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3 months ago

Robust Optimization as Data Augmentation for Large-scale Graphs

Kezhi Kong Guohao Li Mucong Ding Zuxuan Wu Chen Zhu Bernard Ghanem Gavin Taylor Tom Goldstein

Robust Optimization as Data Augmentation for Large-scale Graphs

Abstract

Data augmentation helps neural networks generalize better by enlarging the training set, but it remains an open question how to effectively augment graph data to enhance the performance of GNNs (Graph Neural Networks). While most existing graph regularizers focus on manipulating graph topological structures by adding/removing edges, we offer a method to augment node features for better performance. We propose FLAG (Free Large-scale Adversarial Augmentation on Graphs), which iteratively augments node features with gradient-based adversarial perturbations during training. By making the model invariant to small fluctuations in input data, our method helps models generalize to out-of-distribution samples and boosts model performance at test time. FLAG is a general-purpose approach for graph data, which universally works in node classification, link prediction, and graph classification tasks. FLAG is also highly flexible and scalable, and is deployable with arbitrary GNN backbones and large-scale datasets. We demonstrate the efficacy and stability of our method through extensive experiments and ablation studies. We also provide intuitive observations for a deeper understanding of our method.

Code Repositories

ytchx1999/GCN_res-FLAG
pytorch
Mentioned in GitHub
devnkong/FLAG
Official
pytorch
Mentioned in GitHub
sangyx/gtrick/tree/main/benchmark/pyg
pytorch
Mentioned in GitHub

Benchmarks

BenchmarkMethodologyMetrics
graph-property-prediction-on-ogbg-molhivGCN+FLAG
Ext. data: No
Number of params: 527701
Test ROC-AUC: 0.7683 ± 0.0102
Validation ROC-AUC: 0.8176 ± 0.0087
graph-property-prediction-on-ogbg-molhivDeeperGCN+FLAG
Ext. data: No
Number of params: 531976
Test ROC-AUC: 0.7942 ± 0.0120
Validation ROC-AUC: 0.8425 ± 0.0061
graph-property-prediction-on-ogbg-molhivGIN+virtual node+FLAG
Ext. data: No
Number of params: 3336306
Test ROC-AUC: 0.7748 ± 0.0096
Validation ROC-AUC: 0.8438 ± 0.0128
graph-property-prediction-on-ogbg-molhivGIN+FLAG
Ext. data: No
Number of params: 1885206
Test ROC-AUC: 0.7654 ± 0.0114
Validation ROC-AUC: 0.8225 ± 0.0155
graph-property-prediction-on-ogbg-molpcbaGCN+virtual node+FLAG
Ext. data: No
Number of params: 2017028
Test AP: 0.2483 ± 0.0037
Validation AP: 0.2556 ± 0.0040
graph-property-prediction-on-ogbg-molpcbaGIN+FLAG
Ext. data: No
Number of params: 1923433
Test AP: 0.2395 ± 0.0040
Validation AP: 0.2451 ± 0.0042
graph-property-prediction-on-ogbg-molpcbaGCN+FLAG
Ext. data: No
Number of params: 565928
Test AP: 0.2116 ± 0.0017
Validation AP: 0.2150 ± 0.0022
graph-property-prediction-on-ogbg-molpcbaDeeperGCN+virtual node+FLAG
Ext. data: No
Number of params: 5550208
Test AP: 0.2842 ± 0.0043
Validation AP: 0.2952 ± 0.0029
graph-property-prediction-on-ogbg-molpcbaGIN+virtual node+FLAG
Ext. data: No
Number of params: 3374533
Test AP: 0.2834 ± 0.0038
Validation AP: 0.2912 ± 0.0026
graph-property-prediction-on-ogbg-ppaDeeperGCN+FLAG
Ext. data: No
Number of params: 2336421
Test Accuracy: 0.7752 ± 0.0069
Validation Accuracy: 0.7484 ± 0.0052
graph-property-prediction-on-ogbg-ppaGIN+FLAG
Ext. data: No
Number of params: 1836942
Test Accuracy: 0.6905 ± 0.0092
Validation Accuracy: 0.6465 ± 0.0070
graph-property-prediction-on-ogbg-ppaGCN+virtual node+FLAG
Ext. data: No
Number of params: 1930537
Test Accuracy: 0.6944 ± 0.0052
Validation Accuracy: 0.6638 ± 0.0055
graph-property-prediction-on-ogbg-ppaGIN+virtual node+FLAG
Ext. data: No
Number of params: 3288042
Test Accuracy: 0.7245 ± 0.0114
Validation Accuracy: 0.6789 ± 0.0079

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Robust Optimization as Data Augmentation for Large-scale Graphs | Papers | HyperAI