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We propose Dynamically Pruned Message Passing Networks (DPMPN) for large-scale knowledge graph reasoning. In contrast to existing models, embedding-based or path-based, we learn an input-dependent subgraph to explicitly model reasoning…

Deploying graph neural networks (GNNs) on whole-graph classification or regression tasks is known to be challenging: it often requires computing node features that are mindful of both local interactions in their neighbourhood and the global…

Graph neural networks (GNNs) have limited expressive power, failing to represent many graph classes correctly. While more expressive graph representation learning (GRL) alternatives can distinguish some of these classes, they are…

A graph embedding is a representation of graph vertices in a low-dimensional space, which approximately preserves properties such as distances between nodes. Vertex sequence-based embedding procedures use features extracted from linear…

One common belief is that with complex models and pre-training on large-scale datasets, transformer-based methods for referring expression comprehension (REC) perform much better than existing graph-based methods. We observe that since most…

The widespread deployment of Graph Neural Networks (GNNs) sparks significant interest in their explainability, which plays a vital role in model auditing and ensuring trustworthy graph learning. The objective of GNN explainability is to…

Graph convolutional networks (GCNs) are a widely used method for graph representation learning. To elucidate the capabilities and limitations of GCNs, we investigate their power, as a function of their number of layers, to distinguish…

Equivariant Graph Neural Networks (GNNs) have achieved remarkable success across diverse scientific applications. However, existing approaches face critical efficiency challenges when scaling to large geometric graphs and suffer significant…

Recently, implicit graph neural networks (GNNs) have been proposed to capture long-range dependencies in underlying graphs. In this paper, we introduce and justify two weaknesses of implicit GNNs: the constrained expressiveness due to their…

Graph generative models have broad applications in biology, chemistry and social science. However, modelling and understanding the generative process of graphs is challenging due to the discrete and high-dimensional nature of graphs, as…

Graph neural networks (GNNs) have been widely used in representation learning on graphs and achieved state-of-the-art performance in tasks such as node classification and link prediction. However, most existing GNNs are designed to learn…

A fundamental computation for statistical inference and accurate decision-making is to compute the marginal probabilities or most probable states of task-relevant variables. Probabilistic graphical models can efficiently represent the…

We focus on graph-to-sequence learning, which can be framed as transducing graph structures to sequences for text generation. To capture structural information associated with graphs, we investigate the problem of encoding graphs using…

Many real-world graphs (networks) are heterogeneous with different types of nodes and edges. Heterogeneous graph embedding, aiming at learning the low-dimensional node representations of a heterogeneous graph, is vital for various…

We introduce a new graph diffusion model for small molecule generation, DMol, which outperforms the state-of-the-art DiGress model in terms of validity by roughly 1.5% across all benchmarking datasets while reducing the number of diffusion…

Despite that going deep has proven successful in many neural architectures, the existing graph transformers are relatively shallow. In this work, we explore whether more layers are beneficial to graph transformers, and find that current…

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the…

Graph neural networks (GNNs) are machine learning models specialized for graph data and widely used in many applications. To train GNNs on large graphs that exceed CPU memory, several systems store data on disk and conduct out-of-core…

Hypergraph, an expressive structure with flexibility to model the higher-order correlations among entities, has recently attracted increasing attention from various research domains. Despite the success of Graph Neural Networks (GNNs) for…

In recent years, the remarkable success of graph neural networks (GNNs) on graph-structured data has prompted a surge of methods for explaining GNN predictions. However, the state-of-the-art for GNN explainability remains in flux. Different…