What Can Neural Networks Reason About?

Neural networks have successfully been applied to solving reasoning tasks, ranging from learning simple concepts like "close to", to intricate questions whose reasoning procedures resemble algorithms. Empirically, not all network structures work equally well for reasoning. For example, Graph Neural Networks have achieved impressive empirical results, while less structured neural networks may fail to learn to reason. Theoretically, there is currently limited understanding of the interplay between reasoning tasks and network learning. In this paper, we develop a framework to characterize which tasks a neural network can learn well, by studying how well its structure aligns with the algorithmic structure of the relevant reasoning procedure. This suggests that Graph Neural Networks can learn dynamic programming, a powerful algorithmic strategy that solves a broad class of reasoning problems, such as relational question answering, sorting, intuitive physics, and shortest paths. Our perspective also implies strategies to design neural architectures for complex reasoning. On several abstract reasoning tasks, we see empirically that our theory aligns well with practice.

Graph Neural Tangent Kernel: Fusing Graph Neural Networks with Graph Kernels

While graph kernels (GKs) are easy to train and enjoy provable theoretical guarantees, their practical performances are limited by their expressive power, as the kernel function often depends on hand-crafted combinatorial features of graphs. Compared to graph kernels, graph neural networks (GNNs) usually achieve better practical performance, as GNNs use multi-layer architectures and non-linear activation functions to extract high-order information of graphs as features. However, due to the large number of hyper-parameters and the non-convex nature of the training procedure, GNNs are harder to train. Theoretical guarantees of GNNs are also not well-understood. Furthermore, the expressive power of GNNs scales with the number of parameters, and thus it is hard to exploit the full power of GNNs when computing resources are limited. The current paper presents a new class of graph kernels, Graph Neural Tangent Kernels (GNTKs), which correspond to \emph{infinitely wide} multi-layer GNNs trained by gradient descent. GNTKs enjoy the full expressive power of GNNs and inherit advantages of GKs. Theoretically, we show GNTKs provably learn a class of smooth functions on graphs. Empirically, we test GNTKs on graph classification datasets and show they achieve strong performance.

How Powerful are Graph Neural Networks?

Graph Neural Networks (GNNs) for representation learning of graphs broadly follow a neighborhood aggregation framework, where the representation vector of a node is computed by recursively aggregating and transforming feature vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs in capturing different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.

Representation Learning on Graphs with Jumping Knowledge Networks

Recent deep learning approaches for representation learning on graphs follow a neighborhood aggregation procedure. We analyze some important properties of these models, and propose a strategy to overcome those. In particular, the range of "neighboring" nodes that a node's representation draws from strongly depends on the graph structure, analogous to the spread of a random walk. To adapt to local neighborhood properties and tasks, we explore an architecture -- jumping knowledge (JK) networks -- that flexibly leverages, for each node, different neighborhood ranges to enable better structure-aware representation. In a number of experiments on social, bioinformatics and citation networks, we demonstrate that our model achieves state-of-the-art performance. Furthermore, combining the JK framework with models like Graph Convolutional Networks, GraphSAGE and Graph Attention Networks consistently improves those models' performance.

Distributional Adversarial Networks

We propose a framework for adversarial training that relies on a sample rather than a single sample point as the fundamental unit of discrimination. Inspired by discrepancy measures and two-sample tests between probability distributions, we propose two such distributional adversaries that operate and predict on samples, and show how they can be easily implemented on top of existing models. Various experimental results show that generators trained with our distributional adversaries are much more stable and are remarkably less prone to mode collapse than traditional models trained with pointwise prediction discriminators. The application of our framework to domain adaptation also results in considerable improvement over recent state-of-the-art.