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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…

The complicated syntax structure of natural language is hard to be explicitly modeled by sequence-based models. Graph is a natural structure to describe the complicated relation between tokens. The recent advance in Graph Neural Networks…

Session-based recommendation systems suggest relevant items to users by modeling user behavior and preferences using short-term anonymous sessions. Existing methods leverage Graph Neural Networks (GNNs) that propagate and aggregate…

This thesis presents a local-to-global perspective on graph neural networks (GNN), the leading architecture to process graph-structured data. After categorizing GNN into local Message Passing Neural Networks (MPNN) and global Graph…

We propose a recipe on how to build a general, powerful, scalable (GPS) graph Transformer with linear complexity and state-of-the-art results on a diverse set of benchmarks. Graph Transformers (GTs) have gained popularity in the field of…

Graph neural networks (GNNs) are fundamental tools in graph machine learning. The performance of GNNs relies crucially on the availability of informative node features, which can be limited or absent in real-life datasets and applications.…

Dynamic interactions between entities are prevalent in domains like social platforms, financial systems, healthcare, and e-commerce. These interactions can be effectively represented as time-evolving graphs, where predicting future…

Graph Representation Learning (GRL) has become essential for modern graph data mining and learning tasks. GRL aims to capture the graph's structural information and exploit it in combination with node and edge attributes to compute…

Recent advent of graph signal processing (GSP) has spurred intensive studies of signals that live naturally on irregular data kernels described by graphs (e.g., social networks, wireless sensor networks). Though a digital image contains…

Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

Graph Transformers (GTs), which integrate message passing and self-attention mechanisms simultaneously, have achieved promising empirical results in graph prediction tasks. However, the design of scalable and topology-aware node…

Graph rewiring has emerged as a key technique to alleviate over-squashing in Graph Neural Networks (GNNs) and Graph Transformers by modifying the graph topology to improve information flow. While effective, rewiring inherently alters the…

We introduce an architecture for processing signals supported on hypergraphs via graph neural networks (GNNs), which we call a Hyper-graph Expansion Neural Network (HENN), and provide the first bounds on the stability and transferability…

Graph Neural Networks (GNNs) have recently become the predominant tools for studying graph data. Despite state-of-the-art performance on graph classification tasks, GNNs are overwhelmingly trained in a single domain under supervision, thus…

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…

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…

Graph neural networks (GNN) have shown outstanding applications in many fields where data is fundamentally represented as graphs (e.g., chemistry, biology, recommendation systems). In this vein, communication networks comprise many…

Hyperspectral object tracking using snapshot mosaic cameras is emerging as it provides enhanced spectral information alongside spatial data, contributing to a more comprehensive understanding of material properties. Using transformers,…

Graph classification is an important learning task for graph-structured data. Graph neural networks (GNNs) have recently gained growing attention in graph learning and have shown significant improvements in many important graph problems.…

Many systems comprising entities in interactions can be represented as graphs, whose structure gives significant insights about how these systems work. Network theory has undergone further developments, in particular in relation to…