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Graph Neural Networks (GNNs) have demonstrated impressive performance in learning representations from graph-structured data. However, their message-passing mechanism inherently relies on the assumption of label consistency among connected…

We precisely characterize the expressivity of computable Recurrent Graph Neural Networks (recurrent GNNs). We prove that recurrent GNNs with finite-precision parameters, sum aggregation, and ReLU activation, can compute any graph algorithm…

The accurate description of electrostatic interactions remains a challenging problem for fitted potential-energy functions. The commonly used fixed partial-charge approximation fails to reproduce the electrostatic potential at short range…

Graph Neural Networks (GNNs) have paved the way for being a cornerstone in graph-related learning tasks. Yet, the ability of GNNs to capture structural interactions within graphs remains under-explored. In this work, we address this gap by…

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…

Hypergraph neural networks (HNNs) using neural networks to encode hypergraphs provide a promising way to model higher-order relations in data and further solve relevant prediction tasks built upon such higher-order relations. However,…

A hallmark of graph neural networks is their ability to distinguish the isomorphism class of their inputs. This study derives hardness results for the classification variant of graph isomorphism in the message-passing model (MPNN). MPNN…

A graph neural network (GNN) is a good choice for predicting the chemical properties of molecules. Compared with other deep networks, however, the current performance of a GNN is limited owing to the "curse of depth." Inspired by…

Cross-network node classification (CNNC), which aims to classify nodes in a label-deficient target network by transferring the knowledge from a source network with abundant labels, draws increasing attention recently. To address CNNC, we…

Graph neural networks (GNNs) have become a prevalent framework for graph tasks. Many recent studies have proposed the use of graph convolution methods over the numerous subgraphs of each graph, a concept known as subgraph graph neural…

Antibody design is valuable for therapeutic usage and biological research. Existing deep-learning-based methods encounter several key issues: 1) incomplete context for Complementarity-Determining Regions (CDRs) generation; 2) incapability…

Graph Neural Networks (GNNs) face fundamental limitations in expressivity and capturing structural heterogeneity. Standard message-passing architectures are constrained by the 1-dimensional Weisfeiler-Leman (1-WL) test, unable to…

Graph neural networks (GNNs), in general, are built on the assumption of a static set of features characterizing each node in a graph. This assumption is often violated in practice. Existing methods partly address this issue through feature…

Learning to optimize is a rapidly growing area that aims to solve optimization problems or improve existing optimization algorithms using machine learning (ML). In particular, the graph neural network (GNN) is considered a suitable ML model…

Recent advances in Graph Neural Networks (GNNs) have explored the potential of random noise as an input feature to enhance expressivity across diverse tasks. However, naively incorporating noise can degrade performance, while architectures…

This paper presents a novel auto-encoder based end-to-end channel encoding and decoding. It integrates deep reinforcement learning (DRL) and graph neural networks (GNN) in code design by modeling the generation of code parity-check matrices…

The message-passing mechanism of graph convolutional networks (i.e., GCNs) enables label information to reach more unlabeled neighbors, thereby increasing the utilization of labels. However, the additional label information does not always…

Learning powerful data embeddings has become a center piece in machine learning, especially in natural language processing and computer vision domains. The crux of these embeddings is that they are pretrained on huge corpus of data in a…

Integrating Pre-trained Language Models (PLMs) with Graph Neural Networks (GNNs) remains a central challenge in text-rich heterophilic graph learning. We propose a novel integration framework that enables effective fusion between powerful…

Recently, the Weisfeiler-Lehman (WL) graph isomorphism test was used to measure the expressiveness of graph neural networks (GNNs), showing that the neighborhood aggregation GNNs were at most as powerful as 1-WL test in distinguishing graph…