Command Palette
Search for a command to run...
Kezhi Kong Guohao Li Mucong Ding Zuxuan Wu Chen Zhu Bernard Ghanem Gavin Taylor Tom Goldstein

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
Benchmarks
| Benchmark | Methodology | Metrics |
|---|---|---|
| graph-property-prediction-on-ogbg-molhiv | GCN+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-molhiv | DeeperGCN+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-molhiv | GIN+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-molhiv | GIN+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-molpcba | GCN+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-molpcba | GIN+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-molpcba | GCN+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-molpcba | DeeperGCN+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-molpcba | GIN+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-ppa | DeeperGCN+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-ppa | GIN+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-ppa | GCN+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-ppa | GIN+virtual node+FLAG | Ext. data: No Number of params: 3288042 Test Accuracy: 0.7245 ± 0.0114 Validation Accuracy: 0.6789 ± 0.0079 |
Build AI with AI
From idea to launch — accelerate your AI development with free AI co-coding, out-of-the-box environment and best price of GPUs.