相关论文: Learning Topology-Specific Experts for Molecular P…

Graph neural networks (GNNs) have been extensively studied for prediction tasks on graphs. As pointed out by recent studies, most GNNs assume local homophily, i.e., strong similarities in local neighborhoods. This assumption however limits…

This paper presents an adaptive convolutional neural network (CNN) architecture that can automate diverse topology optimization (TO) problems having different underlying physics. The architecture uses the encoder-decoder networks with dense…

In machine-learning-assisted high-throughput defect studies, a defect-aware latent representation of the supercell structure is crucial to the accurate prediction of defect properties. The performance of current graph neural network (GNN)…

Factors such as the proliferation of renewable energy and electrification contribute to grid congestion as a pressing problem. Topology control is an appealing method for relieving congestion, but traditional approaches for topology…

Graph Neural Networks (GNNs) have demonstrated remarkable success in learning from graph-structured data. However, the influence of the input graph's topology on GNN behavior remains poorly understood. In this work, we explore whether GNNs…

Prediction of protein-ligand (PL) binding affinity remains the key to drug discovery. Popular approaches in recent years involve graph neural networks (GNNs), which are used to learn the topology and geometry of PL complexes. However, GNNs…

Subgraph classification is an emerging field in graph representation learning where the task is to classify a group of nodes (i.e., a subgraph) within a graph. Subgraph classification has applications such as predicting the cellular…

In recent years, Graph Neural Networks (GNNs) have shown superior performance on diverse real-world applications. To improve the model capacity, besides designing aggregation operations, GNN topology design is also very important. In…

Optimal dispatch of energy storage systems (ESSs) in distribution networks involves jointly improving operating economy and voltage security under time-varying conditions and possible topology changes. To support fast online decision…

Graph Neural Networks (GNNs) are learning models aimed at processing graphs and signals on graphs. The most popular and successful GNNs are based on message passing schemes. Such schemes inherently have limited expressive power when it…

This overview article makes the case for how topological concepts can enrich research in machine learning. Using the Euler Characteristic Transform (ECT), a geometrical-topological invariant, as a running example, I present different use…

We introduceGraphGPT, a novel self-supervised generative pre-trained model for graph learning based on the Graph Eulerian Transformer (GET). First, we propose GET, which combines a standard transformer encoder or decoder architecture with…

Graph Neural Networks (GNNs) combine node attributes over a fixed granularity of the local graph structure around a node to predict its label. However, different nodes may relate to a node-level property with a different granularity of its…

Combinatorial and topological structures, such as graphs, simplicial complexes, and cell complexes, form the foundation of geometric and topological deep learning (GDL and TDL) architectures. These models aggregate signals over such…

Graph neural networks (GNNs) have attracted much attention due to their ability to leverage the intrinsic geometries of the underlying data. Although many different types of GNN models have been developed, with many benchmarking procedures…

Molecular property prediction with deep learning has gained much attention over the past years. Owing to the scarcity of labeled molecules, there has been growing interest in self-supervised learning methods that learn generalizable…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

Graph Neural Networks (GNNs) are widely used on a variety of graph-based machine learning tasks. For node-level tasks, GNNs have strong power to model the homophily property of graphs (i.e., connected nodes are more similar) while their…

Graph Neural Networks (GNNs) have recently been used for node and graph classification tasks with great success, but GNNs model dependencies among the attributes of nearby neighboring nodes rather than dependencies among observed node…

Graph Neural Networks (GNNs) have emerged as a notorious alternative to address learning problems dealing with non-Euclidean datasets. However, although most works assume that the graph is perfectly known, the observed topology is prone to…