Related papers: Improving Molecular Graph Neural Network Explainab…
Explainable artificial intelligence (XAI) approaches have been increasingly applied in drug discovery to learn molecular representations and identify substructures driving property predictions. However, building end-to-end explainable…
In recent years, a plethora of spectral graph neural networks (GNN) methods have utilized polynomial basis with learnable coefficients to achieve top-tier performances on many node-level tasks. Although various kinds of polynomial bases…
Recently, the study of graph neural network (GNN) has attracted much attention and achieved promising performance in molecular property prediction. Most GNNs for molecular property prediction are proposed based on the idea of learning the…
Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…
Graph Neural Networks (GNNs) have achieved remarkable performance in a wide range of graph-related learning tasks. However, explaining their predictions remains a challenging problem, especially due to the mismatch between the graphs used…
Graph Neural Networks (GNNs) are proposed without considering the agnostic distribution shifts between training and testing graphs, inducing the degeneration of the generalization ability of GNNs on Out-Of-Distribution (OOD) settings. The…
Batch Normalization (BN) is a milestone technique in the development of deep learning, enabling various networks to train. However, normalizing along the batch dimension introduces problems --- BN's error increases rapidly when the batch…
Despite huge successes on a wide range of tasks, neural networks are known to sometimes struggle to generalise to unseen data. Many approaches have been proposed over the years to promote the generalisation ability of neural networks,…
Batch Normalization (BN) is widely used to stabilize the optimization process and improve the test performance of deep neural networks. The regularization effect of BN depends on the batch size and explicitly using smaller batch sizes with…
The graph Laplacian regularization term is usually used in semi-supervised representation learning to provide graph structure information for a model $f(X)$. However, with the recent popularity of graph neural networks (GNNs), directly…
Deep Neural Networks have achieved remarkable success relying on the developing high computation capability of GPUs and large-scale datasets with increasing network depth and width in image recognition, object detection and many other…
Graph neural networks (GNNs) have become compelling models designed to perform learning and inference on graph-structured data. However, little work has been done to understand the fundamental limitations of GNNs for scaling to larger…
The complexity and non-Euclidean structure of graph data hinder the development of data augmentation methods similar to those in computer vision. In this paper, we propose a feature augmentation method for graph nodes based on topological…
Uncovering rationales behind predictions of graph neural networks (GNNs) has received increasing attention over recent years. Instance-level GNN explanation aims to discover critical input elements, like nodes or edges, that the target GNN…
Gaussian graphical models represent the underlying graph structure of conditional dependence between random variables which can be determined using their partial correlation or precision matrix. In a high-dimensional setting, the precision…
Batch Normalization (BN) is a commonly used technique to accelerate and stabilize training of deep neural networks. Despite its empirical success, a full theoretical understanding of BN is yet to be developed. In this work, we analyze BN…
Graph generation is a fundamental problem in various domains, including chemistry and social networks. Recent work has shown that molecular graph generation using recurrent neural networks (RNNs) is advantageous compared to traditional…
With the capacity to capture high-order collaborative signals, Graph Neural Networks (GNNs) have emerged as powerful methods in Recommender Systems (RS). However, their efficacy often hinges on the assumption that training and testing data…
Graph neural networks (GNNs) have received tremendous attention due to their superiority in learning node representations. These models rely on message passing and feature transformation functions to encode the structural and feature…
Regularization techniques are widely used to improve the generality, robustness, and efficiency of deep convolutional neural networks (DCNNs). In this paper, we propose a novel approach of regulating DCNN convolutional kernels by a…