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Accurately predicting stock market movements remains a formidable challenge due to the inherent volatility and complex interdependencies among stocks. Although multi-scale Graph Neural Networks (GNNs) hold potential for modeling these…

The problem of representing nodes in a signed network as low-dimensional vectors, known as signed network embedding (SNE), has garnered considerable attention in recent years. While several SNE methods based on graph convolutional networks…

Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However,…

Many real-world graphs (networks) are heterogeneous with different types of nodes and edges. Heterogeneous graph embedding, aiming at learning the low-dimensional node representations of a heterogeneous graph, is vital for various…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

The ability to discriminate between generative graph models is critical to understanding complex structural patterns in both synthetic graphs and the real-world structures that they emulate. While Graph Neural Networks (GNNs) have seen…

Graph Convolutional Networks (GCNs) have gained great popularity in tackling various analytics tasks on graph and network data. However, some recent studies raise concerns about whether GCNs can optimally integrate node features and…

Graph Convolution Networks (GCN) are widely used in learning graph representations due to their effectiveness and efficiency. However, they suffer from the notorious over-smoothing problem, in which the learned representations of densely…

Machine Learning surrogates for Computational Fluid Dynamics (CFD), particularly Graph Neural Networks (GNNs) and Transformers, have become a new important approach for accelerating physics simulations. However, we identify a critical…

Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Multivariate time series (MTS) forecasting is an essential problem in many fields. Accurate forecasting results can effectively help decision-making. To date, many MTS forecasting methods have been proposed and widely applied. However,…

Synthetic lethality (SL) prediction is used to identify if the co-mutation of two genes results in cell death. The prevalent strategy is to abstract SL prediction as an edge classification task on gene nodes within SL data and achieve it…

Graph are a ubiquitous data representation, as they represent a flexible and compact representation. For instance, the 3D structure of RNA can be efficiently represented as $\textit{2.5D graphs}$, graphs whose nodes are nucleotides and…

Agglomeration-based strategies are important both within adaptive refinement algorithms and to construct scalable multilevel algebraic solvers. In order to automatically perform agglomeration of polygonal grids, we propose the use of…

Graph Neural Networks (GNNs) have emerged as a prominent research topic in the field of machine learning. Existing GNN models are commonly categorized into two types: spectral GNNs, which are designed based on polynomial graph filters, and…

This paper presents HGEN that pioneers ensemble learning for heterogeneous graphs. We argue that the heterogeneity in node types, nodal features, and local neighborhood topology poses significant challenges for ensemble learning,…

It remains a challenging task to generate a vast variety of novel compounds with desirable pharmacological properties. In this work, a generative network complex (GNC) is proposed as a new platform for designing novel compounds, predicting…

Graph convolutional network (GCN) is generalization of convolutional neural network (CNN) to work with arbitrarily structured graphs. A binary adjacency matrix is commonly used in training a GCN. Recently, the attention mechanism allows the…