Related papers: Learning Long-Range Representations with Equivaria…

The lack of long-range electrostatics is a key limitation of modern machine learning interatomic potentials (MLIPs), hindering reliable applications to interfaces, charge-transfer reactions, polar and ionic materials, and biomolecules. In…

Graph neural networks are powerful architectures for structured datasets. However, current methods struggle to represent long-range dependencies. Scaling the depth or width of GNNs is insufficient to broaden receptive fields as larger GNNs…

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does…

Deep learning methods capable of handling relational data have proliferated over the last years. In contrast to traditional relational learning methods that leverage first-order logic for representing such data, these deep learning methods…

Invariances to translations have imbued convolutional neural networks with powerful generalization properties. However, we often do not know a priori what invariances are present in the data, or to what extent a model should be invariant to…

This work concerns receiver design for light-emitting diode (LED) multiple input multiple output (MIMO) communications where the LED nonlinearity can severely degrade the performance of communications. In this paper, we propose an extreme…

By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make…

This study explores the use of equivariant quantum neural networks (QNN) for generating molecular force fields, focusing on the rMD17 dataset. We consider a QNN architecture based on previous research and point out shortcomings in the…

State-of-the-art deep learning systems often require large amounts of data and computation. For this reason, leveraging known or unknown structure of the data is paramount. Convolutional neural networks (CNNs) are successful examples of…

The development of next-generation molecular simulation models requires moving beyond pre-defined functional forms toward machine learning (ML) techniques that directly capture multiscale physics. Here, we demonstrate such an approach using…

It has been a long-standing goal in machine learning, as well as in AI more generally, to develop life-long learning systems that learn many different tasks over time, and reuse insights from tasks learned, "learning to learn" as they do…

Employing equivariance in neural networks leads to greater parameter efficiency and improved generalization performance through the encoding of domain knowledge in the architecture; however, the majority of existing approaches require an a…

Equivariances provide useful inductive biases in neural network modeling, with the translation equivariance of convolutional neural networks being a canonical example. Equivariances can be embedded in architectures through weight-sharing…

In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for…

Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules. These models represent a molecule as a graph using only the distance between atoms (nodes). They do not, however,…

Graph representation learning has made major strides over the past decade. However, in many relational domains, the input data are not suited for simple graph representations as the relationships between entities go beyond pairwise…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Estimating treatment effects from observational data is challenging due to two main reasons: (a) hidden confounding, and (b) covariate mismatch (control and treatment groups not having identical distributions). Long lines of works exist…

Machine-learning interatomic potentials have emerged as a revolutionary class of force-field models in molecular simulations, delivering quantum-mechanical accuracy at a fraction of the computational cost and enabling the simulation of…

Researches on analyzing graphs with Graph Neural Networks (GNNs) have been receiving more and more attention because of the great expressive power of graphs. GNNs map the adjacency matrix and node features to node representations by message…