相关论文: Directional Message Passing for Molecular Graphs

Accurate and efficient simulations of physical phenomena governed by partial differential equations (PDEs) are important for scientific and engineering progress. While traditional numerical solvers are powerful, they are often…

Message passing is a fundamental procedure for graph neural networks in the field of graph representation learning. Based on the homophily assumption, the current message passing always aggregates features of connected nodes, such as the…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

In a diffusion-based molecular communication system, molecules are employed to convey information. When propagation and reception processes are considered in a framework of first passage processes, we need to focus on absorbing receivers.…

We propose a novel approach for learning node representations in directed graphs, which maintains separate views or embedding spaces for the two distinct node roles induced by the directionality of the edges. We argue that the previous…

Predicting the properties of a molecule from its structure is a challenging task. Recently, deep learning methods have improved the state of the art for this task because of their ability to learn useful features from the given data. By…

The numerical solution of partial differential equations (PDEs) is difficult, having led to a century of research so far. Recently, there have been pushes to build neural--numerical hybrid solvers, which piggy-backs the modern trend towards…

In this work, we propose an end-to-end graph network that learns forward and inverse models of particle-based physics using interpretable inductive biases. Physics-informed neural networks are often engineered to solve specific problems…

Graph neural networks (GNNs) are known to be vulnerable to oversmoothing due to their implicit homophily assumption. We mitigate this problem with a novel scheme that regulates the aggregation of messages, modulating the type and extent of…

In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g. textual sequence or graph) are developed. By…

Molecular Communication (MC) is an important nanoscale communication paradigm, which is employed for the interconnection of the nanomachines (NMs) to form nanonetworks. A transmitter NM (TN) sends the information symbols by emitting…

Graph Neural Networks (GNNs) have become a prominent approach to machine learning with graphs and have been increasingly applied in a multitude of domains. Nevertheless, since most existing GNN models are based on flat message-passing…

Graph Neural Networks (GNNs) have emerged as a powerful technique for learning on relational data. Owing to the relatively limited number of message passing steps they perform -- and hence a smaller receptive field -- there has been…

Graph Neural Networks (GNNs) have demonstrated remarkable success in learning from graph-structured data. However, they face significant limitations in expressive power, struggling with long-range interactions and lacking a principled…

We study the convergence of message passing graph neural networks on random graph models to their continuous counterpart as the number of nodes tends to infinity. Until now, this convergence was only known for architectures with aggregation…

Graph neural networks have recently emerged as a very effective framework for processing graph-structured data. These models have achieved state-of-the-art performance in many tasks. Most graph neural networks can be described in terms of…

Graph Neural Networks (GNNs) have seen significant advances in recent years, yet their application to multigraphs, where parallel edges exist between the same pair of nodes, remains under-explored. Standard GNNs, designed for simple graphs,…

Graph neural networks are popular architectures for graph machine learning, based on iterative computation of node representations of an input graph through a series of invariant transformations. A large class of graph neural networks…

The mechanism of message passing in graph neural networks (GNNs) is still mysterious. Apart from convolutional neural networks, no theoretical origin for GNNs has been proposed. To our surprise, message passing can be best understood in…

Message passing neural networks have demonstrated significant efficacy in predicting molecular interactions. Introducing equivariant vectorial representations augments expressivity by capturing geometric data symmetries, thereby improving…