相关论文: Ewald-based Long-Range Message Passing for Molecul…

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in…

Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, several equivariant message passing neural networks (MPNNs) have been shown to outperform models built using…

Message-passing neural networks (MPNNs) are the leading architecture for deep learning on graph-structured data, in large part due to their simplicity and scalability. Unfortunately, it was shown that these architectures are limited in…

Most Graph Neural Networks (GNNs) propagate messages by treating node embeddings as holistic feature vectors, implicitly assuming uniform relevance across feature dimensions. This limits their ability to selectively transmit informative…

Message passing neural networks have recently evolved into a state-of-the-art approach to representation learning on graphs. Existing methods perform synchronous message passing along all edges in multiple subsequent rounds and consequently…

Graph neural networks (GNNs) are widely used in graph learning and most architectures propagate information by passing messages between vertices. In this work, we shift our attention to GNNs that perform message passing on edges and…

Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs mainly excel in leveraging short-range interactions (SRI) but struggle to capture long-range interactions (LRI), both…

We present a novel method for learning the weights of an artificial neural network - a Message Passing Learning Protocol (MPLP). In MPLP, we abstract every operations occurring in ANNs as independent agents. Each agent is responsible for…

Graph Neural Networks (GNNs) have become a popular approach for various applications, ranging from social network analysis to modeling chemical properties of molecules. While GNNs often show remarkable performance on public datasets, they…

Message-passing neural networks (MPNNs) often suffer from an information bottleneck when capturing long-range dependencies, leading to the oversquashing (OSQ) phenomenon. Alongside spatial connectivity enrichment (e.g., rewiring), recent…

Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensed-matter systems. We present an analysis of the errors arising from truncating the infinite real- and Fourier-space lattice sums in…

The dominant paradigm for learning on graph-structured data is message passing. Despite being a strong inductive bias, the local message passing mechanism suffers from pathological issues such as over-smoothing, over-squashing, and limited…

We investigate the distance function learned by message passing neural networks (MPNNs) in specific tasks, aiming to capture the functional distance between prediction targets that MPNNs implicitly learn. This contrasts with previous work,…

Training deep graph neural networks (GNNs) poses a challenging task, as the performance of GNNs may suffer from the number of hidden message-passing layers. The literature has focused on the proposals of {over-smoothing} and…

Message-passing graph neural networks (MPGNNs) dominate modern graph learning. Typical efforts enhance MPGNN's expressive power by enriching the adjacency-based aggregation. In contrast, we introduce an efficient aggregation over walk…

Distributed power allocation is important for interference-limited wireless networks with dense transceiver pairs. In this paper, we aim to design low signaling overhead distributed power allocation schemes by using graph neural networks…

The message-passing scheme is the core of graph representation learning. While most existing message-passing graph neural networks (MPNNs) are permutation-invariant in graph-level representation learning and permutation-equivariant in node-…

The paper presents a solution to the problem of universal representation of graphs exemplifying communication network topologies with the help of neural networks. The proposed approach is based on message-passing neural networks (MPNN). The…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning on graph-structured data, but often struggle to balance local and global information. While graph Transformers aim to address this by enabling long-range interactions,…

Graph neural network have achieved impressive results in predicting molecular properties, but they do not directly account for local and hidden structures in the graph such as functional groups and molecular geometry. At each propagation…