argument('--logdir', dest='logdir', type=str, default='log', help='Checkpoint and summary directory')
9 | parser.add_argument('--dataset', dest='dataset', type=str, help='Dataset name')
10 |
11 | parser.add_argument('--cuda_index', dest='cuda_index', type=str, default='1', help='GPU index')
12 | parser.add_argument('--cuda', dest='cuda', type=bool, default=True, help='Use GPU if set to True')
13 |
14 | parser.add_argument('--max-nodes', dest='max_nodes', type=int, default=1000, help='Maximum #nodes')
15 | parser.add_argument('--lr', dest='lr', type=float, default=2e-3, help='Learning rate')
16 | parser.add_argument('--clip', dest='clip', type=float, default=2.0, help='Gradient clipping')
17 | parser.add_argument('--batch_size', dest='batch_size', type=int, default=16, help='Batch size')
18 | parser.add_argument('--num_epochs', dest='num_epochs', type=int, default=2000, help='#Epochs')
19 | parser.add_argument('--dropout', dest='dropout', type=float, default=0.1, help='Dropout rate')
20 | parser.add_argument('--skip_connection', dest='skip_connection', type=bool, default=True, help='Skip connection')
21 | parser.add_argument('--patience', dest='patience', type=int, default=200, help='Patience for early stopping')
22 | parser.add_argument('--weight_decay', dest='weight_decay', type=float, default=0.0, help='Optimizer weight decay')
23 | parser.add_argument('--decay_step', dest='decay_step', type=int, default=400, help='#Epochs to decay learning rate')
24 | parser.add_argument('--batchnorm', dest='batchnorm', type=bool, default=False, help='if True batchnorm')
25 |
26 | parser.add_argument('--num_workers', dest='num_workers', type=int, default=6, help='#Data-loader workers')
27 | parser.add_argument('--input-dim', dest='input_dim', type=int, help='Input feature dimension')
28 | parser.add_argument('--hidden_dim', dest='hidden_dim', type=int, default=64, help='Hidden dimension')
29 | parser.add_argument('--output-dim', dest='output_dim', type=int, help='Output dimension')
30 | parser.add_argument('--num-classes', dest='num_classes', type=int, help='#Classes')
31 | parser.add_argument('--num_folds', dest='num_folds', type=int, default=10, help='#Folds')
32 | parser.add_argument('--fold_index', dest='fold_index', type=int, default=0, help='Index of the fold to run')
33 |
34 | parser.add_argument('--num_centroids', dest='num_centroids', type=str, default='10, 1',
35 | help='Number of centroids per layer, e.g "10, 1" indicates 10 and 1 clusters in layers 1 and 2')
36 | parser.add_argument('--cHeadsPool', dest='cHeadsPool', type=str, default='conv',
37 | help='Pooling type for cluster heads: mean, max, conv')
38 | parser.add_argument('--cluster_heads', dest='cluster_heads', type=int, default=5, help='#Heads for the cluster')
39 | parser.add_argument('--p2p', dest='p2p', type=bool, default=True,
40 | help='Point-to-point clustering. "True" for memory-read operation.')
41 | parser.add_argument('--num_clusteriter', dest='num_clusteriter', type=int, default=1,
42 | help='#Iterations for clustering')
43 | parser.add_argument('--learn_centroid', dest='learn_centroid', type=str, default='a',
44 | help='"f": fixed centroids, "c": apply unsup. loss only to centroid, '
45 | '"a": apply unsup. loss only to update both centroids and model params')
46 | parser.add_argument('--linear_block', dest='linear_block', type=bool, default=False,
47 | help='Use linear transformation between hierarchy blocks')
48 |
49 | parser.add_argument('--backward_period', dest='backward_period', type=int, default=5,
50 | help='Frequency of applying gradients from unsupervised loss (epochs)')
51 | parser.add_argument('--avg_grad', dest='avg_grad', type=bool, default=True,
52 | help='Average batch gradients for unsupervised loss')
53 |
54 | parser.add_argument('--normalize_adj', dest='normalize_adj', type=bool, default=False, help='Normalizing adjacency')
55 | parser.add_argument('--positional_hiddim', dest='positional_hiddim', type=int, default=16,
56 | help='Hidden dimension of the input positional embedding')
57 | parser.add_argument('--use_rwr', dest='use_rwr', type=bool, default=True,
58 | help='If True uses RWR as positional embeddings, otherwise uses adjacency')
59 |
60 | return parser.parse_args()
61 |
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/data/ENZYMES/ENZYMES_graph_labels.txt:
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1 | 6
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/data/ENZYMES/ENZYMES_node_labels.txt:
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559 | 1
560 | 1
561 | 1
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563 | 1
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571 | 1
572 | 1
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615 | 1
616 | 1
617 | 1
618 | 1
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620 | 1
621 | 1
622 | 1
623 | 1
624 | 2
625 | 2
626 | 2
627 | 2
628 | 2
629 | 2
630 | 2
631 | 2
632 | 2
633 | 1
634 | 1
635 | 1
636 | 1
637 | 1
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642 | 1
643 | 1
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645 | 1
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653 | 2
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664 | 2
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671 | 2
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673 | 2
674 | 2
675 | 1
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716 | 1
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732 | 2
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755 | 1
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776 | 2
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797 | 1
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800 | 1
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808 | 1
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817 | 2
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830 | 2
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832 | 2
833 | 2
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838 | 1
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840 | 1
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843 | 1
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850 | 1
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857 | 2
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878 | 1
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902 | 1
903 | 1
904 | 1
905 | 2
906 | 2
907 | 2
908 | 2
909 | 2
910 | 2
911 | 2
912 | 2
913 | 2
914 | 2
915 | 1
916 | 1
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930 | 1
931 | 1
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933 | 2
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937 | 2
938 | 1
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940 | 1
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954 | 1
955 | 2
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960 | 1
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978 | 2
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989 | 2
990 | 2
991 | 2
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994 | 1
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1013 | 2
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1022 | 2
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1024 | 2
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1109 | 1
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1111 | 1
1112 | 2
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1117 | 1
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1120 | 1
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1123 | 1
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1739 | 1
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1814 | 1
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1824 | 2
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1855 | 1
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1883 | 1
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1900 | 2
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1904 | 1
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1911 | 1
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1914 | 2
1915 | 2
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1918 | 2
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1920 | 2
1921 | 2
1922 | 1
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1928 | 2
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1930 | 2
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1932 | 1
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1940 | 2
1941 | 1
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1970 | 3
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1972 | 3
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1974 | 3
1975 | 3
1976 | 3
1977 | 3
1978 | 3
1979 | 3
1980 | 1
1981 | 1
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1992 | 1
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1995 | 2
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2002 | 2
2003 | 2
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2005 | 2
2006 | 2
2007 | 2
2008 | 2
2009 | 2
2010 | 2
2011 | 2
2012 | 2
2013 | 1
2014 | 1
2015 | 1
2016 | 1
2017 | 1
2018 | 1
2019 | 1
2020 | 1
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2041 | 2
2042 | 1
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2215 | 1
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2414 | 1
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3000 | 1
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4020 | 1
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4119 | 1
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4241 | 1
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4330 | 1
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4356 | 1
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4395 | 1
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4666 | 1
4667 | 2
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4674 | 1
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4712 | 1
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4768 | 1
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4771 | 2
4772 | 2
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4776 | 2
4777 | 2
4778 | 2
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4780 | 2
4781 | 2
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4786 | 1
4787 | 1
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4792 | 2
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4800 | 2
4801 | 2
4802 | 2
4803 | 2
4804 | 2
4805 | 2
4806 | 2
4807 | 2
4808 | 1
4809 | 1
4810 | 1
4811 | 1
4812 | 1
4813 | 2
4814 | 2
4815 | 2
4816 | 2
4817 | 2
4818 | 2
4819 | 2
4820 | 2
4821 | 2
4822 | 3
4823 | 3
4824 | 3
4825 | 3
4826 | 1
4827 | 1
4828 | 1
4829 | 1
4830 | 2
4831 | 2
4832 | 2
4833 | 2
4834 | 2
4835 | 2
4836 | 2
4837 | 2
4838 | 1
4839 | 1
4840 | 1
4841 | 1
4842 | 1
4843 | 2
4844 | 2
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4848 | 2
4849 | 2
4850 | 2
4851 | 3
4852 | 3
4853 | 3
4854 | 3
4855 | 1
4856 | 1
4857 | 1
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4860 | 1
4861 | 1
4862 | 2
4863 | 2
4864 | 2
4865 | 2
4866 | 2
4867 | 2
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4869 | 1
4870 | 1
4871 | 1
4872 | 1
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4878 | 1
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4881 | 1
4882 | 1
4883 | 2
4884 | 2
4885 | 2
4886 | 2
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4888 | 2
4889 | 2
4890 | 2
4891 | 1
4892 | 1
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4900 | 1
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4918 | 1
4919 | 2
4920 | 2
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4924 | 2
4925 | 2
4926 | 2
4927 | 2
4928 | 2
4929 | 2
4930 | 2
4931 | 2
4932 | 2
4933 | 2
4934 | 1
4935 | 1
4936 | 1
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4938 | 1
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4942 | 1
4943 | 1
4944 | 1
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4951 | 1
4952 | 1
4953 | 1
4954 | 1
4955 | 1
4956 | 1
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4960 | 1
4961 | 2
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4966 | 2
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4968 | 2
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4970 | 2
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4976 | 1
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4991 | 1
4992 | 1
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5000 | 1
5001 | 1
5002 | 2
5003 | 2
5004 | 2
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5010 | 2
5011 | 2
5012 | 2
5013 | 2
5014 | 2
5015 | 2
5016 | 2
5017 | 2
5018 | 2
5019 | 2
5020 | 1
5021 | 1
5022 | 1
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5024 | 1
5025 | 1
5026 | 1
5027 | 1
5028 | 1
5029 | 1
5030 | 1
5031 | 1
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5034 | 1
5035 | 2
5036 | 2
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5038 | 2
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5043 | 2
5044 | 1
5045 | 1
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5092 | 1
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5101 | 1
5102 | 1
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5107 | 1
5108 | 2
5109 | 2
5110 | 2
5111 | 2
5112 | 2
5113 | 2
5114 | 2
5115 | 2
5116 | 2
5117 | 1
5118 | 1
5119 | 1
5120 | 1
5121 | 1
5122 | 1
5123 | 1
5124 | 1
5125 | 1
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5128 | 1
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5145 | 2
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5162 | 2
5163 | 1
5164 | 1
5165 | 1
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5192 | 1
5193 | 2
5194 | 2
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5202 | 2
5203 | 2
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5208 | 2
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5210 | 2
5211 | 1
5212 | 1
5213 | 1
5214 | 1
5215 | 1
5216 | 1
5217 | 1
5218 | 1
5219 | 1
5220 | 1
5221 | 1
5222 | 1
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5226 | 1
5227 | 2
5228 | 2
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5230 | 2
5231 | 2
5232 | 2
5233 | 2
5234 | 2
5235 | 2
5236 | 1
5237 | 1
5238 | 1
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5240 | 1
5241 | 1
5242 | 1
5243 | 1
5244 | 1
5245 | 1
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5266 | 2
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5280 | 2
5281 | 2
5282 | 2
5283 | 2
5284 | 1
5285 | 1
5286 | 1
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5290 | 1
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5292 | 1
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5294 | 1
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5302 | 1
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5311 | 1
5312 | 2
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5320 | 2
5321 | 2
5322 | 2
5323 | 2
5324 | 2
5325 | 2
5326 | 2
5327 | 2
5328 | 1
5329 | 1
5330 | 1
5331 | 1
5332 | 1
5333 | 1
5334 | 1
5335 | 1
5336 | 1
5337 | 1
5338 | 1
5339 | 1
5340 | 1
5341 | 1
5342 | 1
5343 | 1
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5351 | 1
5352 | 2
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5360 | 2
5361 | 2
5362 | 2
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5364 | 2
5365 | 2
5366 | 2
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5368 | 2
5369 | 2
5370 | 1
5371 | 1
5372 | 1
5373 | 1
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5378 | 1
5379 | 1
5380 | 1
5381 | 1
5382 | 1
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5388 | 1
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5391 | 1
5392 | 2
5393 | 2
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5400 | 2
5401 | 2
5402 | 2
5403 | 2
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5405 | 2
5406 | 2
5407 | 2
5408 | 2
5409 | 2
5410 | 1
5411 | 1
5412 | 1
5413 | 1
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5415 | 1
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5417 | 1
5418 | 1
5419 | 1
5420 | 1
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5422 | 1
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5427 | 1
5428 | 1
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5431 | 1
5432 | 2
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5438 | 2
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5441 | 2
5442 | 2
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5445 | 2
5446 | 2
5447 | 2
5448 | 1
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5450 | 1
5451 | 1
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5453 | 1
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5455 | 1
5456 | 1
5457 | 1
5458 | 1
5459 | 1
5460 | 1
5461 | 1
5462 | 1
5463 | 1
5464 | 1
5465 | 1
5466 | 1
5467 | 1
5468 | 1
5469 | 1
5470 | 2
5471 | 2
5472 | 2
5473 | 2
5474 | 2
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5476 | 2
5477 | 2
5478 | 2
5479 | 2
5480 | 2
5481 | 2
5482 | 2
5483 | 2
5484 | 2
5485 | 2
5486 | 2
5487 | 2
5488 | 1
5489 | 1
5490 | 1
5491 | 1
5492 | 1
5493 | 1
5494 | 1
5495 | 1
5496 | 1
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5498 | 1
5499 | 1
5500 | 1
5501 | 1
5502 | 1
5503 | 1
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5513 | 1
5514 | 2
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5519 | 2
5520 | 2
5521 | 2
5522 | 2
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5524 | 2
5525 | 2
5526 | 2
5527 | 2
5528 | 2
5529 | 1
5530 | 1
5531 | 1
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5535 | 1
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5538 | 1
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5553 | 2
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5555 | 2
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5563 | 2
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5568 | 2
5569 | 2
5570 | 2
5571 | 1
5572 | 1
5573 | 1
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5592 | 1
5593 | 2
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5600 | 2
5601 | 2
5602 | 2
5603 | 2
5604 | 2
5605 | 2
5606 | 2
5607 | 2
5608 | 2
5609 | 2
5610 | 2
5611 | 1
5612 | 1
5613 | 1
5614 | 1
5615 | 1
5616 | 1
5617 | 1
5618 | 1
5619 | 1
5620 | 1
5621 | 1
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5627 | 1
5628 | 1
5629 | 1
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5631 | 1
5632 | 1
5633 | 1
5634 | 1
5635 | 1
5636 | 1
5637 | 2
5638 | 2
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5641 | 2
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5646 | 2
5647 | 2
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5650 | 2
5651 | 2
5652 | 2
5653 | 2
5654 | 2
5655 | 1
5656 | 1
5657 | 1
5658 | 1
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5660 | 1
5661 | 1
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5664 | 1
5665 | 1
5666 | 1
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5671 | 1
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5680 | 1
5681 | 1
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5689 | 1
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5697 | 1
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5699 | 1
5700 | 1
5701 | 1
5702 | 1
5703 | 1
5704 | 1
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5706 | 1
5707 | 2
5708 | 2
5709 | 2
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5712 | 2
5713 | 2
5714 | 2
5715 | 2
5716 | 2
5717 | 2
5718 | 2
5719 | 2
5720 | 2
5721 | 2
5722 | 2
5723 | 1
5724 | 1
5725 | 1
5726 | 1
5727 | 1
5728 | 1
5729 | 1
5730 | 1
5731 | 1
5732 | 2
5733 | 2
5734 | 2
5735 | 2
5736 | 2
5737 | 2
5738 | 2
5739 | 2
5740 | 2
5741 | 2
5742 | 2
5743 | 1
5744 | 1
5745 | 1
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5748 | 1
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5751 | 1
5752 | 1
5753 | 1
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5763 | 2
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5771 | 2
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5785 | 1
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5791 | 1
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5800 | 1
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5802 | 1
5803 | 1
5804 | 1
5805 | 2
5806 | 2
5807 | 2
5808 | 2
5809 | 2
5810 | 2
5811 | 2
5812 | 1
5813 | 1
5814 | 1
5815 | 1
5816 | 1
5817 | 1
5818 | 1
5819 | 1
5820 | 1
5821 | 1
5822 | 1
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5828 | 1
5829 | 1
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5841 | 1
5842 | 2
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5855 | 2
5856 | 2
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5860 | 1
5861 | 1
5862 | 1
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5871 | 1
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5881 | 2
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5887 | 2
5888 | 2
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5890 | 2
5891 | 1
5892 | 1
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5899 | 1
5900 | 1
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5911 | 2
5912 | 2
5913 | 2
5914 | 2
5915 | 2
5916 | 2
5917 | 2
5918 | 2
5919 | 2
5920 | 2
5921 | 1
5922 | 1
5923 | 1
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5925 | 1
5926 | 1
5927 | 1
5928 | 1
5929 | 1
5930 | 1
5931 | 1
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5967 | 1
5968 | 1
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6000 | 2
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6004 | 2
6005 | 2
6006 | 2
6007 | 2
6008 | 2
6009 | 2
6010 | 2
6011 | 2
6012 | 2
6013 | 2
6014 | 1
6015 | 1
6016 | 1
6017 | 1
6018 | 1
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6020 | 1
6021 | 1
6022 | 1
6023 | 1
6024 | 1
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6028 | 1
6029 | 1
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6064 | 1
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6101 | 2
6102 | 2
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6104 | 1
6105 | 1
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6107 | 1
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6110 | 1
6111 | 1
6112 | 1
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6131 | 1
6132 | 1
6133 | 1
6134 | 2
6135 | 2
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6159 | 1
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6163 | 1
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6168 | 1
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6221 | 1
6222 | 1
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6224 | 1
6225 | 1
6226 | 1
6227 | 1
6228 | 1
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6230 | 1
6231 | 1
6232 | 1
6233 | 1
6234 | 1
6235 | 1
6236 | 1
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6245 | 2
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6255 | 1
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6260 | 2
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6275 | 2
6276 | 3
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6280 | 3
6281 | 3
6282 | 3
6283 | 3
6284 | 1
6285 | 1
6286 | 1
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6288 | 1
6289 | 1
6290 | 1
6291 | 2
6292 | 2
6293 | 2
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6299 | 2
6300 | 2
6301 | 2
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6308 | 2
6309 | 1
6310 | 1
6311 | 1
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6315 | 1
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6319 | 1
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6325 | 2
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6364 | 2
6365 | 1
6366 | 1
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6370 | 1
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6372 | 1
6373 | 1
6374 | 1
6375 | 1
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6380 | 1
6381 | 1
6382 | 2
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6422 | 1
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6449 | 1
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6455 | 2
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6471 | 1
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6500 | 2
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6518 | 1
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6527 | 1
6528 | 1
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6599 | 1
6600 | 1
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6605 | 2
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6623 | 1
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6646 | 1
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6655 | 2
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6666 | 2
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6671 | 1
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6690 | 2
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6694 | 1
6695 | 1
6696 | 1
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6700 | 1
6701 | 1
6702 | 2
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6742 | 1
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6784 | 1
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6789 | 1
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6827 | 2
6828 | 1
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6878 | 1
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6942 | 1
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7018 | 2
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7028 | 2
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7036 | 1
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7054 | 1
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7123 | 2
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7125 | 2
7126 | 2
7127 | 1
7128 | 1
7129 | 1
7130 | 1
7131 | 1
7132 | 1
7133 | 1
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7135 | 1
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7137 | 1
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7146 | 2
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7161 | 1
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7184 | 1
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7210 | 2
7211 | 2
7212 | 2
7213 | 2
7214 | 2
7215 | 2
7216 | 1
7217 | 1
7218 | 1
7219 | 1
7220 | 1
7221 | 1
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7224 | 1
7225 | 1
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7227 | 1
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7230 | 1
7231 | 1
7232 | 1
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7234 | 1
7235 | 1
7236 | 2
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7241 | 2
7242 | 2
7243 | 2
7244 | 2
7245 | 2
7246 | 2
7247 | 2
7248 | 2
7249 | 1
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7260 | 1
7261 | 1
7262 | 1
7263 | 1
7264 | 1
7265 | 1
7266 | 1
7267 | 2
7268 | 2
7269 | 2
7270 | 2
7271 | 2
7272 | 2
7273 | 2
7274 | 2
7275 | 2
7276 | 2
7277 | 2
7278 | 1
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7280 | 1
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7296 | 1
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7299 | 1
7300 | 1
7301 | 1
7302 | 1
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7306 | 1
7307 | 2
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7310 | 2
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7315 | 2
7316 | 2
7317 | 1
7318 | 1
7319 | 1
7320 | 1
7321 | 1
7322 | 1
7323 | 1
7324 | 1
7325 | 1
7326 | 1
7327 | 1
7328 | 1
7329 | 1
7330 | 1
7331 | 1
7332 | 1
7333 | 1
7334 | 1
7335 | 1
7336 | 1
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7340 | 1
7341 | 2
7342 | 2
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7350 | 2
7351 | 1
7352 | 1
7353 | 1
7354 | 1
7355 | 1
7356 | 1
7357 | 1
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7359 | 1
7360 | 1
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7362 | 1
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7364 | 1
7365 | 1
7366 | 1
7367 | 1
7368 | 1
7369 | 1
7370 | 1
7371 | 1
7372 | 1
7373 | 1
7374 | 1
7375 | 1
7376 | 1
7377 | 2
7378 | 2
7379 | 2
7380 | 2
7381 | 2
7382 | 2
7383 | 2
7384 | 2
7385 | 2
7386 | 2
7387 | 1
7388 | 1
7389 | 1
7390 | 1
7391 | 1
7392 | 1
7393 | 1
7394 | 1
7395 | 1
7396 | 2
7397 | 2
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7399 | 2
7400 | 2
7401 | 2
7402 | 2
7403 | 2
7404 | 2
7405 | 2
7406 | 2
7407 | 2
7408 | 1
7409 | 1
7410 | 2
7411 | 2
7412 | 2
7413 | 2
7414 | 1
7415 | 1
7416 | 1
7417 | 1
7418 | 1
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7428 | 2
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7436 | 1
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7444 | 2
7445 | 2
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7450 | 2
7451 | 2
7452 | 2
7453 | 2
7454 | 1
7455 | 1
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7460 | 1
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7462 | 2
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7464 | 2
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7470 | 2
7471 | 2
7472 | 1
7473 | 1
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7494 | 2
7495 | 2
7496 | 2
7497 | 2
7498 | 2
7499 | 2
7500 | 2
7501 | 2
7502 | 2
7503 | 2
7504 | 2
7505 | 2
7506 | 1
7507 | 1
7508 | 1
7509 | 1
7510 | 1
7511 | 1
7512 | 1
7513 | 1
7514 | 1
7515 | 1
7516 | 1
7517 | 1
7518 | 1
7519 | 1
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7521 | 1
7522 | 1
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7524 | 1
7525 | 1
7526 | 2
7527 | 2
7528 | 2
7529 | 2
7530 | 2
7531 | 2
7532 | 2
7533 | 2
7534 | 2
7535 | 2
7536 | 2
7537 | 2
7538 | 1
7539 | 1
7540 | 1
7541 | 1
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7554 | 1
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7559 | 2
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7563 | 2
7564 | 2
7565 | 2
7566 | 2
7567 | 2
7568 | 2
7569 | 2
7570 | 2
7571 | 1
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7573 | 1
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7581 | 1
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7585 | 2
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7590 | 2
7591 | 2
7592 | 2
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7594 | 2
7595 | 2
7596 | 2
7597 | 2
7598 | 2
7599 | 1
7600 | 1
7601 | 1
7602 | 1
7603 | 1
7604 | 1
7605 | 1
7606 | 1
7607 | 1
7608 | 1
7609 | 1
7610 | 1
7611 | 1
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7614 | 1
7615 | 1
7616 | 1
7617 | 2
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7635 | 2
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7638 | 2
7639 | 1
7640 | 1
7641 | 1
7642 | 1
7643 | 1
7644 | 1
7645 | 1
7646 | 1
7647 | 1
7648 | 1
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7650 | 1
7651 | 1
7652 | 1
7653 | 1
7654 | 1
7655 | 1
7656 | 1
7657 | 1
7658 | 2
7659 | 2
7660 | 2
7661 | 2
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7666 | 2
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7668 | 2
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7671 | 2
7672 | 2
7673 | 2
7674 | 2
7675 | 2
7676 | 2
7677 | 2
7678 | 2
7679 | 2
7680 | 2
7681 | 1
7682 | 1
7683 | 1
7684 | 1
7685 | 1
7686 | 1
7687 | 1
7688 | 1
7689 | 1
7690 | 1
7691 | 1
7692 | 1
7693 | 1
7694 | 1
7695 | 1
7696 | 1
7697 | 1
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7699 | 1
7700 | 2
7701 | 2
7702 | 2
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7705 | 2
7706 | 2
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7710 | 2
7711 | 2
7712 | 2
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7715 | 2
7716 | 2
7717 | 2
7718 | 2
7719 | 2
7720 | 1
7721 | 1
7722 | 1
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7725 | 1
7726 | 1
7727 | 1
7728 | 1
7729 | 1
7730 | 1
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7759 | 2
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7777 | 1
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7791 | 2
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7800 | 2
7801 | 2
7802 | 2
7803 | 2
7804 | 2
7805 | 2
7806 | 2
7807 | 1
7808 | 1
7809 | 1
7810 | 1
7811 | 1
7812 | 1
7813 | 2
7814 | 2
7815 | 2
7816 | 2
7817 | 2
7818 | 2
7819 | 2
7820 | 2
7821 | 1
7822 | 1
7823 | 1
7824 | 1
7825 | 1
7826 | 1
7827 | 1
7828 | 1
7829 | 1
7830 | 1
7831 | 1
7832 | 1
7833 | 1
7834 | 1
7835 | 1
7836 | 1
7837 | 1
7838 | 1
7839 | 1
7840 | 1
7841 | 1
7842 | 1
7843 | 2
7844 | 2
7845 | 2
7846 | 2
7847 | 2
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7850 | 2
7851 | 2
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7853 | 1
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7855 | 1
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7857 | 1
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7876 | 1
7877 | 1
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7880 | 1
7881 | 1
7882 | 2
7883 | 2
7884 | 2
7885 | 2
7886 | 2
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7888 | 1
7889 | 1
7890 | 1
7891 | 1
7892 | 1
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7894 | 2
7895 | 2
7896 | 2
7897 | 2
7898 | 2
7899 | 2
7900 | 2
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7902 | 2
7903 | 2
7904 | 2
7905 | 2
7906 | 2
7907 | 2
7908 | 2
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7910 | 2
7911 | 2
7912 | 1
7913 | 2
7914 | 2
7915 | 2
7916 | 2
7917 | 2
7918 | 2
7919 | 2
7920 | 2
7921 | 3
7922 | 3
7923 | 3
7924 | 3
7925 | 3
7926 | 3
7927 | 3
7928 | 3
7929 | 1
7930 | 2
7931 | 2
7932 | 2
7933 | 2
7934 | 2
7935 | 2
7936 | 2
7937 | 2
7938 | 3
7939 | 3
7940 | 3
7941 | 3
7942 | 3
7943 | 3
7944 | 3
7945 | 3
7946 | 3
7947 | 1
7948 | 2
7949 | 2
7950 | 2
7951 | 2
7952 | 2
7953 | 2
7954 | 2
7955 | 2
7956 | 3
7957 | 3
7958 | 3
7959 | 3
7960 | 3
7961 | 3
7962 | 3
7963 | 1
7964 | 1
7965 | 1
7966 | 1
7967 | 1
7968 | 1
7969 | 1
7970 | 1
7971 | 1
7972 | 1
7973 | 1
7974 | 1
7975 | 1
7976 | 1
7977 | 1
7978 | 1
7979 | 1
7980 | 2
7981 | 2
7982 | 1
7983 | 1
7984 | 1
7985 | 1
7986 | 1
7987 | 1
7988 | 1
7989 | 1
7990 | 1
7991 | 1
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7995 | 1
7996 | 1
7997 | 1
7998 | 1
7999 | 2
8000 | 2
8001 | 1
8002 | 1
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8013 | 2
8014 | 2
8015 | 3
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8017 | 3
8018 | 3
8019 | 3
8020 | 3
8021 | 3
8022 | 1
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8025 | 1
8026 | 1
8027 | 1
8028 | 1
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8031 | 1
8032 | 1
8033 | 1
8034 | 1
8035 | 1
8036 | 1
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8038 | 2
8039 | 2
8040 | 2
8041 | 2
8042 | 2
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8045 | 1
8046 | 1
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8050 | 1
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8055 | 1
8056 | 1
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8060 | 1
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8062 | 1
8063 | 1
8064 | 1
8065 | 2
8066 | 2
8067 | 2
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8070 | 1
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8090 | 2
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8092 | 2
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8094 | 2
8095 | 2
8096 | 2
8097 | 1
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8101 | 1
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8110 | 1
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8112 | 1
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8116 | 2
8117 | 2
8118 | 2
8119 | 2
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8121 | 1
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8145 | 1
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8165 | 2
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8177 | 1
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8196 | 2
8197 | 2
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8200 | 2
8201 | 2
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8203 | 2
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8205 | 2
8206 | 2
8207 | 2
8208 | 1
8209 | 1
8210 | 1
8211 | 1
8212 | 1
8213 | 1
8214 | 1
8215 | 1
8216 | 1
8217 | 1
8218 | 1
8219 | 1
8220 | 1
8221 | 1
8222 | 1
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8224 | 1
8225 | 1
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8230 | 2
8231 | 2
8232 | 2
8233 | 2
8234 | 2
8235 | 2
8236 | 2
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8238 | 2
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8241 | 1
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8255 | 1
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8260 | 1
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8264 | 2
8265 | 2
8266 | 2
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8268 | 2
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8275 | 1
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8280 | 1
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8292 | 1
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8295 | 2
8296 | 2
8297 | 2
8298 | 2
8299 | 2
8300 | 2
8301 | 2
8302 | 2
8303 | 2
8304 | 2
8305 | 2
8306 | 2
8307 | 1
8308 | 1
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8310 | 1
8311 | 1
8312 | 1
8313 | 1
8314 | 1
8315 | 1
8316 | 1
8317 | 1
8318 | 1
8319 | 1
8320 | 1
8321 | 1
8322 | 1
8323 | 1
8324 | 1
8325 | 1
8326 | 1
8327 | 1
8328 | 2
8329 | 2
8330 | 2
8331 | 2
8332 | 2
8333 | 2
8334 | 2
8335 | 2
8336 | 2
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8339 | 1
8340 | 1
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8350 | 1
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8355 | 1
8356 | 1
8357 | 1
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8359 | 1
8360 | 1
8361 | 1
8362 | 1
8363 | 1
8364 | 1
8365 | 2
8366 | 2
8367 | 2
8368 | 2
8369 | 2
8370 | 2
8371 | 2
8372 | 2
8373 | 2
8374 | 2
8375 | 2
8376 | 2
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8378 | 2
8379 | 2
8380 | 2
8381 | 2
8382 | 2
8383 | 1
8384 | 1
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8386 | 1
8387 | 1
8388 | 1
8389 | 1
8390 | 1
8391 | 1
8392 | 1
8393 | 1
8394 | 1
8395 | 2
8396 | 2
8397 | 2
8398 | 2
8399 | 2
8400 | 2
8401 | 2
8402 | 2
8403 | 2
8404 | 2
8405 | 3
8406 | 3
8407 | 3
8408 | 3
8409 | 3
8410 | 3
8411 | 3
8412 | 3
8413 | 3
8414 | 3
8415 | 3
8416 | 3
8417 | 3
8418 | 3
8419 | 3
8420 | 3
8421 | 3
8422 | 3
8423 | 1
8424 | 1
8425 | 1
8426 | 1
8427 | 1
8428 | 1
8429 | 1
8430 | 1
8431 | 1
8432 | 1
8433 | 1
8434 | 1
8435 | 1
8436 | 1
8437 | 1
8438 | 1
8439 | 1
8440 | 1
8441 | 1
8442 | 1
8443 | 1
8444 | 1
8445 | 1
8446 | 1
8447 | 1
8448 | 1
8449 | 1
8450 | 1
8451 | 1
8452 | 1
8453 | 1
8454 | 1
8455 | 1
8456 | 1
8457 | 1
8458 | 1
8459 | 2
8460 | 2
8461 | 2
8462 | 2
8463 | 1
8464 | 1
8465 | 1
8466 | 1
8467 | 1
8468 | 1
8469 | 1
8470 | 1
8471 | 1
8472 | 1
8473 | 1
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8475 | 1
8476 | 1
8477 | 1
8478 | 1
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8480 | 1
8481 | 1
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8485 | 1
8486 | 1
8487 | 1
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8490 | 1
8491 | 1
8492 | 1
8493 | 1
8494 | 1
8495 | 1
8496 | 1
8497 | 1
8498 | 1
8499 | 1
8500 | 1
8501 | 1
8502 | 1
8503 | 1
8504 | 1
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8506 | 1
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8510 | 1
8511 | 1
8512 | 1
8513 | 1
8514 | 1
8515 | 1
8516 | 1
8517 | 1
8518 | 1
8519 | 1
8520 | 1
8521 | 1
8522 | 1
8523 | 1
8524 | 1
8525 | 1
8526 | 1
8527 | 2
8528 | 2
8529 | 2
8530 | 2
8531 | 1
8532 | 1
8533 | 1
8534 | 1
8535 | 1
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8538 | 1
8539 | 1
8540 | 1
8541 | 1
8542 | 1
8543 | 1
8544 | 1
8545 | 1
8546 | 1
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8548 | 1
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8552 | 1
8553 | 1
8554 | 1
8555 | 1
8556 | 1
8557 | 1
8558 | 1
8559 | 1
8560 | 1
8561 | 1
8562 | 1
8563 | 1
8564 | 1
8565 | 2
8566 | 2
8567 | 2
8568 | 2
8569 | 1
8570 | 1
8571 | 1
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8573 | 1
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8575 | 1
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8578 | 1
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8584 | 1
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8590 | 1
8591 | 1
8592 | 1
8593 | 1
8594 | 1
8595 | 2
8596 | 2
8597 | 2
8598 | 2
8599 | 2
8600 | 2
8601 | 2
8602 | 2
8603 | 2
8604 | 2
8605 | 2
8606 | 2
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8608 | 2
8609 | 2
8610 | 2
8611 | 2
8612 | 2
8613 | 1
8614 | 1
8615 | 1
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8620 | 1
8621 | 1
8622 | 1
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8624 | 1
8625 | 1
8626 | 1
8627 | 1
8628 | 1
8629 | 1
8630 | 1
8631 | 1
8632 | 1
8633 | 1
8634 | 1
8635 | 1
8636 | 1
8637 | 1
8638 | 1
8639 | 1
8640 | 1
8641 | 1
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8643 | 1
8644 | 1
8645 | 1
8646 | 2
8647 | 2
8648 | 2
8649 | 2
8650 | 2
8651 | 2
8652 | 2
8653 | 2
8654 | 2
8655 | 2
8656 | 2
8657 | 2
8658 | 2
8659 | 2
8660 | 2
8661 | 2
8662 | 2
8663 | 2
8664 | 2
8665 | 2
8666 | 2
8667 | 2
8668 | 2
8669 | 2
8670 | 2
8671 | 2
8672 | 2
8673 | 1
8674 | 1
8675 | 1
8676 | 1
8677 | 1
8678 | 1
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8680 | 1
8681 | 1
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8683 | 1
8684 | 1
8685 | 1
8686 | 1
8687 | 1
8688 | 1
8689 | 1
8690 | 1
8691 | 1
8692 | 1
8693 | 1
8694 | 1
8695 | 2
8696 | 2
8697 | 2
8698 | 2
8699 | 2
8700 | 2
8701 | 1
8702 | 1
8703 | 1
8704 | 1
8705 | 1
8706 | 1
8707 | 1
8708 | 1
8709 | 1
8710 | 1
8711 | 1
8712 | 1
8713 | 1
8714 | 1
8715 | 2
8716 | 2
8717 | 1
8718 | 1
8719 | 1
8720 | 1
8721 | 1
8722 | 1
8723 | 1
8724 | 1
8725 | 1
8726 | 1
8727 | 1
8728 | 1
8729 | 1
8730 | 1
8731 | 1
8732 | 1
8733 | 1
8734 | 1
8735 | 1
8736 | 1
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8738 | 1
8739 | 1
8740 | 1
8741 | 1
8742 | 1
8743 | 1
8744 | 1
8745 | 1
8746 | 1
8747 | 1
8748 | 1
8749 | 1
8750 | 1
8751 | 2
8752 | 2
8753 | 2
8754 | 2
8755 | 2
8756 | 2
8757 | 2
8758 | 2
8759 | 2
8760 | 2
8761 | 2
8762 | 2
8763 | 2
8764 | 2
8765 | 2
8766 | 2
8767 | 1
8768 | 1
8769 | 1
8770 | 1
8771 | 1
8772 | 1
8773 | 1
8774 | 1
8775 | 1
8776 | 1
8777 | 1
8778 | 1
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8780 | 1
8781 | 2
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8800 | 2
8801 | 2
8802 | 2
8803 | 2
8804 | 2
8805 | 2
8806 | 2
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8808 | 2
8809 | 2
8810 | 2
8811 | 2
8812 | 2
8813 | 2
8814 | 2
8815 | 2
8816 | 2
8817 | 2
8818 | 2
8819 | 1
8820 | 1
8821 | 1
8822 | 1
8823 | 1
8824 | 1
8825 | 1
8826 | 1
8827 | 1
8828 | 1
8829 | 1
8830 | 1
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8833 | 2
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8857 | 2
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8867 | 1
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9002 | 1
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9016 | 2
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9043 | 1
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9120 | 1
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9182 | 1
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9242 | 1
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9338 | 1
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9354 | 2
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9392 | 1
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9516 | 1
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9764 | 1
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10339 | 1
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10363 | 1
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11401 | 2
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11407 | 1
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11488 | 2
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11490 | 2
11491 | 1
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11591 | 2
11592 | 2
11593 | 1
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11595 | 1
11596 | 1
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11599 | 1
11600 | 1
11601 | 1
11602 | 1
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11608 | 1
11609 | 2
11610 | 2
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11614 | 2
11615 | 1
11616 | 1
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11650 | 1
11651 | 1
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11653 | 1
11654 | 1
11655 | 1
11656 | 1
11657 | 1
11658 | 1
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11660 | 1
11661 | 2
11662 | 2
11663 | 2
11664 | 2
11665 | 2
11666 | 2
11667 | 2
11668 | 2
11669 | 1
11670 | 1
11671 | 1
11672 | 1
11673 | 1
11674 | 1
11675 | 1
11676 | 1
11677 | 1
11678 | 1
11679 | 1
11680 | 1
11681 | 1
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11689 | 1
11690 | 1
11691 | 1
11692 | 1
11693 | 1
11694 | 1
11695 | 1
11696 | 1
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11700 | 1
11701 | 2
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11735 | 1
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11761 | 2
11762 | 1
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11764 | 1
11765 | 1
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11770 | 1
11771 | 1
11772 | 2
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11791 | 2
11792 | 2
11793 | 2
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11795 | 2
11796 | 1
11797 | 1
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11799 | 1
11800 | 1
11801 | 1
11802 | 1
11803 | 1
11804 | 1
11805 | 1
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11810 | 1
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11824 | 1
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11850 | 1
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11871 | 2
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11875 | 2
11876 | 1
11877 | 1
11878 | 1
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11880 | 1
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11900 | 2
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11904 | 1
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11918 | 2
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11922 | 2
11923 | 1
11924 | 1
11925 | 1
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11934 | 2
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11943 | 1
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11963 | 1
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11996 | 2
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11999 | 2
12000 | 2
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12005 | 1
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12047 | 1
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12083 | 1
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12202 | 1
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15373 | 1
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15482 | 1
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17018 | 1
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17041 | 1
17042 | 2
17043 | 2
17044 | 2
17045 | 2
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17048 | 2
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17050 | 2
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17052 | 2
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17054 | 2
17055 | 2
17056 | 2
17057 | 2
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17059 | 2
17060 | 2
17061 | 2
17062 | 1
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17092 | 2
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17094 | 2
17095 | 2
17096 | 2
17097 | 2
17098 | 2
17099 | 2
17100 | 2
17101 | 2
17102 | 1
17103 | 1
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17146 | 1
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17148 | 1
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17159 | 1
17160 | 1
17161 | 1
17162 | 1
17163 | 1
17164 | 1
17165 | 1
17166 | 1
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17170 | 2
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17180 | 2
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17183 | 2
17184 | 2
17185 | 2
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17188 | 1
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17190 | 1
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17198 | 1
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17203 | 1
17204 | 1
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17211 | 2
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17213 | 2
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17219 | 2
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17225 | 2
17226 | 2
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17230 | 2
17231 | 1
17232 | 1
17233 | 1
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17235 | 1
17236 | 1
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17238 | 1
17239 | 1
17240 | 1
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17243 | 1
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17259 | 2
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17262 | 2
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17264 | 2
17265 | 2
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17268 | 2
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17270 | 2
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17272 | 1
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17275 | 1
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17280 | 1
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17292 | 1
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17294 | 1
17295 | 1
17296 | 1
17297 | 1
17298 | 1
17299 | 1
17300 | 1
17301 | 1
17302 | 1
17303 | 2
17304 | 2
17305 | 2
17306 | 2
17307 | 2
17308 | 2
17309 | 2
17310 | 2
17311 | 2
17312 | 2
17313 | 2
17314 | 2
17315 | 2
17316 | 2
17317 | 2
17318 | 2
17319 | 2
17320 | 2
17321 | 1
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17323 | 1
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17325 | 1
17326 | 1
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17328 | 1
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17330 | 1
17331 | 1
17332 | 1
17333 | 1
17334 | 1
17335 | 1
17336 | 1
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17355 | 1
17356 | 1
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17361 | 1
17362 | 1
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17364 | 1
17365 | 2
17366 | 2
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17368 | 2
17369 | 2
17370 | 2
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17372 | 2
17373 | 2
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17375 | 2
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17380 | 2
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17393 | 2
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17395 | 2
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17399 | 2
17400 | 2
17401 | 3
17402 | 3
17403 | 3
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17405 | 1
17406 | 1
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17410 | 1
17411 | 1
17412 | 1
17413 | 1
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17415 | 1
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17433 | 2
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17448 | 2
17449 | 1
17450 | 1
17451 | 1
17452 | 1
17453 | 1
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17455 | 1
17456 | 1
17457 | 1
17458 | 2
17459 | 2
17460 | 2
17461 | 2
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17471 | 2
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17478 | 2
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17480 | 3
17481 | 3
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17488 | 3
17489 | 3
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17491 | 1
17492 | 1
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17500 | 1
17501 | 2
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17531 | 3
17532 | 1
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17562 | 3
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17571 | 3
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17573 | 1
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17610 | 3
17611 | 3
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17614 | 3
17615 | 3
17616 | 3
17617 | 1
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17656 | 1
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17680 | 2
17681 | 1
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17688 | 2
17689 | 2
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17701 | 2
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17705 | 2
17706 | 1
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17710 | 1
17711 | 1
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17713 | 1
17714 | 2
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17732 | 1
17733 | 1
17734 | 1
17735 | 1
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17781 | 2
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17784 | 1
17785 | 1
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17791 | 1
17792 | 1
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17795 | 2
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17825 | 1
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17827 | 1
17828 | 1
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17870 | 1
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17878 | 1
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17880 | 1
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17891 | 2
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17899 | 2
17900 | 2
17901 | 1
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17904 | 1
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17927 | 1
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17953 | 1
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18005 | 1
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18012 | 1
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18055 | 1
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18093 | 1
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18095 | 1
18096 | 1
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18100 | 1
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18103 | 1
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18125 | 2
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18130 | 1
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18157 | 1
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18265 | 2
18266 | 2
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18269 | 2
18270 | 2
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18272 | 2
18273 | 2
18274 | 1
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18276 | 1
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18284 | 2
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18290 | 2
18291 | 2
18292 | 2
18293 | 1
18294 | 1
18295 | 1
18296 | 1
18297 | 1
18298 | 1
18299 | 1
18300 | 1
18301 | 1
18302 | 2
18303 | 2
18304 | 2
18305 | 2
18306 | 2
18307 | 1
18308 | 1
18309 | 1
18310 | 1
18311 | 1
18312 | 1
18313 | 1
18314 | 1
18315 | 2
18316 | 2
18317 | 2
18318 | 2
18319 | 2
18320 | 1
18321 | 1
18322 | 1
18323 | 1
18324 | 1
18325 | 1
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18328 | 2
18329 | 2
18330 | 2
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18332 | 2
18333 | 1
18334 | 1
18335 | 1
18336 | 1
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18340 | 1
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18364 | 2
18365 | 2
18366 | 2
18367 | 2
18368 | 2
18369 | 2
18370 | 2
18371 | 2
18372 | 2
18373 | 2
18374 | 2
18375 | 2
18376 | 2
18377 | 1
18378 | 1
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18380 | 1
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18382 | 1
18383 | 1
18384 | 1
18385 | 1
18386 | 1
18387 | 1
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/data/ENZYMES/ENZYMES_rwrs.npy:
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https://raw.githubusercontent.com/amirkhas/GraphMemoryNet/5c6c639941a396858694f3f23c8d7d2e41c61864/data/ENZYMES/ENZYMES_rwrs.npy
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/data/ENZYMES/README.txt:
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1 | README for dataset ENZYMES
2 |
3 |
4 | === Usage ===
5 |
6 | This folder contains the following comma separated text files
7 | (replace DS by the name of the dataset):
8 |
9 | n = total number of nodes
10 | m = total number of edges
11 | N = number of graphs
12 |
13 | (1) DS_A.txt (m lines)
14 | sparse (block diagonal) adjacency matrix for all graphs,
15 | each line corresponds to (row, col) resp. (node_id, node_id)
16 |
17 | (2) DS_graph_indicator.txt (n lines)
18 | column vector of graph identifiers for all nodes of all graphs,
19 | the value in the i-th line is the graph_id of the node with node_id i
20 |
21 | (3) DS_graph_labels.txt (N lines)
22 | class labels for all graphs in the dataset,
23 | the value in the i-th line is the class label of the graph with graph_id i
24 |
25 | (4) DS_node_labels.txt (n lines)
26 | column vector of node labels,
27 | the value in the i-th line corresponds to the node with node_id i
28 |
29 | There are OPTIONAL files if the respective information is available:
30 |
31 | (5) DS_edge_labels.txt (m lines; same size as DS_A_sparse.txt)
32 | labels for the edges in DS_A_sparse.txt
33 |
34 | (6) DS_edge_attributes.txt (m lines; same size as DS_A.txt)
35 | attributes for the edges in DS_A.txt
36 |
37 | (7) DS_node_attributes.txt (n lines)
38 | matrix of node attributes,
39 | the comma seperated values in the i-th line is the attribute vector of the node with node_id i
40 |
41 | (8) DS_graph_attributes.txt (N lines)
42 | regression values for all graphs in the dataset,
43 | the value in the i-th line is the attribute of the graph with graph_id i
44 |
45 |
46 | === Description ===
47 |
48 | ENZYMES is a dataset of protein tertiary structures obtained from (Borgwardt et al., 2005)
49 | consisting of 600 enzymes from the BRENDA enzyme database (Schomburg et al., 2004).
50 | In this case the task is to correctly assign each enzyme to one of the 6 EC top-level
51 | classes.
52 |
53 |
54 | === Previous Use of the Dataset ===
55 |
56 | Feragen, A., Kasenburg, N., Petersen, J., de Bruijne, M., Borgwardt, K.M.: Scalable
57 | kernels for graphs with continuous attributes. In: C.J.C. Burges, L. Bottou, Z. Ghahra-
58 | mani, K.Q. Weinberger (eds.) NIPS, pp. 216-224 (2013)
59 |
60 | Neumann, M., Garnett R., Bauckhage Ch., Kersting K.: Propagation Kernels: Efficient Graph
61 | Kernels from Propagated Information. Under review at MLJ.
62 |
63 |
64 | === References ===
65 |
66 | K. M. Borgwardt, C. S. Ong, S. Schoenauer, S. V. N. Vishwanathan, A. J. Smola, and H. P.
67 | Kriegel. Protein function prediction via graph kernels. Bioinformatics, 21(Suppl 1):i47–i56,
68 | Jun 2005.
69 |
70 | I. Schomburg, A. Chang, C. Ebeling, M. Gremse, C. Heldt, G. Huhn, and D. Schomburg. Brenda,
71 | the enzyme database: updates and major new developments. Nucleic Acids Research, 32D:431–433, 2004.
72 |
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/dataset.py:
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1 | import os
2 | import re
3 | import torch
4 | import random
5 | import numpy as np
6 | import networkx as nx
7 | import torch.utils.data
8 | from collections import Counter
9 | from multiprocessing import Pool, cpu_count
10 | from utils import compute_rwr, normalize_adjacency
11 |
12 |
13 | # This class is partly borrowed from https://github.com/RexYing/diffpool
14 | class GraphSampler(torch.utils.data.Dataset):
15 | def __init__(self, graphs, max_nodes, normalize=False):
16 | self.adjs = []
17 | self.features = []
18 | self.rwrs = []
19 | self.labels = []
20 | self.max_nodes = max_nodes
21 | self.feat_dim = len(graphs[0].nodes[list(graphs[0].nodes.keys())[0]]['feat'])
22 |
23 | for graph in graphs:
24 | num_nodes = graph.number_of_nodes()
25 |
26 | adj = np.array(nx.to_numpy_matrix(graph))
27 | if normalize:
28 | adj = normalize_adjacency(adj)
29 | self.adjs.append(adj)
30 |
31 | self.labels.append(graph.graph['label'])
32 |
33 | feat = np.zeros((self.max_nodes, self.feat_dim), dtype=float)
34 | feat[:num_nodes] = np.array(list(nx.get_node_attributes(graph, 'feat').values()))[:]
35 | self.features.append(feat)
36 |
37 | rwr = np.zeros((self.max_nodes, self.max_nodes), dtype=float)
38 | src_array = np.array(list(nx.get_node_attributes(graph, 'rwr').values()))[:]
39 | rwr[:src_array.shape[0], :src_array.shape[0]] = src_array
40 | self.rwrs.append(-np.sort(-rwr, axis=1))
41 |
42 | self.feat_dim = self.features[0].shape[1]
43 |
44 | def __len__(self):
45 | return len(self.adjs)
46 |
47 | def __getitem__(self, idx):
48 | adj = self.adjs[idx]
49 | num_nodes = adj.shape[0]
50 | adj_padded = np.zeros((self.max_nodes, self.max_nodes))
51 | adj_padded[:num_nodes, :num_nodes] = adj[:]
52 |
53 | return {'adj': adj_padded,
54 | 'feats': self.features[idx].copy(),
55 | 'rwr': self.rwrs[idx].copy(),
56 | 'label': self.labels[idx],
57 | 'num_nodes': num_nodes}
58 |
59 |
60 | class Dataset(object):
61 | def __init__(self, name, max_nodes, num_folds):
62 | self.name = name
63 | self.train = None
64 | self.val = None
65 | self.batch_size = None
66 | self.num_folds = num_folds
67 | self.num_workers = 0
68 |
69 | self.graphs = self.load(name, max_nodes)
70 | random.Random(314).shuffle(self.graphs)
71 | self.num_class = len(set([graph.graph['label'] for graph in self.graphs]))
72 | self.max_nodes = max([graph.number_of_nodes() for graph in self.graphs])
73 | self.feat_dim = len(self.graphs[0].nodes[list(self.graphs[0].nodes.keys())[0]]['feat'])
74 |
75 | def process(self, batch_size, val_idx, normalize_adj):
76 | self.batch_size = batch_size
77 | val_size = len(self.graphs) // self.num_folds
78 | train_graphs = self.graphs[:val_idx * val_size]
79 |
80 | if val_idx < self.num_folds - 1:
81 | train_graphs = train_graphs + self.graphs[(val_idx + 1) * val_size:]
82 |
83 | val_graphs = self.graphs[val_idx * val_size: (val_idx + 1) * val_size]
84 |
85 | dataset_sampler = GraphSampler(graphs=train_graphs, max_nodes=self.max_nodes, normalize=normalize_adj)
86 |
87 | self.train = torch.utils.data.DataLoader(
88 | dataset_sampler,
89 | batch_size=self.batch_size,
90 | shuffle=True,
91 | pin_memory=True,
92 | num_workers=self.num_workers)
93 |
94 | dataset_sampler = GraphSampler(graphs=val_graphs, max_nodes=self.max_nodes, normalize=normalize_adj)
95 |
96 | self.val = torch.utils.data.DataLoader(
97 | dataset_sampler,
98 | batch_size=self.batch_size,
99 | shuffle=False,
100 | pin_memory=True,
101 | num_workers=self.num_workers)
102 |
103 | def stat(self):
104 | num_nodes, num_edges = zip(*[(g.number_of_nodes(), g.number_of_edges()) for g in self.graphs])
105 | return dict(
106 | nodes=dict(
107 | min=np.min(num_nodes),
108 | max=np.max(num_nodes),
109 | mean=np.mean(num_nodes),
110 | sd=np.std(num_nodes),
111 | ),
112 | edges=dict(
113 | min=np.min(num_edges),
114 | max=np.max(num_edges),
115 | mean=np.mean(num_edges),
116 | sd=np.std(num_edges),
117 | ))
118 |
119 | @staticmethod
120 | def download(dataset):
121 | basedir = os.path.dirname(os.path.abspath(__file__))
122 | datadir = os.path.join(basedir, 'data', dataset)
123 | if not os.path.exists(datadir):
124 | print(f'Downloading {dataset} dataset ....')
125 | os.makedirs(datadir)
126 | url = 'https://ls11-www.cs.tu-dortmund.de/people/morris/graphkerneldatasets/{0}.zip'.format(dataset)
127 | zipfile = os.path.basename(url)
128 | os.system('wget {0}; unzip {1}'.format(url, zipfile))
129 | os.system('mv {0}/* {1}'.format(dataset, datadir))
130 | os.system('rm -r {0}'.format(dataset))
131 | os.system('rm {0}'.format(zipfile))
132 |
133 | # This function is partly borrowed from https://github.com/RexYing/diffpool
134 | @staticmethod
135 | def load(dataset, max_nodes=1000):
136 | Dataset.download(dataset)
137 | src = os.path.join(os.path.dirname(__file__), 'data')
138 | prefix = os.path.join(src, dataset, dataset)
139 |
140 | with open('{0}_graph_indicator.txt'.format(prefix), 'r') as f:
141 | graph_node_dict = {idx + 1: int(line.strip('\n')) for idx, line in enumerate(f)}
142 | max_nodes = min(Counter(graph_node_dict.values()).most_common(1)[0][1], max_nodes)
143 |
144 | if os.path.exists('{0}_node_labels.txt'.format(prefix)):
145 | with open('{0}_node_labels.txt'.format(prefix), 'r') as f:
146 | node_labels = [int(line.strip('\n')) - 1 for line in f]
147 | num_unique_node_labels = max(node_labels) + 1
148 | else:
149 | print('No node labels')
150 |
151 | node_attrs = []
152 | if os.path.exists('{0}_node_attributes.txt'.format(prefix)):
153 | with open('{0}_node_attributes.txt'.format(prefix), 'r') as f:
154 | node_attrs = np.array(
155 | [np.array([float(attr) for attr in re.split("[,\s]+", line.strip("\s\n")) if attr])
156 | for line in f])
157 | node_attrs -= np.mean(node_attrs, axis=0)
158 | node_attrs /= np.std(node_attrs, axis=0)
159 | else:
160 | print('No node attributes')
161 |
162 | with open('{0}_graph_labels.txt'.format(prefix), 'r') as f:
163 | graph_labels = [int(line.strip('\n')) for line in f]
164 | unique_labels = set(graph_labels)
165 | label_idx_dict = {val: idx for idx, val in enumerate(unique_labels)}
166 | graph_labels = np.array([label_idx_dict[l] for l in graph_labels])
167 |
168 | adj_list = {idx: [] for idx in range(1, len(graph_labels) + 1)}
169 | index_graph = {idx: [] for idx in range(1, len(graph_labels) + 1)}
170 | with open('{0}_A.txt'.format(prefix), 'r') as f:
171 | for line in f:
172 | u, v = tuple(map(int, line.strip('\n').split(',')))
173 | adj_list[graph_node_dict[u]].append((u, v))
174 | index_graph[graph_node_dict[u]] += [u, v]
175 |
176 | for k in index_graph.keys():
177 | index_graph[k] = [u - 1 for u in set(index_graph[k])]
178 |
179 | graphs = []
180 | for idx in range(1, 1 + len(adj_list)):
181 | graph = nx.from_edgelist(adj_list[idx])
182 | if graph.number_of_nodes() > max_nodes:
183 | continue
184 |
185 | graph.graph['label'] = graph_labels[idx - 1]
186 | for u in graph.nodes():
187 | if len(node_labels) > 0:
188 | node_label_one_hot = [0] * num_unique_node_labels
189 | node_label = node_labels[u - 1]
190 | node_label_one_hot[node_label] = 1
191 | graph.nodes[u]['label'] = node_label_one_hot
192 | if len(node_attrs) > 0:
193 | graph.nodes[u]['feat'] = node_attrs[u - 1]
194 | if len(node_attrs) > 0:
195 | graph.graph['feat_dim'] = node_attrs[0].shape[0]
196 |
197 | mapping = {node: node_idx for node_idx, node in enumerate(graph.nodes())}
198 | graphs.append(nx.relabel_nodes(graph, mapping))
199 |
200 | if os.path.exists('{0}_rwrs.npy'.format(prefix)):
201 | rwrs = np.load('{0}_rwrs.npy'.format(prefix), allow_pickle=True)
202 | else:
203 | pool = Pool(cpu_count())
204 | rwrs = pool.map(compute_rwr, graphs)
205 | np.save('{0}_rwrs.npy'.format(prefix), rwrs)
206 |
207 | if os.path.exists('{0}_rwrs.npy'.format(prefix)):
208 | for graph_idx, graph in enumerate(graphs):
209 | assert graph.number_of_nodes() == len(rwrs[graph_idx])
210 | for node_idx, u in enumerate(graph.nodes()):
211 | graph.nodes[u]['rwr'] = rwrs[graph_idx][node_idx]
212 |
213 | if 'feat_dim' in graphs[0].graph:
214 | pass
215 | elif 'label' in graphs[0].node[0]:
216 | for graph in graphs:
217 | for u in graph.nodes():
218 | graph.node[u]['feat'] = np.array(graph.node[u]['label'])
219 | else:
220 | input_dim = 10
221 | for graph in graphs:
222 | feat_dict = {idx: {'feat': np.ones(input_dim, dtype=float)} for idx in graph.nodes()}
223 | nx.set_node_attributes(graph, feat_dict)
224 |
225 | return graphs
226 |
227 |
228 | if __name__ == '__main__':
229 | datasets = ('ENZYMES', 'DD', 'REDDIT-MULTI-12K', 'COLLAB', 'PROTEINS_full')
230 | epoch_num = 3
231 | num_folds = 10
232 | ds = Dataset(name=datasets[0], max_nodes=1000, num_folds=num_folds)
233 |
234 | for k in range(num_folds):
235 | ds.process(batch_size=20, val_idx=k, normalize_adj=False)
236 | for epoch in range(epoch_num):
237 | print('Epoch {0} --------------------'.format(epoch))
238 | for batch_idx, batch in enumerate(ds.train):
239 | assert len(batch['feats'][0][0]) == ds.feat_dim, '{0}-{1}'.format(len(batch['feats'][0]), ds.feat_dim)
240 | print('Train', batch_idx, len(batch['feats']), batch['feats'].shape)
241 | for batch_idx, batch in enumerate(ds.val):
242 | assert len(batch['feats'][0][0]) == ds.feat_dim, '{0}-{1}'.format(len(batch['feats'][0]), ds.feat_dim)
243 | print('Validation', batch_idx, len(batch['feats']), batch['feats'].shape)
244 |
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/img/mgn.png:
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https://raw.githubusercontent.com/amirkhas/GraphMemoryNet/5c6c639941a396858694f3f23c8d7d2e41c61864/img/mgn.png
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/model.py:
--------------------------------------------------------------------------------
1 | import torch
2 | import numpy as np
3 | import torch.nn as nn
4 | import torch.nn.functional as F
5 |
6 |
7 | class GMN(nn.Module):
8 | """Dense version of GMN."""
9 | def __init__(self, alpha, e_out, args, max_nodes, prior_centroids=None):
10 | super(GMN, self).__init__()
11 | self.args = args
12 | self.e_out = e_out
13 | self.fc = nn.Linear(args.hidden_dim, 2)
14 | self.bn2 = torch.nn.BatchNorm1d(args.output_dim + args.positional_hiddim)
15 | self.total_cluster_layers = len(args.num_centroids) - 1
16 | self.total_centroids = sum(self.args.num_centroids)
17 |
18 | w = torch.empty(1, args.output_dim + e_out)
19 |
20 | for i in range(args.hidden_dim):
21 | if i == 0:
22 | ref_points = nn.init.xavier_uniform_(w, gain=2)
23 | else:
24 | ref_points = torch.cat((ref_points, nn.init.xavier_uniform_(w, gain=2)), dim=0)
25 | self.ref_points = ref_points
26 |
27 | if args.cuda:
28 | self.ref_points = self.ref_points.cuda()
29 |
30 | self.q = [0] * self.args.cluster_heads
31 | self.p = [0] * self.args.cluster_heads
32 | self.q_adj = [0] * self.args.cluster_heads
33 | self.new_adj = [0] * self.args.cluster_heads
34 | self.new_feat = [0] * self.args.cluster_heads
35 |
36 | if prior_centroids is None:
37 | self.centroids = \
38 | nn.Parameter(2 * torch.rand(
39 | self.args.cluster_heads,
40 | (self.total_centroids - 1) * (self.args.hidden_dim // 2 + self.args.positional_hiddim)) - 1)
41 | else:
42 | self.centroids = nn.Parameter(prior_centroids)
43 |
44 | self.centroids.requires_grad = True
45 | self.last_layer_dnn = nn.Linear(self.args.hidden_dim // 2 + args.positional_hiddim, args.num_classes)
46 | self.lower_dimension_last = nn.Linear(args.hidden_dim, args.output_dim)
47 | self.hard_loss = torch.Tensor([0])
48 | self.headConv = nn.Parameter(torch.zeros(size=(self.args.cluster_heads, 1)))
49 | nn.init.xavier_uniform_(self.headConv.data, gain=1.414)
50 | self.adjlayer = nn.Linear(max_nodes, args.positional_hiddim)
51 | self.wm1 = nn.Linear(args.input_dim, args.hidden_dim)
52 | self.wm2 = nn.Linear(args.hidden_dim, self.args.hidden_dim // 2)
53 | self.leakyrelu = nn.LeakyReLU(alpha)
54 | self.wm21 = nn.Linear(args.hidden_dim // 2 + args.positional_hiddim,
55 | args.hidden_dim // 2 + args.positional_hiddim)
56 | self.xblocklinear = nn.Linear(args.input_dim + args.positional_hiddim, args.input_dim + args.positional_hiddim)
57 |
58 | def forward(self, x_node, adj, epoch, graph_sizes, c_layer, master_node_flag):
59 | self.master_node_flag = master_node_flag
60 | if self.master_node_flag: # Creating the super node connected to every node
61 | master_adj, master_feat = adj.cuda(), x_node.cuda()
62 |
63 | # we need it only for the first layer
64 | if c_layer == 0:
65 | graph_sizes = torch.LongTensor(graph_sizes)
66 | # size : same az p
67 | aranger = torch.arange(adj.shape[1]).view(1, 1, -1).\
68 | repeat(adj.shape[0], self.args.num_centroids[c_layer], 1)
69 | # size: same az p
70 | graph_broad = graph_sizes.view(-1, 1, 1).repeat(1, self.args.num_centroids[c_layer], adj.shape[1])
71 | if self.args.cuda:
72 | aranger = aranger.cuda()
73 | graph_broad = graph_broad.cuda()
74 | self.centroids = self.centroids.cuda()
75 | self.mask = aranger < graph_broad
76 | else:
77 | self.mask = None
78 |
79 | if self.master_node_flag:
80 | new_adj, new_feat, hardening_loss, h_prime = self.query(master_feat, master_adj, c_layer)
81 | else:
82 | new_adj, new_feat, hardening_loss, points = self.query(x_node, adj, c_layer)
83 |
84 | if not master_node_flag: # Updating the centroids as well
85 | self.centroids.requires_grad = True
86 | return self.centroids, hardening_loss, new_adj, new_feat, points
87 | else:
88 | self.centroids.requires_grad = False
89 | if (epoch + 1) % self.args.backward_period:
90 | self.centroids.requires_grad = True
91 | h_prime = self.last_layer_dnn(torch.mean(h_prime, 1))
92 | return self.centroids, hardening_loss, new_adj, new_feat, h_prime
93 |
94 | def query(self, x_node, adj, cluster_layer_num):
95 | if cluster_layer_num == 0:
96 | x_node = self.leakyrelu(F.dropout(self.wm1(x_node), p=self.args.dropout, training=self.training))
97 | x_node = self.leakyrelu(F.dropout(self.wm2(x_node), p=self.args.dropout, training=self.training))
98 | adj_feat = self.leakyrelu(F.dropout(self.adjlayer(adj), p=self.args.dropout, training=self.training))
99 | h_prime = torch.cat((x_node, adj_feat), 2)
100 | else:
101 | h_prime = self.leakyrelu(F.dropout(self.wm21(x_node), p=self.args.dropout, training=self.training))
102 |
103 | if self.master_node_flag:
104 | return adj, x_node, self.hard_loss, h_prime
105 | else:
106 | if self.args.batchnorm:
107 | h_prime = self.bn2(h_prime.transpose(1, 2)).transpose(1, 2)
108 | else:
109 | h_prime = torch.squeeze(h_prime)
110 | new_adj, __, new_feat = self.cluster_block(h_prime, adj, cluster_layer_num)
111 | return new_adj, new_feat, self.hard_loss, h_prime
112 |
113 | def cluster_block(self, x, adj, cluster_layer_num):
114 | """ This function calculates the assignment matrix for keys (batch_centroids) and queries (points) """
115 | cumsum = np.cumsum(self.args.num_centroids)
116 | cumsum = np.insert(cumsum, 0, 0)
117 | batch_centroids = \
118 | self.centroids[:,
119 | cumsum[cluster_layer_num] * (self.args.hidden_dim // 2 + self.args.positional_hiddim):
120 | cumsum[cluster_layer_num + 1] * (self.args.hidden_dim // 2 + self.args.positional_hiddim)]
121 | batch_centroids = torch.unsqueeze(
122 | batch_centroids.view(self.args.cluster_heads, -1,
123 | (self.args.hidden_dim // 2 + self.args.positional_hiddim)), 0).\
124 | repeat(x.shape[0], 1, 1, 1)
125 |
126 | # size: [batch_szie, centers, graphsize, feat]
127 | points = torch.unsqueeze(x, 1).repeat(1, batch_centroids.shape[1], 1, 1)
128 | # size: [batch_szie, nHeads, centers, graphsize, feat]
129 | points = torch.unsqueeze(points, 2).repeat(1, 1, batch_centroids.shape[2], 1, 1)
130 | # same size az points
131 | batch_centroids_broad = torch.unsqueeze(batch_centroids, 3).repeat(1, 1, 1, points.shape[3], 1)
132 | if self.args.cuda:
133 | batch_centroids_broad = batch_centroids_broad.cuda()
134 |
135 | # size [batch_size, cHeads, centrs, graphsize]
136 | dist = torch.sum(torch.abs(points - batch_centroids_broad) ** 2, 4)
137 | if self.mask is not None:
138 | self.mask_broad = torch.unsqueeze(self.mask, 1).repeat(1, self.args.cluster_heads, 1, 1)
139 | m = torch.tensor(self.mask_broad, dtype=torch.float32)
140 | dist = dist * m.cuda()
141 |
142 | nu = 1 # this is a hyperparameter, same as the one in the taxonomy paper
143 | q = torch.pow((1 + dist / nu), -(nu + 1) / 2)
144 | denominator = torch.unsqueeze(torch.sum(q, 2), 2)
145 | q = q / denominator # size: [batch, nHeads, centers, graphsize
146 |
147 | if self.mask is not None:
148 | self.mask_broad = torch.unsqueeze(self.mask, 1).repeat(1, self.args.cluster_heads, 1, 1)
149 | m = torch.tensor(self.mask_broad, dtype=torch.float32)
150 | q = q * m.cuda()
151 |
152 | if self.args.cluster_heads > 1:
153 | if self.args.cHeadsPool == 'mean':
154 | q = torch.mean(q, 1)
155 | elif self.args.cHeadsPool == 'max':
156 | q, _ = torch.max(q, 1)
157 | elif self.args.cHeadsPool == 'conv':
158 | q = q.permute(0, 3, 2, 1)
159 | q = torch.matmul(q, self.headConv)
160 | q = torch.squeeze(q.permute(0, 3, 2, 1))
161 |
162 | # Sums to one for all of the nodes
163 | q = torch.softmax(q, 1)
164 | if self.mask is not None:
165 | m = torch.tensor(self.mask, dtype=torch.float32).cuda()
166 | q = q * m
167 | else:
168 | q = torch.squeeze(q)
169 |
170 | # Hard loss after convolution
171 | p = torch.pow(q, 2) / torch.unsqueeze(torch.sum(q, 2), 2)
172 | denominator = torch.sum(p, 1)
173 |
174 | if self.mask is not None:
175 | m = torch.squeeze(m)
176 | denominator[~self.mask[:, 0, :]] = 1.
177 |
178 | denominator = torch.unsqueeze(denominator, 1)
179 | p = p / denominator
180 |
181 | if self.mask is not None:
182 | p = p + 1 - m.cuda()
183 | q = q + 1 - m.cuda()
184 | hard_loss2 = p * torch.log(p / q)
185 | hard_loss2[~self.mask] = 0
186 | self.hard_loss = 100 * torch.sum(hard_loss2)
187 | q = q - 1 + m.cuda()
188 |
189 | q_adj = torch.matmul(q, adj)
190 | new_adj = torch.matmul(q_adj, q.transpose(1, 2))
191 |
192 | if self.args.p2p:
193 | if self.master_node_flag:
194 | new_adj[:, 0:-1, :] = 0.
195 | else:
196 | dg = torch.diag(torch.ones(new_adj.shape[1]))
197 | new_adj = torch.unsqueeze(dg, 0).repeat(new_adj.shape[0], 1, 1).cuda()
198 |
199 | new_feat = torch.matmul(q, x)
200 |
201 | if self.args.linear_block:
202 | new_feat = torch.relu_(self.xblocklinear(new_feat))
203 |
204 | return new_adj, q, new_feat
205 |
206 | @staticmethod
207 | def loss(y_pred, label):
208 | return F.cross_entropy(y_pred, label, reduction='mean')
209 |
--------------------------------------------------------------------------------
/requirements.txt:
--------------------------------------------------------------------------------
1 | GPUtil==1.4.0
2 | networkx==2.4
3 | numpy==1.17.4
4 | pickleshare==0.7.5
5 | requests==2.22.0
6 | scipy==1.3.2
7 | sklearn==0.0
8 | tensorboard==2.0.0
9 | tensorboard-logger==0.1.0
10 | tensorboardX==1.9
11 | torch==1.3.1
12 | torch-cluster==1.4.5
13 | torch-scatter==1.4.0
14 | torch-sparse==0.4.3
15 | torchtext==0.4.0
16 | torchvision==0.4.2
17 | urllib3==1.25.6
18 | zipp==0.6.0
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/train.py:
--------------------------------------------------------------------------------
1 | import os
2 | import time
3 | import torch
4 | import json
5 | import numpy as np
6 | import sklearn.metrics as metrics
7 | from model import GMN
8 | from args import get_parser
9 | from dataset import Dataset
10 | from datetime import datetime
11 | from torch.autograd import Variable
12 | from tensorboard_logger import configure, log_value
13 |
14 |
15 | def adjust_learning_rate(optimizer1, optimizer2, optimizer3, lr, decay=0.5):
16 | lr *= decay
17 | for param_group in optimizer1.param_groups:
18 | param_group['lr'] = lr
19 | for param_group in optimizer2.param_groups:
20 | param_group['lr'] = lr
21 | for param_group in optimizer3.param_groups:
22 | param_group['lr'] = lr
23 | return optimizer1, optimizer2, optimizer3, lr
24 |
25 |
26 | def train(ds, args, mask_nodes=True):
27 | val_accs = []
28 | configure(f'{args.logdir}/tensorboard')
29 |
30 | for k in range(10):
31 | print('*' * 40)
32 | print(f'Setting up the model for fold {k + 1} ...')
33 |
34 | lr = args.lr
35 | patience_counter = 0
36 | best_train_acc, best_val_acc = 0.0, 0.0
37 | total_num_cluster = len(args.num_centroids)
38 |
39 | model = GMN(0.2, 1, args, ds.max_nodes)
40 | model = model.cuda()
41 |
42 | print('Model configuration:')
43 | print(args)
44 |
45 | param_dict = [{'params': model.centroids, 'lr': lr},
46 | {'params': list(model.parameters())[1:], 'lr': lr}]
47 | param_dict_3 = [{'params': list(model.parameters())[1:], 'lr': lr}]
48 |
49 | optimizer1 = torch.optim.Adam(param_dict, lr=lr, weight_decay=args.weight_decay)
50 | optimizer2 = torch.optim.Adam([model.centroids], lr=lr, weight_decay=args.weight_decay)
51 | optimizer3 = torch.optim.Adam(param_dict_3, lr=lr, weight_decay=args.weight_decay)
52 |
53 | ds.process(batch_size=args.batch_size, val_idx=k, normalize_adj=args.normalize_adj)
54 |
55 | print('#Epochs: ', args.num_epochs)
56 |
57 | for epoch in range(args.num_epochs):
58 | labels_list, preds_list, loss_list, \
59 | labels_list_val, preds_list_val = \
60 | [], [], [], [], []
61 |
62 | model.train()
63 | if ((epoch + 1) % args.decay_step) == 0:
64 | optimizer1, optimizer2, optimizer3, lr = \
65 | adjust_learning_rate(optimizer1, optimizer2, optimizer3, lr, decay=0.5)
66 |
67 | start = time.time()
68 | for batch_idx, batch in enumerate(ds.train):
69 | batch_num_nodes = batch['num_nodes'].int().numpy() if mask_nodes else None
70 | h0 = Variable(batch['feats'].float(), requires_grad=False).cuda()
71 | label = Variable(batch['label'].long()).cuda()
72 |
73 | if args.use_rwr:
74 | adj = Variable(batch['rwr'].float(), requires_grad=False).cuda()
75 | else:
76 | adj = Variable(batch['adj'].float(), requires_grad=False).cuda()
77 |
78 | for c_layer in range(total_num_cluster):
79 | if total_num_cluster == 1 or c_layer == 0:
80 | new_adj = adj.clone().detach().requires_grad_(False)
81 | new_feat = h0.clone().detach().requires_grad_(False)
82 | del adj, h0
83 |
84 | if c_layer != 0:
85 | new_adj.requires_grad_(True)
86 | new_feat.requires_grad_(True)
87 | if c_layer + 1 < total_num_cluster:
88 | master_node_flag = False
89 | for c_iter in range(args.num_clusteriter):
90 | __, output, new_adj, new_feat, __ = \
91 | model(new_feat, new_adj, epoch, batch_num_nodes, c_layer, master_node_flag)
92 | hard_loss = output
93 |
94 | else:
95 | master_node_flag = True
96 | __, __, __, __, h_prime = \
97 | model(new_feat, new_adj, epoch, batch_num_nodes, c_layer, master_node_flag)
98 |
99 | preds = torch.squeeze(h_prime)
100 | loss = model.loss(preds, label)
101 | model.centroids.requires_grad_(False)
102 | if (epoch + 1) % args.backward_period == 1 and \
103 | len(args.num_centroids) > 1 and \
104 | args.learn_centroid is not 'f':
105 | model.centroids.requires_grad_(True)
106 | if args.learn_centroid == 'c':
107 | hard_loss.backward()
108 |
109 | elif args.learn_centroid == 'a':
110 | hard_loss.backward()
111 |
112 | if (epoch+1) % args.backward_period == 1 and \
113 | len(args.num_centroids) > 1 and \
114 | args.learn_centroid is not 'f':
115 | model.centroids.requires_grad_(True)
116 | else:
117 | optimizer3.zero_grad()
118 | loss.backward()
119 | torch.nn.utils.clip_grad_norm_(model.parameters(), args.clip)
120 | optimizer3.step()
121 |
122 | labels_list.append(label.detach().cpu().numpy())
123 | __, idx = torch.max(preds, 1)
124 |
125 | preds_list.append(idx.detach().data.cpu().numpy())
126 | loss_list.append(loss.detach().data.cpu().numpy())
127 |
128 | if (epoch+1) % args.backward_period == 1 and \
129 | len(args.num_centroids) > 1 and \
130 | args.learn_centroid != 'f':
131 | model.centroids.requires_grad_(True)
132 |
133 | if args.avg_grad:
134 | for i, m in enumerate(model.parameters()):
135 | if m.grad is not None:
136 | list(model.parameters())[i].grad = m.grad / batch_idx
137 | torch.nn.utils.clip_grad_norm_(model.parameters(), args.clip)
138 |
139 | if args.learn_centroid == 'c':
140 | optimizer2.step()
141 | optimizer2.zero_grad()
142 | elif args.learn_centroid == 'a':
143 | optimizer1.step()
144 | optimizer1.zero_grad()
145 |
146 | end = time.time()
147 |
148 | with torch.no_grad():
149 | model.eval()
150 | for val_batch_idx, batch_val in enumerate(ds.val):
151 | batch_num_nodes = batch_val['num_nodes'].int().numpy() if mask_nodes else None
152 | h0 = Variable(batch_val['feats'].float(), requires_grad=False).cuda()
153 | label = Variable(batch_val['label'].long()).cuda()
154 |
155 | if args.use_rwr:
156 | adj = Variable(batch_val['rwr'].float(), requires_grad=False).cuda()
157 | else:
158 | adj = Variable(batch_val['adj'].float(), requires_grad=False).cuda()
159 |
160 | for c_layer in range(total_num_cluster):
161 | if total_num_cluster == 1 or c_layer == 0:
162 | new_adj = adj.clone().detach().requires_grad_(False)
163 | new_feat = h0.clone().detach().requires_grad_(False)
164 | del adj, h0
165 |
166 | if c_layer + 1 < total_num_cluster:
167 | master_node_flag = False
168 | for c_iter in range(args.num_clusteriter):
169 | centroid_tensor, output, new_adj, new_feat, __ = \
170 | model(new_feat, new_adj, epoch, batch_num_nodes, c_layer, master_node_flag)
171 | else:
172 | master_node_flag = True
173 | __, __, __, __, h_prime = \
174 | model(new_feat, new_adj, epoch, batch_num_nodes, c_layer, master_node_flag)
175 | preds_val = torch.squeeze(h_prime)
176 | labels_list_val.append(label.cpu().numpy())
177 | __, idx_val = torch.max(preds_val, 1)
178 |
179 | preds_list_val.append(idx_val.detach().data.cpu().numpy())
180 |
181 | acc_train = metrics.accuracy_score(np.squeeze(np.hstack(labels_list)), np.hstack(preds_list))
182 | acc_val = metrics.accuracy_score(np.squeeze(np.hstack(labels_list_val)), np.hstack(preds_list_val))
183 | best_val_acc = acc_val if acc_val > best_val_acc else best_val_acc
184 | best_train_acc = acc_train if acc_train > best_train_acc else best_train_acc
185 |
186 | if epoch % 1 == 0:
187 | print('*' * 40)
188 | print(f'Fold:{k + 1}, Epoch:{epoch + 1}, Time:{end - start:.2f}s')
189 | print(f'Train loss:{np.mean(loss_list):.4f}')
190 | print(f'Train accuracy:{acc_train * 100:.2f}%, Validation accuracy:{acc_val * 100:.2f}%')
191 | print(f'Best train accuracy:{best_train_acc * 100:.2f}%')
192 | print(f'Best validation accuracy:{best_val_acc * 100:.2f}%')
193 |
194 | if acc_val < best_val_acc:
195 | patience_counter += 1
196 | else:
197 | patience_counter = 0
198 |
199 | if patience_counter == args.patience:
200 | print('Early stoppling ...')
201 | break
202 | log_value('train loss', np.mean(loss_list), epoch + k * args.num_epochs)
203 | log_value('train accuracy', acc_train, epoch + k * args.num_epochs)
204 | log_value('val accuracy', acc_val, epoch + k * args.num_epochs)
205 | log_value('lr', lr, epoch + k * args.num_epochs)
206 |
207 | torch.save(model.state_dict(), f'{args.logdir}/checkpoints/model_fold{k + 1}.pkl')
208 |
209 | val_accs.append(100 * round(best_val_acc, 4))
210 | acc = str([f'{a:.2f}%' for a in val_accs])
211 | print('*' * 40)
212 | print(f'Validation accuracy upto fold {k + 1}: {acc}')
213 | print(f'Mean validation accuracy upto fold {k + 1}: {np.mean(val_accs):.2f}%')
214 |
215 | return val_accs
216 |
217 |
218 | def set_seeds():
219 | seed = 123
220 | np.random.seed(seed)
221 | torch.manual_seed(seed)
222 | torch.backends.cudnn.deterministic = True
223 | torch.backends.cudnn.benchmark = False
224 |
225 |
226 | def main():
227 | import warnings
228 | warnings.filterwarnings("ignore")
229 | #set_seeds()
230 | args = get_parser()
231 | os.environ['CUDA_VISIBLE_DEVICES'] = args.cuda_index
232 | print('CUDA', args.cuda_index)
233 |
234 | datasets = ('ENZYMES', 'DD', 'REDDIT-MULTI-12K', 'COLLAB', 'PROTEINS_full', 'REDDIT-BINARY')
235 | benchmark = datasets[0]
236 | args.dataset = benchmark
237 |
238 | now = datetime.now().strftime('%Y-%m-%d_%H:%M:%S')
239 | args.logdir = f'logs/{benchmark}/{now}'
240 |
241 | if not os.path.exists(f'{args.logdir}/checkpoints'):
242 | os.makedirs(f'{args.logdir}/checkpoints')
243 |
244 | ds = Dataset(name=benchmark, max_nodes=1000, num_folds=10)
245 | args.input_dim = ds.feat_dim
246 | args.output_dim = args.input_dim
247 | args.num_classes = ds.num_class
248 | args.num_centroids = [int(x) for x in args.num_centroids.split(',') if x.strip().isdigit()]
249 |
250 | val_accs = train(ds, args)
251 | args.mean_validation_accuracy = np.mean(val_accs)
252 | args.std_validation_accuracy = np.std(val_accs)
253 | args.best_fold = int(np.argmax(val_accs))
254 | args.best_validation_accuracy = np.max(val_accs)
255 | args.validation_accuracies = val_accs
256 |
257 | with open(f'{args.logdir}/summary.json', 'w') as f:
258 | json.dump(args.__dict__, f, indent=2)
259 |
260 |
261 | if __name__ == "__main__":
262 | main()
263 |
264 |
--------------------------------------------------------------------------------
/utils.py:
--------------------------------------------------------------------------------
1 | import numpy as np
2 | import networkx as nx
3 | from scipy.linalg import fractional_matrix_power
4 |
5 |
6 | def compute_rwr(graph: nx.Graph, c=0.1):
7 | """
8 | This function computes the random walk with restart as the initial positional embedding.
9 | Other graph diffusion matrices such as Personalized PageRank or Heat diffusion might also be used.
10 | :param graph: input graph
11 | :param c: restart probability
12 | :return: RWR transition matrix
13 | """
14 | a = nx.convert_matrix.to_numpy_array(graph)
15 | d = np.diag(np.sum(a, 1))
16 | d_inv = fractional_matrix_power(d, -0.5)
17 | w_tilda = np.matmul(d_inv, a)
18 | w_tilda = np.matmul(w_tilda, d_inv)
19 | q = np.eye(w_tilda.shape[0]) - c * w_tilda
20 | q_inv = np.linalg.inv(q)
21 | e = np.eye(w_tilda.shape[0])
22 | r = (1 - c) * q_inv
23 | r = np.matmul(r, e)
24 | return r
25 |
26 |
27 | def normalize_adjacency(adj):
28 | """
29 | :param adj: Adjancy matrix
30 | :return: Normalized adjancy matrix
31 | """
32 | adj = adj + np.diag(np.ones(adj.shape[0]))
33 | sqrt_deg = np.diag(1.0 / np.sqrt(np.sum(adj, axis=0, dtype=float).squeeze()))
34 | adj = np.matmul(np.matmul(sqrt_deg, adj), sqrt_deg)
35 | return adj
36 |
37 |
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