In order to overcome the expressive limitations of graph neural networks (GNNs), we propose the first method that exploits vector flows over graphs to develop globally consistent directional and asymmetric aggregation functions. We show that our directional graph networks (DGNs) generalize convolutional neural networks (CNNs) when applied on a grid. Whereas recent theoretical works focus on understanding local neighbourhoods, local structures and local isomorphism with no global information flow, our novel theoretical framework allows directional convolutional kernels in any graph. First, by defining a vector field in the graph, we develop a method of applying directional derivatives and smoothing by projecting node-specific messages into the field.Then we propose the use of the Laplacian eigenvectors as such vector field, and we show that the method generalizes CNNs on an $n$-dimensional grid and is provably more discriminative than standard GNNs regarding the Weisfeiler-Lehman 1-WL test. Finally, we bring the power of CNN data augmentation to graphs by providing a means of doing reflection, rotation, and distortion on the underlying directional field. We evaluate our method on different standard benchmarks and see a relative error reduction of 8% on the CIFAR10 graph dataset and 11% to 32% on the molecular ZINC dataset. We further observe significant improvements on real-world biochemical datasets comprising of HIV inhibition (OGB-MolHIV) and biological activity classification of 400k compounds on 128 tasks (OGB-MolPCBA). An important outcome of this work is that it enables to translate any physical or biological problems with intrinsic directional axes into a graph network formalism with an embedded directional field. This statement is validated by the strong empirical evidence on molecular property prediction datasets.

Directional graph networks

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.