Related papers: Towards Interpretable Sparse Graph Representation …

The ability of Graph Neural Networks (GNNs) to capture long-range and global topology information is limited by the scope of conventional graph Laplacian, leading to unsatisfactory performance on some datasets, particularly on heterophilic…

Graph pooling compresses graphs and summarises their topological properties and features in a vectorial representation. It is an essential part of deep graph representation learning and is indispensable in graph-level tasks like…

Graph Neural Networks (GNNs) are powerful techniques in representation learning for graphs and have been increasingly deployed in a multitude of different applications that involve node- and graph-wise tasks. Most existing studies solve…

Graph neural networks (GNNs) hold the promise of learning efficient representations of graph-structured data, and one of its most important applications is semi-supervised node classification. However, in this application, GNN frameworks…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Graph neural networks have been widely used on modeling graph data, achieving impressive results on node classification and link prediction tasks. Yet, obtaining an accurate representation for a graph further requires a pooling function…

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Graph Neural Networks (GNNs) achieve outstanding performance across graph-based tasks but remain difficult to interpret. In this paper, we revisit foundational assumptions underlying model-level explanation methods for GNNs, namely: (1)…

The development of self-supervised graph pre-training methods is a crucial ingredient in recent efforts to design robust graph foundation models (GFMs). Structure-based pre-training methods are under-explored yet crucial for downstream…

Graph Neural Networks (GNNs) have achieved notable success in the analysis of non-Euclidean data across a wide range of domains. However, their applicability is constrained by the dependence on the observed graph structure. To solve this…

Graph neural networks (GNNs) are highly effective on a variety of graph-related tasks; however, they lack interpretability and transparency. Current explainability approaches are typically local and treat GNNs as black-boxes. They do not…

Research into deep learning models for molecular property prediction has primarily focused on the development of better Graph Neural Network (GNN) architectures. Though new GNN variants continue to improve performance, their modifications…

Graph neural networks (GNNs) have demonstrated great success in representation learning for graph-structured data. The layer-wise graph convolution in GNNs is shown to be powerful at capturing graph topology. During this process, GNNs are…

Graph Neural Networks (GNNs) have shown great promise in modeling relationships between nodes in a graph, but capturing higher-order relationships remains a challenge for large-scale networks. Previous studies have primarily attempted to…

In this paper, a novel multi-view methodology for graph-based neural networks is proposed. A systematic and methodological adaptation of the key concepts of classical deep learning methods such as convolution, pooling and multi-view…

Extracting informative representations of molecules using Graph neural networks (GNNs) is crucial in AI-driven drug discovery. Recently, the graph research community has been trying to replicate the success of self-supervised pretraining in…

Recent years have seen the vast potential of Graph Neural Networks (GNN) in many fields where data is structured as graphs (e.g., chemistry, recommender systems). In particular, GNNs are becoming increasingly popular in the field of…

Graph Neural Networks (GNNs) excel in handling graph-structured data but often underperform in link prediction tasks compared to classical methods, mainly due to the limitations of the commonly used message-passing principle. Notably, their…

We consider the problem of offline, pool-based active semi-supervised learning on graphs. This problem is important when the labeled data is scarce and expensive whereas unlabeled data is easily available. The data points are represented by…

Graph pooling is a central component of a myriad of graph neural network (GNN) architectures. As an inheritance from traditional CNNs, most approaches formulate graph pooling as a cluster assignment problem, extending the idea of local…