相关论文: MoSE: Unveiling Structural Patterns in Graphs via …

Graph neural networks (GNNs) have become the \textit{de facto} standard for representational learning in graphs, and have achieved state-of-the-art performance in many graph-related tasks; however, it has been shown that the expressive…

Molecular property prediction is essential for applications such as drug discovery and toxicity assessment. While Graph Neural Networks (GNNs) have shown promising results by modeling molecules as molecular graphs, their reliance on…

Traditional Mixture-of-Experts (MoE) networks benefit from utilizing multiple smaller expert models as opposed to a single large network. However, these experts typically operate independently, leaving a question open about whether…

Subgraph GNNs are provably expressive neural architectures that learn graph representations from sets of subgraphs. Unfortunately, their applicability is hampered by the computational complexity associated with performing message passing on…

Graph neural networks (GNNs) have achieved state-of-the-art performance in graph representation learning. Message passing neural networks, which learn representations through recursively aggregating information from each node and its…

Larger networks generally have greater representational power at the cost of increased computational complexity. Sparsifying such networks has been an active area of research but has been generally limited to static regularization or…

Designing expressive Graph Neural Networks (GNNs) is a fundamental topic in the graph learning community. So far, GNN expressiveness has been primarily assessed via the Weisfeiler-Lehman (WL) hierarchy. However, such an expressivity measure…

Graph Neural Networks (GNNs) face fundamental limitations in expressivity and capturing structural heterogeneity. Standard message-passing architectures are constrained by the 1-dimensional Weisfeiler-Leman (1-WL) test, unable to…

The pairwise interaction paradigm of graph machine learning has predominantly governed the modelling of relational systems. However, graphs alone cannot capture the multi-level interactions present in many complex systems and the expressive…

Sparsely activated Mixture-of-Experts (MoE) models effectively increase the number of parameters while maintaining consistent computational costs per token. However, vanilla MoE models often suffer from limited diversity and specialization…

Graph Neural Networks (GNNs) have emerged as a powerful category of learning architecture for handling graph-structured data. However, existing GNNs typically ignore crucial structural characteristics in node-induced subgraphs, which thus…

Graph Neural Networks (GNNs) show strong expressive power on graph data mining, by aggregating information from neighbors and using the integrated representation in the downstream tasks. The same aggregation methods and parameters for each…

Graph Neural Networks (GNNs), despite achieving remarkable performance across different tasks, are theoretically bounded by the 1-Weisfeiler-Lehman test, resulting in limitations in terms of graph expressivity. Even though prior works on…

Mixture-of-experts networks (MoEs) have demonstrated remarkable efficiency in modern deep learning. Despite their empirical success, the theoretical foundations underlying their ability to model complex tasks remain poorly understood. In…

Graph data are inherently complex and heterogeneous, leading to a high natural diversity of distributional shifts. However, it remains unclear how to build machine learning architectures that generalize to the complex distributional shifts…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Numerous subgraph-enhanced graph neural networks (GNNs) have emerged recently, provably boosting the expressive power of standard (message-passing) GNNs. However, there is a limited understanding of how these approaches relate to each other…

Link prediction, which aims to forecast unseen connections in graphs, is a fundamental task in graph machine learning. Heuristic methods, leveraging a range of different pairwise measures such as common neighbors and shortest paths, often…

Graph Neural Networks (GNNs) are limited in their expressive power, struggle with long-range interactions and lack a principled way to model higher-order structures. These problems can be attributed to the strong coupling between the…

Message Passing Neural Networks (MPNNs) are a common type of Graph Neural Network (GNN), in which each node's representation is computed recursively by aggregating representations (messages) from its immediate neighbors akin to a…