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Register a new userEvaluating Logical Generalization in Graph Neural Networks
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Recent research has highlighted the role of relational inductive biases in building learning agents that can generalize and reason in a compositional manner. However, while relational learning algorithms such as graph neural networks (GNNs) show promise, we do not understand how effectively these approaches can adapt to new tasks. In this work, we study the task of logical generalization using GNNs by designing a benchmark suite grounded in first-order logic. Our benchmark suite, GraphLog, requires that learning algorithms perform rule induction in different synthetic logics, represented as knowledge graphs. GraphLog consists of relation prediction tasks on 57 distinct logical domains. We use GraphLog to evaluate GNNs in three different setups: single-task supervised learning, multi-task pretraining, and continual learning. Unlike previous benchmarks, our approach allows us to precisely control the logical relationship between the different tasks. We find that the ability for models to generalize and adapt is strongly determined by the diversity of the logical rules they encounter during training, and our results highlight new challenges for the design of GNN models. We publicly release the dataset and code used to generate and interact with the dataset at https://www.cs.mcgill.ca/~ksinha4/graphlog.
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Graph Neural Networks (GNNs) have already been widely applied in various graph mining tasks. However, they suffer from the shallow architecture issue, which is the key impediment that hinders the model performance improvement. Although several relevant approaches have been proposed, none of the existing studies provides an in-depth understanding of the root causes of performance degradation in deep GNNs. In this paper, we conduct the first systematic experimental evaluation to present the fundamental limitations of shallow architectures. Based on the experimental results, we answer the following two essential questions: (1) what actually leads to the compromised performance of deep GNNs; (2) when we need and how to build deep GNNs. The answers to the above questions provide empirical insights and guidelines for researchers to design deep and well-performed GNNs. To show the effectiveness of our proposed guidelines, we present Deep Graph Multi-Layer Perceptron (DGMLP), a powerful approach (a paradigm in its own right) that helps guide deep GNN designs. Experimental results demonstrate three advantages of DGMLP: 1) high accuracy -- it achieves state-of-the-art node classification performance on various datasets; 2) high flexibility -- it can flexibly choose different propagation and transformation depths according to graph size and sparsity; 3) high scalability and efficiency -- it supports fast training on large-scale graphs. Our code is available in https://github.com/zwt233/DGMLP.
This paper builds on the connection between graph neural networks and traditional dynamical systems. We propose continuous graph neural networks (CGNN), which generalise existing graph neural networks with discrete dynamics in that they can be viewed as a specific discretisation scheme. The key idea is how to characterise the continuous dynamics of node representations, i.e. the derivatives of node representations, w.r.t. time. Inspired by existing diffusion-based methods on graphs (e.g. PageRank and epidemic models on social networks), we define the derivatives as a combination of the current node representations, the representations of neighbors, and the initial values of the nodes. We propose and analyse two possible dynamics on graphs---including each dimension of node representations (a.k.a. the feature channel) change independently or interact with each other---both with theoretical justification. The proposed continuous graph neural networks are robust to over-smoothing and hence allow us to build deeper networks, which in turn are able to capture the long-range dependencies between nodes. Experimental results on the task of node classification demonstrate the effectiveness of our proposed approach over competitive baselines.
Graph Neural Networks (GNNs) are widely used deep learning models that learn meaningful representations from graph-structured data. Due to the finite nature of the underlying recurrent structure, current GNN methods may struggle to capture long-range dependencies in underlying graphs. To overcome this difficulty, we propose a graph learning framework, called Implicit Graph Neural Networks (IGNN), where predictions are based on the solution of a fixed-point equilibrium equation involving implicitly defined state vectors. We use the Perron-Frobenius theory to derive sufficient conditions that ensure well-posedness of the framework. Leveraging implicit differentiation, we derive a tractable projected gradient descent method to train the framework. Experiments on a comprehensive range of tasks show that IGNNs consistently capture long-range dependencies and outperform the state-of-the-art GNN models.
Inspired by convolutional neural networks on 1D and 2D data, graph convolutional neural networks (GCNNs) have been developed for various learning tasks on graph data, and have shown superior performance on real-world datasets. Despite their success, there is a dearth of theoretical explorations of GCNN models such as their generalization properties. In this paper, we take a first step towards developing a deeper theoretical understanding of GCNN models by analyzing the stability of single-layer GCNN models and deriving their generalization guarantees in a semi-supervised graph learning setting. In particular, we show that the algorithmic stability of a GCNN model depends upon the largest absolute eigenvalue of its graph convolution filter. Moreover, to ensure the uniform stability needed to provide strong generalization guarantees, the largest absolute eigenvalue must be independent of the graph size. Our results shed new insights on the design of new & improved graph convolution filters with guaranteed algorithmic stability. We evaluate the generalization gap and stability on various real-world graph datasets and show that the empirical results indeed support our theoretical findings. To the best of our knowledge, we are the first to study stability bounds on graph learning in a semi-supervised setting and derive generalization bounds for GCNN models.
The graph Laplacian regularization term is usually used in semi-supervised representation learning to provide graph structure information for a model $f(X)$. However, with the recent popularity of graph neural networks (GNNs), directly encoding graph structure $A$ into a model, i.e., $f(A, X)$, has become the more common approach. While we show that graph Laplacian regularization brings little-to-no benefit to existing GNNs, and propose a simple but non-trivial variant of graph Laplacian regularization, called Propagation-regularization (P-reg), to boost the performance of existing GNN models. We provide formal analyses to show that P-reg not only infuses extra information (that is not captured by the traditional graph Laplacian regularization) into GNNs, but also has the capacity equivalent to an infinite-depth graph convolutional network. We demonstrate that P-reg can effectively boost the performance of existing GNN models on both node-level and graph-level tasks across many different datasets.
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