Related papers: Graph-based machine learning beyond stable materia…
Graph Neural Networks (GNNs) are a framework for graph representation learning, where a model learns to generate low dimensional node embeddings that encapsulate structural and feature-related information. GNNs are usually trained in an…
Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…
Graph Drawing techniques have been developed in the last few years with the purpose of producing aesthetically pleasing node-link layouts. Recently, the employment of differentiable loss functions has paved the road to the massive usage of…
Despite much research, Graph Neural Networks (GNNs) still do not display the favorable scaling properties of other deep neural networks such as Convolutional Neural Networks and Transformers. Previous work has identified issues such as…
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…
Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials. MLFFs have hitherto largely been designed and fitted for specific systems and are not usually transferable to…
Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications.…
In recent years, various deep learning architectures have been proposed to solve complex challenges (e.g. spatial dependency, temporal dependency) in traffic domain, which have achieved satisfactory performance. These architectures are…
Graph embedding, aiming to learn low-dimensional representations (aka. embeddings) of nodes, has received significant attention recently. Recent years have witnessed a surge of efforts made on static graphs, among which Graph Convolutional…
Graph neural networks (GNNs) provide state-of-the-art results in a wide variety of tasks which typically involve predicting features at the vertices of a graph. They are built from layers of graph convolutions which serve as a powerful…
Overcoming the challenge of limited data availability within materials science is crucial for the broad-based applicability of machine learning within materials science. One pathway to overcome this limited data availability is to use the…
Pre-training on graph neural networks (GNNs) aims to learn transferable knowledge for downstream tasks with unlabeled data, and it has recently become an active research area. The success of graph pre-training models is often attributed to…
We study Graph Convolutional Networks (GCN) from the graph signal processing viewpoint by addressing a difference between learning graph filters with fully connected weights versus trainable polynomial coefficients. We find that by stacking…
Graph transformer networks (GTN) are a variant of graph convolutional networks (GCN) that are targeted to heterogeneous graphs in which nodes and edges have associated type information that can be exploited to improve inference accuracy.…
Geometric deep learning is an emerging technique in Artificial Intelligence (AI) driven cheminformatics, however the unique implications of different Graph Neural Network (GNN) architectures are poorly explored, for this space. This study…
Supervised machine learning algorithms, such as graph neural networks (GNN), have successfully predicted material properties. However, the superior performance of GNN usually relies on end-to-end learning on large material datasets, which…
Graph-structured data are pervasive in the real-world such as social networks, molecular graphs and transaction networks. Graph neural networks (GNNs) have achieved great success in representation learning on graphs, facilitating various…
This paper reviews the applications of Graph Neural Networks (GNNs), Graph Convolutional Networks (GCNs), and Convolutional Neural Networks (CNNs) in blockchain technology. As the complexity and adoption of blockchain networks continue to…
Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…
Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite…