More Like this

1. STABILITY OF GRAPH NEURAL NETWORKS TO RELATIVE PERTURBATIONS

   Gama, Fernando; Bruna, Joan; Ribeiro, Alejandro (January 2020, Proceedings of the IEEE International Conference on Acoustics Speech and Signal Processing)

   Graph neural networks (GNNs), consisting of a cascade of layers applying a graph convolution followed by a pointwise nonlinearity, have become a powerful architecture to process signals supported on graphs. Graph convolutions (and thus, GNNs), rely heavily on knowledge of the graph for operation. However, in many practical cases the graph shift operator (GSO) is not known and needs to be estimated, or might change from training time to testing time. In this paper, we are set to study the effect that a change in the underlying graph topology that supports the signal has on the output of a GNN. We prove that graph convolutions with integral Lipschitz filters lead to GNNs whose output change is bounded by the size of the relative change in the topology. Furthermore, we leverage this result to show that the main reason for the success of GNNs is that they are stable architectures capable of discriminating features on high eigenvalues, which is a feat that cannot be achieved by linear graph filters (which are either stable or discriminative, but cannot be both). Finally, we comment on the use of this result to train GNNs with increased stability and run experiments on movie recommendation systems. 

   more » « less
2. Stability of Graph Scattering Transforms

   Gama, Fernando; Ribeiro, Alejandro; Bruna, Joan (January 2019, Advances in neural information processing systems)

   Scattering transforms are non-trainable deep convolutional architectures that exploit the multi-scale resolution of a wavelet filter bank to obtain an appropriate representation of data. More importantly, they are proven invariant to translations, and stable to perturbations that are close to translations. This stability property dons the scattering transform with a robustness to small changes in the metric domain of the data. When considering network data, regular convolutions do not hold since the data domain presents an irregular structure given by the network topology. In this work, we extend scattering transforms to network data by using multi-resolution graph wavelets, whose computation can be obtained by means of graph convolutions. Furthermore, we prove that the resulting graph scattering transforms are stable to metric perturbations of the underlying network. This renders graph scattering transforms robust to changes on the network topology, making it particularly useful for cases of transfer learning, topology estimation or time-varying graphs. 

   more » « less
3. Data-Driven Learning of Geometric Scattering Modules for GNNs

   https://doi.org/10.1109/MLSP52302.2021.9596169  

   Tong, Alexander; Wenkel, Frederick; Macdonald, Kincaid; Krishnaswamy, Smita; Wolf, Guy (October 2021, IEEE Machine Learning for Signal Processing)

   We propose a new graph neural network (GNN) module, based on relaxations of recently proposed geometric scattering transforms, which consist of a cascade of graph wavelet filters. Our learnable geometric scattering (LEGS) module enables adaptive tuning of the wavelets to encourage band-pass features to emerge in learned representations. The incorporation of our LEGS-module in GNNs enables the learning of longer-range graph relations compared to many popular GNNs, which often rely on encoding graph structure via smoothness or similarity between neighbors. Further, its wavelet priors result in simplified architectures with significantly fewer learned parameters compared to competing GNNs. We demonstrate the predictive performance of LEGS-based networks on graph classification benchmarks, as well as the descriptive quality of their learned features in biochemical graph data exploration tasks. 

   more » « less
4. Learnable Filters for Geometric Scattering Modules

   https://doi.org/10.1109/TSP.2024.3378001  

   Tong, Alexander; Wenkel, Frederik; Bhaskar, Dhananjay; Macdonald, Kincaid; Grady, Jackson; Perlmutter, Michael; Krishnaswamy, Smita; Wolf, Guy (January 2024, IEEE Transactions on Signal Processing)

   We propose a new graph neural network (GNN) module, based on relaxations of recently proposed geometric scattering transforms, which consist of a cascade of graph wavelet filters. Our learnable geometric scattering (LEGS) module enables adaptive tuning of the wavelets to encourage band-pass features to emerge in learned representations. The incorporation of our LEGS-module in GNNs enables the learning of longer-range graph relations compared to many popular GNNs, which often rely on encoding graph structure via smoothness or similarity between neighbors. Further, its wavelet priors result in simplified architectures with significantly fewer learned parameters compared to competing GNNs. We demonstrate the predictive performance of LEGS-based networks on graph classification benchmarks, as well as the descriptive quality of their learned features in biochemical graph data exploration tasks. Our results show that LEGS-based networks match or outperforms popular GNNs, as well as the original geometric scattering construction, on many datasets, in particular in biochemical domains, while retaining certain mathematical properties of handcrafted (non-learned) geometric scattering. 

   more » « less
5. Uncertainty Quantification over Graph with Conformalized Graph Neural Networks

   Huang, Kexin; Jin, Ying; Candes, Emmanuel; Leskovec, Jure (December 2023, Advances in neural information processing systems)

   Graph Neural Networks (GNNs) are powerful machine learning prediction models on graph-structured data. However, GNNs lack rigorous uncertainty estimates, limiting their reliable deployment in settings where the cost of errors is significant. We propose conformalized GNN (CF-GNN), extending conformal prediction (CP) to graph-based models for guaranteed uncertainty estimates. Given an entity in the graph, CF-GNN produces a prediction set/interval that provably contains the true label with pre-defined coverage probability (e.g. 90%). We establish a permutation invariance condition that enables the validity of CP on graph data and provide an exact characterization of the test-time coverage. Besides valid coverage, it is crucial to reduce the prediction set size/interval length for practical use. We observe a key connection between non-conformity scores and network structures, which motivates us to develop a topology-aware output correction model that learns to update the prediction and produces more efficient prediction sets/intervals. Extensive experiments show that CF-GNN achieves any pre-defined target marginal coverage while significantly reducing the prediction set/interval size by up to 74% over the baselines. It also empirically achieves satisfactory conditional coverage over various raw and network features. 

   more » « less