Related papers: Efficient, Interpretable Graph Neural Network Repr…

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

As integrated circuit scale grows and design complexity rises, effective circuit representation helps support logic synthesis, formal verification, and other automated processes in electronic design automation. And-Inverter Graphs (AIGs),…

The emergence of deep learning (DL) has provided great opportunities for the high-throughput analysis of atomic-resolution micrographs. However, the DL models trained by image patches in fixed size generally lack efficiency and flexibility…

Point cloud analysis is an area of increasing interest due to the development of 3D sensors that are able to rapidly measure the depth of scenes accurately. Unfortunately, applying deep learning techniques to perform point cloud analysis is…

Molecular representation learning is a crucial task in predicting molecular properties. Molecules are often modeled as graphs where atoms and chemical bonds are represented as nodes and edges, respectively, and Graph Neural Networks (GNNs)…

Graph Neural Networks (GNNs) are powerful techniques in representation learning for graphs and have been increasingly deployed in a multitude of different applications that involve node- and graph-wise tasks. Most existing studies solve…

Various Graph Neural Networks (GNNs) have been successful in analyzing data in non-Euclidean spaces, however, they have limitations such as oversmoothing, i.e., information becomes excessively averaged as the number of hidden layers…

Graph Neural Networks (GNNs) are routinely used in molecular physics, social sciences, and economics to model many-body interactions in graph-like systems. However, GNNs are inherently local and can suffer from information flow bottlenecks.…

Unsupervised graph representation learning aims to learn low-dimensional node embeddings without supervision while preserving graph topological structures and node attributive features. Previous graph neural networks (GNN) require a large…

Graphs are a powerful tool for representing and analyzing unstructured, non-Euclidean data ubiquitous in the healthcare domain. Two prominent examples are molecule property prediction and brain connectome analysis. Importantly, recent works…

Variational Graph Autoencoders (VGAEs) are powerful models for unsupervised learning of node representations from graph data. In this work, we systematically analyze modeling node attributes in VGAEs and show that attribute decoding is…

In the recent years, the domain of fast flow field prediction has been vastly dominated by pixel-based convolutional neural networks. Yet, the recent advent of graph convolutional neural networks (GCNNs) have attracted a considerable…

Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active interactions with the target proteins. However, the key…

Convolutional neural networks (CNNs) have massively impacted visual recognition in 2D images, and are now ubiquitous in state-of-the-art approaches. CNNs do not easily extend, however, to data that are not represented by regular grids, such…

Forecasting electricity demand is increasingly challenging as energy systems become more decentralized and intertwined with renewable sources. Graph Neural Networks (GNNs) have recently emerged as a powerful paradigm to model spatial…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

In this work, we provide a new formulation for Graph Convolutional Neural Networks (GCNNs) for link prediction on graph data that addresses common challenges for biomedical knowledge graphs (KGs). We introduce a regularized attention…

Graph Convolutional Network (GCN) has achieved extraordinary success in learning effective task-specific representations of nodes in graphs. However, regarding Heterogeneous Information Network (HIN), existing HIN-oriented GCN methods still…

In this work, we are interested in generalizing convolutional neural networks (CNNs) from low-dimensional regular grids, where image, video and speech are represented, to high-dimensional irregular domains, such as social networks, brain…

Graph Neural Networks (GNNs) are deep learning models that take graph data as inputs, and they are applied to various tasks such as traffic prediction and molecular property prediction. However, owing to the complexity of the GNNs, it has…