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This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

Graph-based Neural Networks (GNNs) are recent models created for learning representations of nodes (and graphs), which have achieved promising results when detecting patterns that occur in large-scale data relating different entities. Among…

While Graph Neural Networks (GNNs) have achieved remarkable success, their design largely relies on empirical intuition rather than theoretical understanding. In this paper, we present a comprehensive analysis of GNN behavior through three…

Graph Neural Networks (GNNs) have emerged as a powerful tool to capture intricate network patterns, achieving success across different domains. However, existing GNNs require careful domain-specific architecture designs and training from…

Theoretical studies on the representation power of GNNs have been centered around understanding the equivalence of GNNs, using WL-Tests for detecting graph isomorphism. In this paper, we argue that such equivalence ignores the accompanying…

Due to the homophily assumption in graph convolution networks (GNNs), a common consensus in the graph node classification task is that GNNs perform well on homophilic graphs but may fail on heterophilic graphs with many inter-class edges.…

Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the performance of ML models critically depends on the quality,…

We test the efficiency of applying Geometric Deep Learning to the problems in low-dimensional topology in a certain simple setting. Specifically, we consider the class of 3-manifolds described by plumbing graphs and use Graph Neural…

Graph neural networks (GNNs) aim to learn well-trained representations in a lower-dimension space for downstream tasks while preserving the topological structures. In recent years, attention mechanism, which is brilliant in the fields of…

Graph Neural Networks (GNNs) are a class of neural networks designed to extract information from the graphical structure of data. Graph Convolutional Networks (GCNs) are a widely used type of GNN for transductive graph learning problems…

In this paper, we propose a spatial graph convolution (GC) to classify signals on a graph. Existing GC methods are limited to using the structural information in the feature space. Additionally, the single step of GCs only uses features on…

Graph Neural Networks (GNNs) are widely used in graph data mining tasks. Traditional GNNs follow a message passing scheme that can effectively utilize local and structural information. However, the phenomena of over-smoothing and…

Understanding protein structure-function relationships is a key challenge in computational biology, with applications across the biotechnology and pharmaceutical industries. While it is known that protein structure directly impacts protein…

The application of graph neural networks (GNNs) to the domain of electrical power grids has high potential impact on smart grid monitoring. Even though there is a natural correspondence of power flow to message-passing in GNNs, their…

Graph Neural Networks (GNNs) are deep-learning architectures designed for graph-type data, where understanding relationships among individual observations is crucial. However, achieving promising GNN performance, especially on unseen data,…

Recently, Graph Neural Networks (GNNs) have greatly advanced the task of graph classification. Typically, we first build a unified GNN model with graphs in a given training set and then use this unified model to predict labels of all the…

The performance of sparse matrix computation highly depends on the matching of the matrix format with the underlying structure of the data being computed on. Different sparse matrix formats are suitable for different structures of data.…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

Higher-order graph neural networks (HOGNNs) and the related architectures from Topological Deep Learning are an important class of GNN models that harness polyadic relations between vertices beyond plain edges. They have been used to…

Graph Neural Networks (GNNs) have excelled in predicting graph properties in various applications ranging from identifying trends in social networks to drug discovery and malware detection. With the abundance of new architectures and…