Related papers: MACE: Higher Order Equivariant Message Passing Neu…

Recent advancements in equivariant deep models have shown promise in accurately predicting atomic potentials and force fields in molecular dynamics simulations. Using spherical harmonics (SH) and tensor products (TP), these equivariant…

In the latest advancements in multimodal learning, effectively addressing the spatial and semantic losses of visual data after encoding remains a critical challenge. This is because the performance of large multimodal models is positively…

Including covariant information, such as position, force, velocity or spin is important in many tasks in computational physics and chemistry. We introduce Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that generalise equivariant…

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,…

This paper proposes sharp lower bounds for the number of message passing iterations required in graph neural networks (GNNs) when solving partial differential equations (PDE). This significantly reduces the need for exhaustive…

Machine learning, and representation learning in particular, has the potential to facilitate drug discovery by screening billions of compounds. For example, a successful approach is representing the molecules as a graph and utilizing graph…

Efficient localization and high-quality rendering in large-scale scenes remain a significant challenge due to the computational cost involved. While Scene Coordinate Regression (SCR) methods perform well in small-scale localization, they…

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…

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…

Message passing neural networks (MPNNs) have emerged as go-to models for learning on graph-structured data in the past decade. Despite their effectiveness, most of such models still incur severe issues such as over-smoothing and…

How to reduce compute and memory requirements of neural networks (NNs) without sacrificing performance? Many recent works use sparse Mixtures of Experts (MoEs) to build resource-efficient large language models (LMs). Here we introduce…

Equivariant Graph neural Networks (EGNs) are powerful in characterizing the dynamics of multi-body physical systems. Existing EGNs conduct flat message passing, which, yet, is unable to capture the spatial/dynamical hierarchy for complex…

Message passing-based graph neural networks (GNNs) have achieved great success in many real-world applications. For a sampled mini-batch of target nodes, the message passing process is divided into two parts: message passing between nodes…

Machine learning interatomic potentials trained on first-principles reference data are becoming valuable tools for computational physics, biology, and chemistry. Equivariant message-passing neural networks, including transformers, achieve…

Multi cast communication is a key technology for wireless mesh networks. Multicast provides efficient data distribution among a group of nodes, Generally sensor networks and MANETs uses multicast algorithms which are designed to be energy…

Message-passing (MP) is a powerful tool for finding an approximate solution in optimization. We generalize it to nonlinear product-sum form, and numerically show the fast convergence for the minimum feedback vertex set and the minimum…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

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…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…

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…