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Scene graphs have proven to be highly effective for various scene understanding tasks due to their compact and explicit representation of relational information. However, current methods often overlook the critical importance of preserving…
Recent advances in Graph Neural Networks (GNNs) have revolutionized graph-structured data modeling, yet traditional GNNs struggle with complex heterogeneous structures prevalent in real-world scenarios. Despite progress in handling…
Graph Neural Networks (GNNs) have been widely used for modeling graph-structured data. With the development of numerous GNN variants, recent years have witnessed groundbreaking results in improving the scalability of GNNs to work on static…
Graph neural networks (GNN) have shown great advantages in many graph-based learning tasks but often fail to predict accurately for a task-based on sets of nodes such as link/motif prediction and so on. Many works have recently proposed to…
In recent years, Graph Neural Networks (GNNs) appear to be state-of-the-art algorithms for analyzing non-euclidean graph data. By applying deep-learning to extract high-level representations from graph structures, GNNs achieve extraordinary…
The ability to compute similarity scores between graphs based on metrics such as Graph Edit Distance (GED) is important in many real-world applications. Computing exact GED values is typically an NP-hard problem and traditional algorithms…
Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…
Predicting the effect of amino acid mutations on enzyme thermodynamic stability (DDG) is fundamental to protein engineering and drug design. While recent deep learning approaches have shown promise, they often process sequence and structure…
Graph Neural Networks (GNNs) have emerged as powerful tools for supervised machine learning over graph-structured data, while sampling-based node representation learning is widely utilized in unsupervised learning. However, scalability…
With the growing adoption of graph neural networks (GNNs), explaining their predictions has become increasingly important. However, attributing predictions to specific edges or features remains computationally expensive. For example,…
Graph-structured data such as social networks, functional brain networks, gene regulatory networks, communications networks have brought the interest in generalizing deep learning techniques to graph domains. In this paper, we are…
Mesh-based graph neural networks (GNNs) have become effective surrogates for PDE simulations, yet their deep message passing incurs high cost and over-smoothing on large, long-range meshes; hierarchical GNNs shorten propagation paths but…
Large-scale graph training is a notoriously challenging problem for graph neural networks (GNNs). Due to the nature of evolving graph structures into the training process, vanilla GNNs usually fail to scale up, limited by the GPU memory…
Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…
Geometric graph neural networks (GNNs) that respect E(3) symmetries have achieved strong performance on small molecule modeling, but they face scalability and expressiveness challenges when applied to large biomolecules such as RNA and…
Graph Convolutional Networks (GCN) is a pioneering model for graph-based semi-supervised learning. However, GCN does not perform well on sparsely-labeled graphs. Its two-layer version cannot effectively propagate the label information to…
Graph-based data present unique challenges and opportunities for machine learning. Graph Neural Networks (GNNs), and especially those algorithms that capture graph topology through message passing for neighborhood aggregation, have been a…
Convolutional Neural Networks (CNN) and Vision Transformers (ViT) have dominated the field of Computer Vision (CV). Graph Neural Networks (GNN) have performed remarkably well across diverse domains because they can represent complex…
Hypergraph neural networks (HNNs) using neural networks to encode hypergraphs provide a promising way to model higher-order relations in data and further solve relevant prediction tasks built upon such higher-order relations. However,…
Modeling and generating graphs is fundamental for studying networks in biology, engineering, and social sciences. However, modeling complex distributions over graphs and then efficiently sampling from these distributions is challenging due…