相关论文: Benchmarking Graphormer on Large-Scale Molecular M…

Pre-trained graph neural networks (GNNs) transfer well, but adapting them to downstream tasks remains challenging due to mismatches between pre-training objectives and task requirements. Graph prompt tuning offers a parameter-efficient…

Recently, Transformer model, which has achieved great success in many artificial intelligence fields, has demonstrated its great potential in modeling graph-structured data. Till now, a great variety of Transformers has been proposed to…

Geometric graph neural networks (GNNs) have emerged as powerful tools for modeling molecular geometry. However, they encounter limitations in effectively capturing long-range interactions in large molecular systems. To address this…

Simulating physics using Graph Neural Networks (GNNs) is predominantly driven by message-passing architectures, which face challenges in scaling and efficiency, particularly in handling large, complex meshes. These architectures have…

Graph Transformers (GTs) have demonstrated a strong capability in modeling graph structures by addressing the intrinsic limitations of graph neural networks (GNNs), such as over-smoothing and over-squashing. Recent studies have proposed…

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,…

Relational data present in real world graph representations demands for tools capable to study it accurately. In this regard Graph Neural Network (GNN) is a powerful tool, wherein various models for it have also been developed over the past…

Deep learning (DL) is characterised by its dynamic nature, with new deep neural network (DNN) architectures and approaches emerging every few years, driving the field's advancement. At the same time, the ever-increasing use of mobile…

While graph heterophily has been extensively studied in recent years, a fundamental research question largely remains nascent: How and to what extent will graph heterophily affect the prediction performance of graph neural networks (GNNs)?…

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 (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

Fine-tuning pre-trained models has recently yielded remarkable performance gains in graph neural networks (GNNs). In addition to pre-training techniques, inspired by the latest work in the natural language fields, more recent work has…

Transformers have achieved remarkable performance in a myriad of fields including natural language processing and computer vision. However, when it comes to the graph mining area, where graph neural network (GNN) has been the dominant…

In this technical report, we present our solution of KDD Cup 2021 OGB Large-Scale Challenge - PCQM4M-LSC Track. We adopt Graphormer and ExpC as our basic models. We train each model by 8-fold cross-validation, and additionally train two…

Graph neural networks (GNNs) have been predominantly driven by message-passing, where node representations are iteratively updated via local neighborhood aggregation. Despite their success, message-passing suffers from fundamental…

The advent of Graph Neural Networks (GNNs) has revolutionized the field of machine learning, offering a novel paradigm for learning on graph-structured data. Unlike traditional neural networks, GNNs are capable of capturing complex…

The pre-train then fine-tune approach has advanced GNNs by enabling general knowledge capture without task-specific labels. However, an objective gap between pre-training and downstream tasks limits its effectiveness. Recent graph prompting…

Transformers, adapted from natural language processing, are emerging as a leading approach for graph representation learning. Contemporary graph transformers often treat nodes or edges as separate tokens. This approach leads to…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…