相关论文: Graph Convolutional Neural Networks for Polymers P…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

Agglomeration-based strategies are important both within adaptive refinement algorithms and to construct scalable multilevel algebraic solvers. In order to automatically perform agglomeration of polygonal grids, we propose the use of…

This paper reviews graph convolutional neural networks (GCNNs) through the lens of edge-variant graph filters. The edge-variant graph filter is a finite order, linear, and local recursion that allows each node, in each iteration, to weigh…

Graph neural networks (GNN) has been demonstrated to be effective in classifying graph structures. To further improve the graph representation learning ability, hierarchical GNN has been explored. It leverages the differentiable pooling to…

The digitalization of automation engineering generates large quantities of engineering data that is interlinked in knowledge graphs. Classifying and clustering subgraphs according to their functionality is useful to discover functionally…

While deep learning (DL) architectures like convolutional neural networks (CNNs) have enabled effective solutions in image denoising, in general their implementations overly rely on training data, lack interpretability, and require tuning…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i)…

Message-passing neural networks (MPNN) have shown extremely high efficiency and accuracy in predicting the physical properties of molecules and crystals, and are expected to become the next-generation material simulation tool after the…

Graph Neural Networks (GNNs) are a powerful tool for machine learning on graphs.GNNs combine node feature information with the graph structure by recursively passing neural messages along edges of the input graph. However, incorporating…

Group-convolutional neural networks (GCNNs) are among the most important methods for introducing symmetry as an inductive bias in deep learning: In each linear layer, GCNNs sample a transformation group $G$ densely and correlate data and…

Predicting drug-gene associations is crucial for drug development and disease treatment. While graph neural networks (GNN) have shown effectiveness in this task, they face challenges with data sparsity and efficient contrastive learning…

Convolutional neural networks (CNNs) are being applied to an increasing number of problems and fields due to their superior performance in classification and regression tasks. Since two of the key operations that CNNs implement are…

We present AnisoGNNs -- graph neural networks (GNNs) that generalize predictions of anisotropic properties of polycrystals in arbitrary testing directions without the need in excessive training data. To this end, we develop GNNs with a…

Graph neural networks (GNNs) have been widely used in representation learning on graphs and achieved state-of-the-art performance in tasks such as node classification and link prediction. However, most existing GNNs are designed to learn…

Graph Neural Network (GNN) is a powerful model to learn representations and make predictions on graph data. Existing efforts on GNN have largely defined the graph convolution as a weighted sum of the features of the connected nodes to form…

The integration of Graph Neural Networks (GNNs) and Neural Ordinary and Partial Differential Equations has been extensively studied in recent years. GNN architectures powered by neural differential equations allow us to reason about their…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

Graph Convolutional Networks (GCNs) have proven to be successful tools for semi-supervised classification on graph-based datasets. We propose a new GCN variant whose three-part filter space is targeted at dense graphs. Examples include…

Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph…