相关论文: Equivariant Polynomial Functional Networks

Graph neural networks (GNNs) have become a core paradigm for learning on relational data. In materials science, equivariant GNNs (EGNNs) have emerged as a compelling backbone for crystalline-structure prediction, owing to their ability to…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Graph neural networks (GNNs) are powerful tools for handling graph-structured data. However, their design often limits them to learning only higher-order feature interactions, leaving low-order feature interactions overlooked. To address…

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…

Jet tagging techniques that make use of deep learning show great potential for improving physics analyses at colliders. One such method is the Energy Flow Network (EFN) - a recently introduced neural network architecture that represents…

We propose to study equivariance in deep neural networks through parameter symmetries. In particular, given a group $\mathcal{G}$ that acts discretely on the input and output of a standard neural network layer $\phi_{W}: \Re^{M} \to…

Despite their widespread success in various domains, Transformer networks have yet to perform well across datasets in the domain of 3D atomistic graphs such as molecules even when 3D-related inductive biases like translational invariance…

The crucial role played by the underlying symmetries of high energy physics and lattice field theories calls for the implementation of such symmetries in the neural network architectures that are applied to the physical system under…

Geometric graph neural networks (GNNs) that respect E(3) symmetries have achieved strong performance on small molecule modeling, but they face scalability and expressiveness challenges when applied to large biomolecules such as RNA and…

Incorporating spectral information to enhance Graph Neural Networks (GNNs) has shown promising results but raises a fundamental challenge due to the inherent ambiguity of eigenvectors. Various architectures have been proposed to address…

Graph Neural Networks (GNNs) have emerged as a powerful tool to learn from graph-structured data. A paramount example of such data is the brain, which operates as a network, from the micro-scale of neurons, to the macro-scale of regions.…

Group equivariant convolutional neural networks (G-CNNs) are generalizations of convolutional neural networks (CNNs) which excel in a wide range of technical applications by explicitly encoding symmetries, such as rotations and…

The advent of Graph Neural Networks (GNNs) has revolutionized the field of machine learning, offering a novel paradigm for learning on graph-structured data. Unlike traditional neural networks, GNNs are capable of capturing complex…

Accurately simulating soft tissue deformation is crucial for surgical training, pre-operative planning, and real-time haptic feedback systems. While physics-based models such as the finite element method (FEM) provide high-fidelity results,…

Incorporating mathematical properties of a wireless policy to be learned into the design of deep neural networks (DNNs) is effective for enhancing learning efficiency. Multi-user precoding policy in multi-antenna system, which is the…

In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy…

Elasticities in depth, width, kernel size and resolution have been explored in compressing deep neural networks (DNNs). Recognizing that the kernels in a convolutional neural network (CNN) are 4-way tensors, we further exploit a new…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Incorporating permutation equivariance into neural networks has proven to be useful in ensuring that models respect symmetries that exist in data. Symmetric tensors, which naturally appear in statistics, machine learning, and graph theory,…

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…