相关论文: HyPE-GT: where Graph Transformers meet Hyperbolic …

Graph Neural Networks are notorious for its memory consumption. A recent Transformer-based GNN called Graph Transformer is shown to obtain superior performances when long range dependencies exist. However, combining graph data and…

Hypergraphs, with their capacity to depict high-order relationships, have emerged as a significant extension of traditional graphs. Although Graph Neural Networks (GNNs) have remarkable performance in graph representation learning, their…

We aim to deepen the theoretical understanding of Graph Neural Networks (GNNs) on large graphs, with a focus on their expressive power. Existing analyses relate this notion to the graph isomorphism problem, which is mostly relevant for…

Most previous heterogeneous graph embedding models represent elements in a heterogeneous graph as vector representations in a low-dimensional Euclidean space. However, because heterogeneous graphs inherently possess complex structures, such…

Fully connected Graph Transformers (GT) have rapidly become prominent in the static graph community as an alternative to Message-Passing models, which suffer from a lack of expressivity, oversquashing, and under-reaching. However, in a…

In this work, we propose novel families of positional encodings tailored to graph neural networks obtained with quantum computers. These encodings leverage the long-range correlations inherent in quantum systems that arise from mapping the…

We conducted empirical experiments to assess the transferability of a light curve transformer to datasets with different cadences and magnitude distributions using various positional encodings (PEs). We proposed a new approach to…

Graph Transformer (GT), as a special type of Graph Neural Networks (GNNs), utilizes multi-head attention to facilitate high-order message passing. However, this also imposes several limitations in node classification applications: 1) nodes…

Graph Transformers (GTs) have recently demonstrated remarkable performance across diverse domains. By leveraging attention mechanisms, GTs are capable of modeling long-range dependencies and complex structural relationships beyond local…

Learning representations for graphs plays a critical role in a wide spectrum of downstream applications. In this paper, we summarize the limitations of the prior works in three folds: representation space, modeling dynamics and modeling…

Auto-encoders have emerged as a successful framework for unsupervised learning. However, conventional auto-encoders are incapable of utilizing explicit relations in structured data. To take advantage of relations in graph-structured data,…

The Transformer architecture has gained growing attention in graph representation learning recently, as it naturally overcomes several limitations of graph neural networks (GNNs) by avoiding their strict structural inductive biases and…

We establish connections between the Transformer architecture, originally introduced for natural language processing, and Graph Neural Networks (GNNs) for representation learning on graphs. We show how Transformers can be viewed as message…

Graph Neural Networks (GNNs) bring the power of deep representation learning to graph and relational data and achieve state-of-the-art performance in many applications. GNNs compute node representations by taking into account the topology…

Contemporary graph learning algorithms are not well-defined for large molecules since they do not consider the hierarchical interactions among the atoms, which are essential to determine the molecular properties of macromolecules. In this…

In the realm of Graph Neural Networks (GNNs), two exciting research directions have recently emerged: Subgraph GNNs and Graph Transformers. In this paper, we propose an architecture that integrates both approaches, dubbed Subgraphormer,…

Graph neural networks (GNNs) are the primary tool for processing graph-structured data. Unfortunately, the most commonly used GNNs, called Message Passing Neural Networks (MPNNs) suffer from several fundamental limitations. To overcome…

Recent advancements in large-scale pre-training have shown the potential to learn generalizable representations for downstream tasks. In the graph domain, however, capturing and transferring structural information across different graph…

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…

Graph transformers need strong inductive biases to derive meaningful attention scores. Yet, current methods often fall short in capturing longer ranges, hierarchical structures, or community structures, which are common in various graphs…