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Graph Neural Networks (GNNs) have emerged as a flexible and powerful approach for learning over graphs. Despite this success, existing GNNs are constrained by their local message-passing architecture and are provably limited in their…

A new research framework is proposed to incorporate machine learning techniques into the field of experimental chemistry to facilitate chromatographic enantioseparation. A documentary dataset of chiral molecular retention times (CMRT…

The application of deep learning to symbolic domains remains an active research endeavour. Graph neural networks (GNN), consisting of trained neural modules which can be arranged in different topologies at run time, are sound alternatives…

Convolutional Neural Networks (CNNs) have revolutionized the understanding of visual content. This is mainly due to their ability to break down an image into smaller pieces, extract multi-scale localized features and compose them to…

Recently, Graph Neural Networks (GNNs) have significantly advanced the performance of machine learning tasks on graphs. However, this technological breakthrough makes people wonder: how does a GNN make such decisions, and can we trust its…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

Graph Neural Networks (GNNs) have become increasingly important due to their representational power and state-of-the-art predictive performance on many fundamental learning tasks. Despite this success, GNNs suffer from fairness issues that…

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

Graph neural networks (GNNs) have achieved great success in many graph-based tasks. Much work is dedicated to empowering GNNs with the adaptive locality ability, which enables measuring the importance of neighboring nodes to the target node…

Learning from graph-structured data is an important task in machine learning and artificial intelligence, for which Graph Neural Networks (GNNs) have shown great promise. Motivated by recent advances in geometric representation learning, we…

Convolutional Neural Networks (CNNs) have been very successful at solving a variety of computer vision tasks such as object classification and detection, semantic segmentation, activity understanding, to name just a few. One key enabling…

Graph neural networks (GNNs) are popular to use for classifying structured data in the context of machine learning. But surprisingly, they are rarely applied to regression problems. In this work, we adopt GNN for a classic but challenging…

In this paper we review the mathematical foundations of convolutional neural nets (CNNs) with the goals of: i) highlighting connections with techniques from statistics, signal processing, linear algebra, differential equations, and…

Convolutional neural networks (CNNs) leverage the great power in representation learning on regular grid data such as image and video. Recently, increasing attention has been paid on generalizing CNNs to graph or network data which is…

Graph Neural Network (GNN) based recommender systems have been attracting more and more attention in recent years due to their excellent performance in accuracy. Representing user-item interactions as a bipartite graph, a GNN model…

This paper studies the relationship between a graph neural network (GNN) and a manifold neural network (MNN) when the graph is constructed from a set of points sampled from the manifold, thus encoding geometric information. We consider…

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…

Graph Neural Networks (GNNs) have become powerful tools for learning from graph-structured data, finding applications across diverse domains. However, as graph sizes and connectivity increase, standard GNN training methods face significant…

Graph Neural Networks (GNNs) have been extensively used for mining graph-structured data with impressive performance. However, because these traditional GNNs do not distinguish among various downstream tasks, embeddings embedded by them are…