Related papers: FAENet: Frame Averaging Equivariant GNN for Materi…
We introduce Group equivariant Convolutional Neural Networks (G-CNNs), a natural generalization of convolutional neural networks that reduces sample complexity by exploiting symmetries. G-CNNs use G-convolutions, a new type of layer that…
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 become a prevailing tool for learning physical dynamics. However, they still encounter several challenges: 1) Physical laws abide by symmetry, which is a vital inductive bias accounting for model…
The inclusion of symmetries as an inductive bias, known as equivariance, often improves generalization on geometric data (e.g. grids, sets, and graphs). However, equivariant architectures are usually highly constrained, designed for…
In this paper, we introduce group convolutional neural networks (GCNNs) equivariant to color variation. GCNNs have been designed for a variety of geometric transformations from 2D and 3D rotation groups, to semi-groups such as scale.…
$G$-equivariant convolutional neural networks (GCNNs) is a geometric deep learning model for data defined on a homogeneous $G$-space $\mathcal{M}$. GCNNs are designed to respect the global symmetry in $\mathcal{M}$, thereby facilitating…
We address the problem of semantic correspondence, that is, establishing a dense flow field between images depicting different instances of the same object or scene category. We propose to use images annotated with binary foreground masks…
Matching, a task to optimally assign limited resources under constraints, is a fundamental technology for society. The task potentially has various objectives, conditions, and constraints; however, the efficient neural network architecture…
This paper aims to provide a novel design of a multiscale framelet convolution for spectral graph neural networks (GNNs). While current spectral methods excel in various graph learning tasks, they often lack the flexibility to adapt to…
Group equivariant and steerable convolutional neural networks (regular and steerable G-CNNs) have recently emerged as a very effective model class for learning from signal data such as 2D and 3D images, video, and other data where…
Quantum Neural Networks (QNNs) are suggested as one of the quantum algorithms which can be efficiently simulated with a low depth on near-term quantum hardware in the presence of noises. However, their performance highly relies on choosing…
Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…
Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials…
Wavelet scattering networks, which are convolutional neural networks (CNNs) with fixed filters and weights, are promising tools for image analysis. Imposing symmetry on image statistics can improve human interpretability, aid in…
This study introduces MatterVial, an innovative hybrid framework for feature-based machine learning in materials science. MatterVial expands the feature space by integrating latent representations from a diverse suite of pretrained graph…
The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…
We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant…
Graph Neural Networks (GNNs) are a promising deep learning approach for circumventing many real-world problems on graph-structured data. However, these models usually have at least one of four fundamental limitations: over-smoothing,…
Weather forecasting plays a critical role in various sectors, driving decision-making and risk management. However, traditional methods often struggle to capture the complex dynamics of meteorological systems, particularly in the presence…
We explore the use of graph neural networks (GNNs) to model spatial processes in which there is no a priori graphical structure. Similar to finite element analysis, we assign nodes of a GNN to spatial locations and use a computational…