Part of Advances in Neural Information Processing Systems 36 (NeurIPS 2023) Main Conference Track
Run Yang, Yuling Yang, Fan Zhou, Qiang Sun
Diffusion models have achieved remarkable success in diverse domains such as image synthesis, super-resolution, and 3D molecule generation. Surprisingly, the application of diffusion models in graph learning has garnered little attention. In this paper, we aim to bridge this gap by exploring the use of diffusion models for unsupervised graph representation learning. Our investigation commences with the identification of anisotropic structures within graphs and the recognition of a crucial limitation in the vanilla forward diffusion process when dealing with these anisotropic structures. The original forward diffusion process continually adds isotropic Gaussian noise to the data, which may excessively dilute anisotropic signals, leading to rapid signal-to-noise conversion. This rapid conversion poses challenges for training denoising neural networks and obstructs the acquisition of semantically meaningful representations during the reverse process. To overcome this challenge, we introduce a novel class of models termed {\it directional diffusion models}. These models adopt data-dependent, anisotropic, and directional noises in the forward diffusion process. In order to assess the effectiveness of our proposed models, we conduct extensive experiments on 12 publicly available datasets, with a particular focus on two distinct graph representation learning tasks. The experimental results unequivocally establish the superiority of our models over state-of-the-art baselines, underscoring their effectiveness in capturing meaningful graph representations. Our research not only sheds light on the intricacies of the forward process in diffusion models but also underscores the vast potential of these models in addressing a wide spectrum of graph-related tasks. Our code is available at \url{https://github.com/statsle/DDM}.