Related papers: Self-supervised Representations and Node Embedding…

Graph representation learning has been widely studied and demonstrated effectiveness in various graph tasks. Most existing works embed graph data in the Euclidean space, while recent works extend the embedding models to hyperbolic or…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect…

Understanding and predicting interface diffusion phenomena in materials is crucial for various industrial applications, including semiconductor manufacturing, battery technology, and catalysis. In this study, we propose a novel approach…

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting material properties, yet they often struggle to capture many-body interactions and require extensive manual feature engineering. Here, we present EOSnet (Embedded…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

Predicting the properties of a molecule from its structure is a challenging task. Recently, deep learning methods have improved the state of the art for this task because of their ability to learn useful features from the given data. By…

Existing Graph Neural Network (GNN) methods that learn inductive unsupervised graph representations focus on learning node and edge representations by predicting observed edges in the graph. Although such approaches have shown advances in…

Owing to the remarkable capability of extracting effective graph embeddings, graph convolutional network (GCN) and its variants have been successfully applied to a broad range of tasks, such as node classification, link prediction, and…

Most Graph Neural Networks (GNNs) cannot distinguish some graphs or indeed some pairs of nodes within a graph. This makes it impossible to solve certain classification tasks. However, adding additional node features to these models can…

Graph neural networks for heterogeneous graph embedding is to project nodes into a low-dimensional space by exploring the heterogeneity and semantics of the heterogeneous graph. However, on the one hand, most of existing heterogeneous graph…

Learning useful node and graph representations with graph neural networks (GNNs) is a challenging task. It is known that deep GNNs suffer from over-smoothing where, as the number of layers increases, node representations become nearly…

Recently there has been a significant effort to automate UV mapping, the process of mapping 3D-dimensional surfaces to the UV space while minimizing distortion and seam length. Although state-of-the-art methods, Autocuts and OptCuts,…

Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

Graph neural networks (GNN) are a promising tool to predict magnetic properties of large multi-grain structures, which can speed up the search for rare-earth free permanent magnets. In this paper, we use our magnetic simulation data to…

Current graph representation learning techniques use Graph Neural Networks (GNNs) to extract features from dataset embeddings. In this work, we examine the quality of these embeddings and assess how changing them can affect the accuracy of…

Graph Neural Networks (GNNs), which generalize the deep neural networks to graph-structured data, have achieved great success in modeling graphs. However, as an extension of deep learning for graphs, GNNs lack explainability, which largely…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

Graph convolutional neural networks~(GCNs) have recently demonstrated promising results on graph-based semi-supervised classification, but little work has been done to explore their theoretical properties. Recently, several deep neural…

While Graph Neural Networks (GNNs) are powerful models for learning representations on graphs, most state-of-the-art models do not have significant accuracy gain beyond two to three layers. Deep GNNs fundamentally need to address: 1).…