相关论文: Improving Molecular Graph Neural Network Explainab…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

Graph Neural Networks (GNNs) have shown to be powerful tools for graph analytics. The key idea is to recursively propagate and aggregate information along edges of the given graph. Despite their success, however, the existing GNNs are…

Similar to convolution neural networks, recurrent neural networks (RNNs) typically suffer from over-parameterization. Quantizing bit-widths of weights and activations results in runtime efficiency on hardware, yet it often comes at the cost…

By recursively summing node features over entire neighborhoods, spatial graph convolution operators have been heralded as key to the success of Graph Neural Networks (GNNs). Yet, despite the multiplication of GNN methods across tasks and…

We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial…

Deep Neural Networks have achieved remarkable success relying on the developing availability of GPUs and large-scale datasets with increasing network depth and width. However, due to the expensive computation and intensive memory,…

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…

Graph Neural Networks (GNNs) have achieved impressive performance in graph-related tasks. However, they suffer from poor generalization on out-of-distribution (OOD) data, as they tend to learn spurious correlations. Such correlations…

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

Graph Neural Networks (GNNs) have become the standard for graph representation learning but remain vulnerable to structural perturbations. We propose a novel framework that integrates persistent homology features with stability…

Graph neural networks (GNNs) are designed to process data associated with graphs. They are finding an increasing range of applications; however, as with other modern machine learning techniques, their theoretical understanding is limited.…

Graph neural networks (GNNs) have demonstrated remarkable capabilities in learning from graph-structured data, often outperforming traditional Multilayer Perceptrons (MLPs) in numerous graph-based tasks. Although existing works have…

Batch Normalization (BN) has become an out-of-box technique to improve deep network training. However, its effectiveness is limited for micro-batch training, i.e., each GPU typically has only 1-2 images for training, which is inevitable for…

Graph neural networks (GNNs) are a class of neural networks that allow to efficiently perform inference on data that is associated to a graph structure, such as, e.g., citation networks or knowledge graphs. While several variants of GNNs…

We develop a new method for regularising neural networks. We learn a probability distribution over the activations of all layers of the model and then insert imputed values into the network during training. We obtain a posterior for an…

Regularization has become a primary tool for developing reliable estimators of the covariance matrix in high-dimensional settings. To curb the curse of dimensionality, numerous methods assume that the population covariance (or inverse…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

The crux of graph classification lies in the effective representation learning for the entire graph. Typical graph neural networks focus on modeling the local dependencies when aggregating features of neighboring nodes, and obtain the…

Benefiting from the message passing mechanism, Graph Neural Networks (GNNs) have been successful on flourish tasks over graph data. However, recent studies have shown that attackers can catastrophically degrade the performance of GNNs by…

Deep Convolutional Neural Networks (DCNNs) are hard and time-consuming to train. Normalization is one of the effective solutions. Among previous normalization methods, Batch Normalization (BN) performs well at medium and large batch sizes…