Related papers: Directional Message Passing on Molecular Graphs vi…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

Graph Neural Networks (GNNs) have shown remarkable success in learning from graph-structured data. However, their application to directed graphs (digraphs) presents unique challenges, primarily due to the inherent asymmetry in node…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

We present a hierarchical neural message passing architecture for learning on molecular graphs. Our model takes in two complementary graph representations: the raw molecular graph representation and its associated junction tree, where nodes…

Molecular structure has important applications in many fields. For example, some studies show that molecular spatial information can be used to achieve better prediction results when predicting molecular properties. However, traditional…

Graph neural networks (GNNs) enable the analysis of graphs using deep learning, with promising results in capturing structured information in graphs. This paper focuses on creating a small graph to represent the original graph, so that GNNs…

Graph coarsening aims to reduce the size of a large graph while preserving some of its key properties, which has been used in many applications to reduce computational load and memory footprint. For instance, in graph machine learning,…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

Graph Neural Networks (GNNs) are often used for tasks involving the 3D geometry of a given graph, such as molecular dynamics simulation. While incorporating Euclidean distance into Message Passing Neural Networks (referred to as Vanilla…

Training directed neural networks typically requires forward-propagating data through a computation graph, followed by backpropagating error signal, to produce weight updates. All layers, or more generally, modules, of the network are…

Strategies to improve the predicting performance of Message-Passing Neural-Networks for molecular property predictions can be achieved by simplifying how the message is passed and by using descriptors that capture multiple aspects of…

The lack of anisotropic kernels in graph neural networks (GNNs) strongly limits their expressiveness, contributing to well-known issues such as over-smoothing. To overcome this limitation, we propose the first globally consistent…

Graph neural networks (GNNs) have become an indispensable tool for analyzing relational data. Classical GNNs are broadly classified into three variants: convolutional, attentional, and message-passing. While the standard message-passing…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

As one of the core technologies for 5G systems, massive multiple-input multiple-output (MIMO) introduces dramatic capacity improvements along with very high beamforming and spatial multiplexing gains. When developing efficient physical…

Graph neural networks (GNNs) and message passing neural networks (MPNNs) have been proven to be expressive for subgraph structures in many applications. Some applications in heterogeneous graphs require explicit edge modeling, such as…

Graph neural networks (GNNs) achieve strong performance on relational data, but real-world graphs are often distributed across organizations that cannot share raw data due to privacy and policy constraints. Existing federated GNN methods…

While Graph Neural Networks (GNNs) have achieved remarkable success, their design largely relies on empirical intuition rather than theoretical understanding. In this paper, we present a comprehensive analysis of GNN behavior through three…

We propose Scalable Message Passing Neural Networks (SMPNNs) and demonstrate that, by integrating standard convolutional message passing into a Pre-Layer Normalization Transformer-style block instead of attention, we can produce…