Re-Think and Re-Design Graph Neural Networks in Spaces of Continuous Graph Diffusion Functionals

Graph neural networks (GNNs) are widely used in domains like social networks and biological systems. However, the locality assumption of GNNs, which limits information exchange to neighboring nodes, hampers their ability to capture long-range dependencies and global patterns in graphs. To address this, we propose a new inductive bias based on variational analysis, drawing inspiration from the Brachistochrone problem. Our framework establishes a mapping between discrete GNN models and continuous diffusion functionals. This enables the design of application-specific objective functions in the continuous domain and the construction of discrete deep models with mathematical guarantees. To tackle over-smoothing in GNNs, we analyze the existing layer-by-layer graph embedding models and identify that they are equivalent to l2-norm integral functionals of graph gradients, which cause over-smoothing. Similar to edge-preserving filters in image denoising, we introduce total variation (TV) to align the graph diffusion pattern with global community topologies. Additionally, we devise a selective mechanism to address the trade-off between model depth and over-smoothing, which can be easily integrated into existing GNNs. Furthermore, we propose a novel generative adversarial network (GAN) that predicts spreading flows in graphs through a neural transport equation. To mitigate vanishing flows, we customize the objective function to minimize transportation within each community while maximizing inter-community flows. Our GNN models achieve state-of-the-art (SOTA) performance on popular graph learning benchmarks such as Cora, Citeseer, and Pubmed.

Scalable Multi-Task Gaussian Processes with Neural Embedding of Coregionalization

Multi-task regression attempts to exploit the task similarity in order to achieve knowledge transfer across related tasks for performance improvement. The application of Gaussian process (GP) in this scenario yields the non-parametric yet informative Bayesian multi-task regression paradigm. Multi-task GP (MTGP) provides not only the prediction mean but also the associated prediction variance to quantify uncertainty, thus gaining popularity in various scenarios. The linear model of coregionalization (LMC) is a well-known MTGP paradigm which exploits the dependency of tasks through linear combination of several independent and diverse GPs. The LMC however suffers from high model complexity and limited model capability when handling complicated multi-task cases. To this end, we develop the neural embedding of coregionalization that transforms the latent GPs into a high-dimensional latent space to induce rich yet diverse behaviors. Furthermore, we use advanced variational inference as well as sparse approximation to devise a tight and compact evidence lower bound (ELBO) for higher quality of scalable model inference. Extensive numerical experiments have been conducted to verify the higher prediction quality and better generalization of our model, named NSVLMC, on various real-world multi-task datasets and the cross-fluid modeling of unsteady fluidized bed.