Related papers: Optimal message passing for molecular prediction i…

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…

Message passing neural networks (MPNN) have seen a steep rise in popularity since their introduction as generalizations of convolutional neural networks to graph-structured data, and are now considered state-of-the-art tools for solving a…

Recently, the study of graph neural network (GNN) has attracted much attention and achieved promising performance in molecular property prediction. Most GNNs for molecular property prediction are proposed based on the idea of learning the…

Molecular communication (MC) provides a foundational framework for information transmission in the Internet of Bio-Nano Things (IoBNT), where efficiency and reliability are crucial. However, the inherent limitations of molecular channels,…

This paper proposes a novel message passing neural (MPN) architecture Conv-MPN, which reconstructs an outdoor building as a planar graph from a single RGB image. Conv-MPN is specifically designed for cases where nodes of a graph have…

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,…

Peridynamics is a non-local continuum mechanics theory that offers unique advantages for modeling problems involving discontinuities and complex deformations. Within the peridynamic framework, various formulations exist, among which the…

We propose an efficient nonparametric strategy for learning a message operator in expectation propagation (EP), which takes as input the set of incoming messages to a factor node, and produces an outgoing message as output. This learned…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Most of the current hypergraph learning methodologies and benchmarking datasets in the hypergraph realm are obtained by lifting procedures from their graph analogs, leading to overshadowing specific characteristics of hypergraphs. This…

Graph Neural Networks (GNNs) have shown great power in various domains. However, their predictions may inherit societal biases on sensitive attributes, limiting their adoption in real-world applications. Although many efforts have been…

Convolutional neural networks model the transformation of the input sensory data at the bottom of a network hierarchy to the semantic information at the top of the visual hierarchy. Feedforward processing is sufficient for some object…

As the potential of molecular communication via diffusion (MCvD) systems at nano-scale communication increases, designing molecular schemes robust to the inevitable effects of molecular interference has become of vital importance. There are…

Graph neural networks (GNNs) emerged recently as a standard toolkit for learning from data on graphs. Current GNN designing works depend on immense human expertise to explore different message-passing mechanisms, and require manual…

Graph neural networks for molecular property prediction are frequently underspecified by data and fail to generalise to new scaffolds at test time. A potential solution is Bayesian learning, which can capture our uncertainty in the model…

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…

We introduce a new type of graphical model that we call a "memory factor network" (MFN). We show how to use MFNs to model the structure inherent in many types of data sets. We also introduce an associated message-passing style algorithm…

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…

Subgraph GNNs enhance message-passing GNNs expressivity by representing graphs as sets of subgraphs, demonstrating impressive performance across various tasks. However, their scalability is hindered by the need to process large numbers of…

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…