Flexible infinite-width graph convolutional networks and the importance of representation learning (2402.06525v1)

Abstract: A common theoretical approach to understanding neural networks is to take an infinite-width limit, at which point the outputs become Gaussian process (GP) distributed. This is known as a neural network Gaussian process (NNGP). However, the NNGP kernel is fixed, and tunable only through a small number of hyperparameters, eliminating any possibility of representation learning. This contrasts with finite-width NNs, which are often believed to perform well precisely because they are able to learn representations. Thus in simplifying NNs to make them theoretically tractable, NNGPs may eliminate precisely what makes them work well (representation learning). This motivated us to understand whether representation learning is necessary in a range of graph classification tasks. We develop a precise tool for this task, the graph convolutional deep kernel machine. This is very similar to an NNGP, in that it is an infinite width limit and uses kernels, but comes with a `knob' to control the amount of representation learning. We found that representation learning is necessary (in the sense that it gives dramatic performance improvements) in graph classification tasks and heterophilous node classification tasks, but not in homophilous node classification tasks.