相关论文: Towards Principled Graph Transformers

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs…

We propose a graph-oriented attention-based explainability method for tabular data. Tasks involving tabular data have been solved mostly using traditional tree-based machine learning models which have the challenges of feature selection and…

Despite the exciting performance, Transformer is criticized for its excessive parameters and computation cost. However, compressing Transformer remains as an open problem due to its internal complexity of the layer designs, i.e., Multi-Head…

Graph Transformers (GTs) have emerged as powerful architectures for graph-structured data, yet remain constrained by rigid designs and lack quantifiable interpretability. Current state-of-the-art GTs commit to fixed GNN types across all…

Graph neural networks (GNNs) have become the standard learning architectures for graphs. GNNs have been applied to numerous domains ranging from quantum chemistry, recommender systems to knowledge graphs and natural language processing. A…

Graph Representation Learning (GRL) is an influential methodology, enabling a more profound understanding of graph-structured data and aiding graph clustering, a critical task across various domains. The recent incursion of attention…

The dominant graph-to-sequence transduction models employ graph neural networks for graph representation learning, where the structural information is reflected by the receptive field of neurons. Unlike graph neural networks that restrict…

Pretraining plays a pivotal role in acquiring generalized knowledge from large-scale data, achieving remarkable successes as evidenced by large models in CV and NLP. However, progress in the graph domain remains limited due to fundamental…

Recently, transformer architectures for graphs emerged as an alternative to established techniques for machine learning with graphs, such as (message-passing) graph neural networks. So far, they have shown promising empirical results, e.g.,…

Graph Neural Networks (GNNs) have emerged as prominent models for representation learning on graph structured data. GNNs follow an approach of message passing analogous to 1-dimensional Weisfeiler Lehman (1-WL) test for graph isomorphism…

A hypergraph consists of a set of nodes along with a collection of subsets of the nodes called hyperedges. Higher-order link prediction is the task of predicting the existence of a missing hyperedge in a hypergraph. A hyperedge…

We show that viewing graphs as sets of node features and incorporating structural and positional information into a transformer architecture is able to outperform representations learned with classical graph neural networks (GNNs). Our…

Transformers have demonstrated success in graph learning, particularly for node-level tasks. However, existing methods encounter an information bottleneck when generating graph-level representations. The prevalent single token paradigm…

Dynamic graph embedding has emerged as a very effective technique for addressing diverse temporal graph analytic tasks (i.e., link prediction, node classification, recommender systems, anomaly detection, and graph generation) in various…

Temporal Graph Neural Networks have garnered substantial attention for their capacity to model evolving structural and temporal patterns while exhibiting impressive performance. However, it is known that these architectures are encumbered…

Graph Attention Network (GAT) is one of the most popular Graph Neural Network (GNN) architecture, which employs the attention mechanism to learn edge weights and has demonstrated promising performance in various applications. However, since…

Graph neural networks (GNNs) largely rely on the message-passing paradigm, where nodes iteratively aggregate information from their neighbors. Yet, standard message passing neural networks (MPNNs) face well-documented theoretical and…

Graph Neural Networks (GNNs) have shown impressive performance in graph representation learning, but they face challenges in capturing long-range dependencies due to their limited expressive power. To address this, Graph Transformers (GTs)…

Transformers have achieved remarkable performance in widespread fields, including natural language processing, computer vision and graph mining. However, vanilla Transformer architectures have not yielded promising improvements in the…

Various classes of Graph Neural Networks (GNN) have been proposed and shown to be successful in a wide range of applications with graph structured data. In this paper, we propose a theoretical framework able to compare the expressive power…