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Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

It is well established that graph neural networks (GNNs) can be interpreted and designed from the perspective of optimization objective. With this clear optimization objective, the deduced GNNs architecture has sound theoretical foundation,…

Recently, message-passing graph neural networks (MPNNs) have shown potential for solving combinatorial and continuous optimization problems due to their ability to capture variable-constraint interactions. While existing approaches leverage…

Graph neural networks (GNNs) have been applied into a variety of graph tasks. Most existing work of GNNs is based on the assumption that the given graph data is optimal, while it is inevitable that there exists missing or incomplete edges…

Graph Neural Networks (GNNs) are exemplary deep models designed for graph data. Message passing mechanism enables GNNs to effectively capture graph topology and push the performance boundaries across various graph tasks. However, the trend…

Graph neural networks (GNNs) realize great success in graph learning but suffer from performance loss when meeting heterophily, i.e. neighboring nodes are dissimilar, due to their local and uniform aggregation. Existing attempts of…

Matrix completion problems arise in many applications including recommendation systems, computer vision, and genomics. Increasingly larger neural networks have been successful in many of these applications, but at considerable computational…

Graph neural networks have been successful in many learning problems and real-world applications. A recent line of research explores the power of graph neural networks to solve combinatorial and graph algorithmic problems such as subgraph…

Graph neural networks (GNNs) process large-scale graphs consisting of a hundred billion edges. In contrast to traditional deep learning, unique behaviors of the emerging GNNs are engaged with a large set of graphs and embedding data on…

Graph Neural Networks (GNNs) are a promising deep learning approach for circumventing many real-world problems on graph-structured data. However, these models usually have at least one of four fundamental limitations: over-smoothing,…

Heterogeneous Graph Neural Networks (HGNNs) have expanded graph representation learning to heterogeneous graph fields. Recent studies have demonstrated their superior performance across various applications, including medical analysis and…

Many combinatorial optimization problems can be phrased in the language of constraint satisfaction problems. We introduce a graph neural network architecture for solving such optimization problems. The architecture is generic; it works for…

Many supervised learning tasks have intrinsic symmetries, such as translational and rotational symmetry in image classifications. These symmetries can be exploited to enhance performance. We formulate the symmetry constraints into a concise…

Graph Neural Networks (GNNs) have demonstrated impressive capabilities in modeling graph-structured data, while Spiking Neural Networks (SNNs) offer high energy efficiency through sparse, event-driven computation. However, existing spiking…

Most of current neural network models in quantum chemistry (QC) exclude the molecular symmetry, separate the well-correlated real space (R space), and momenta space (K space) into two individuals, which lack the essential physics in…

Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…

Graph Neural Networks (GNNs) have shown great potential in the field of graph representation learning. Standard GNNs define a local message-passing mechanism which propagates information over the whole graph domain by stacking multiple…

Mesh-based Graph Neural Networks (GNNs) have recently shown capabilities to simulate complex multiphysics problems with accelerated performance times. However, mesh-based GNNs require a large number of message-passing (MP) steps and suffer…

The proliferation of extensive neural network architectures, particularly deep learning models, presents a challenge in terms of resource-intensive training. GPU memory constraints have become a notable bottleneck in training such sizable…

Current graph neural networks (GNNs) lack generalizability with respect to scales (graph sizes, graph diameters, edge weights, etc..) when solving many graph analysis problems. Taking the perspective of synthesizing graph theory programs,…