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Graph neural networks (GNNs) are the primary tool for processing graph-structured data. Unfortunately, the most commonly used GNNs, called Message Passing Neural Networks (MPNNs) suffer from several fundamental limitations. To overcome…

Graph Neural Networks (GNNs) are routinely used in molecular physics, social sciences, and economics to model many-body interactions in graph-like systems. However, GNNs are inherently local and can suffer from information flow bottlenecks.…

At present, there are a large number of quantum neural network models to deal with Euclidean spatial data, while little research have been conducted on non-Euclidean spatial data. In this paper, we propose a novel quantum graph…

We introduce the framework of continuous--depth graph neural networks (GNNs). Graph neural ordinary differential equations (GDEs) are formalized as the counterpart to GNNs where the input-output relationship is determined by a continuum of…

Most existing graph neural networks (GNNs) learn node embeddings using the framework of message passing and aggregation. Such GNNs are incapable of learning relative positions between graph nodes within a graph. To empower GNNs with the…

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does…

Deep convolutional neural network (CNN) training via iterative optimization has had incredible success in finding optimal parameters. However, modern CNN architectures often contain millions of parameters. Thus, any given model for a single…

Weather Forecasting is an attractive challengeable task due to its influence on human life and complexity in atmospheric motion. Supported by massive historical observed time series data, the task is suitable for data-driven approaches,…

Equivariant Graph Neural Networks (EGNNs) have emerged as a promising approach in Multi-Agent Reinforcement Learning (MARL), leveraging symmetry guarantees to greatly improve sample efficiency and generalization. However, real-world…

Physics-based deep learning frameworks have shown to be effective in accurately modeling the dynamics of complex physical systems with generalization capability across problem inputs. However, time-independent problems pose the challenge of…

Graph Neural Networks (GNNs) have become the de facto standard for analyzing graph-structured data, leveraging message-passing techniques to capture both structural and node feature information. However, recent studies have raised concerns…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting outcomes in graph-structured data. However, a notable limitation of GNNs is their inability to provide robust uncertainty estimates, which undermines their…

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

Graph Neural Networks (GNNs) has been widely used in a variety of fields because of their great potential in representing graph-structured data. However, lacking of rigorous uncertainty estimations limits their application in high-stakes.…

Graph-based Sequential Recommender systems (GSRs) have gained significant research attention due to their ability to simultaneously handle user-item interactions and sequential relationships between items. Current GSRs often utilize…

This paper investigates the application of probabilistic prediction methodologies in route planning within a road network context. Specifically, we introduce the Conformalized Quantile Regression for Graph Autoencoders (CQR-GAE), which…

From a telecommunication standpoint, the surge in users and services challenges next-generation networks with escalating traffic demands and limited resources. Accurate traffic prediction can offer network operators valuable insights into…

Predicting edge weights on graphs has various applications, from transportation systems to social networks. This paper describes a Graph Neural Network (GNN) approach for edge weight prediction with guaranteed coverage. We leverage…

Graph-structured data is ubiquitous throughout natural and social sciences, and Graph Neural Networks (GNNs) have recently been shown to be effective at solving prediction and inference problems on graph data. In this paper, we propose and…