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Graph autoencoders (GAEs) are powerful tools in representation learning for graph embedding. However, the performance of GAEs is very dependent on the quality of the graph structure, i.e., of the adjacency matrix. In other words, GAEs would…

The trust in the predictions of Graph Neural Networks is limited by their opaque reasoning process. Prior methods have tried to explain graph networks via concept-based explanations extracted from the latent representations obtained after…

Machine learning potentials have become increasingly successful in atomistic simulations. Many of these potentials are based on an atomistic representation in a local environment, but an efficient description of non-local interactions that…

We develop data-driven methods incorporating geometric and topological information to learn parsimonious representations of nonlinear dynamics from observations. The approaches learn nonlinear state-space models of the dynamics for general…

In this work we propose Pathfinder Discovery Networks (PDNs), a method for jointly learning a message passing graph over a multiplex network with a downstream semi-supervised model. PDNs inductively learn an aggregated weight for each edge,…

Graph Neural Networks (GNNs) typically operate by message-passing, where the state of a node is updated based on the information received from its neighbours. Most message-passing models act as graph convolutions, where features are mixed…

Message passing plays a vital role in graph neural networks (GNNs) for effective feature learning. However, the over-reliance on input topology diminishes the efficacy of message passing and restricts the ability of GNNs. Despite efforts to…

Graph learning tasks often hinge on identifying key substructure patterns -- such as triadic closures in social networks or benzene rings in molecular graphs -- that underpin downstream performance. However, most existing graph neural…

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…

Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we extend the neural message passing model with an edge update…

Metanetworks are neural architectures designed to operate directly on pretrained weights to perform downstream tasks. However, the parameter space serves only as a proxy for the underlying function class, and the parameter-function mapping…

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…

Triangular meshes are widely used to represent three-dimensional objects. As a result, many recent works have address the need for geometric deep learning on 3D mesh. However, we observe that the complexities in many of these architectures…

Recently, researchers have utilized neural networks to accurately solve partial differential equations (PDEs), enabling the mesh-free method for scientific computation. Unfortunately, the network performance drops when encountering a high…

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…

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

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,…

Message passing neural networks (MPNNs) operate on graphs by exchanging information between neigbouring nodes. MPNNs have been successfully applied to various node-, edge-, and graph-level tasks in areas like molecular science, computer…

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…

Message-passing neural networks (MPNNs) are a powerful framework for learning representations of graph-structured domains. However, weights in MPNNs act on features only, limiting their ability to capture structural patterns. We introduce a…