相关论文: Equivariant Spherical Transformer for Efficient Mo…

Recent methods for molecular generation face a trade-off: they either enforce strict equivariance with costly architectures or relax it to gain scalability and flexibility. We propose a frame-based diffusion paradigm that achieves…

Convolutional neural networks revolutionized computer vision and natrual language processing. Their efficiency, as compared to fully connected neural networks, has its origin in the architecture, where convolutions reflect the translation…

Group-equivariant neural networks have emerged as a data-efficient approach to solve classification and regression tasks, while respecting the relevant symmetries of the data. However, little work has been done to extend this paradigm to…

Subsampling is used in convolutional neural networks (CNNs) in the form of pooling or strided convolutions, to reduce the spatial dimensions of feature maps and to allow the receptive fields to grow exponentially with depth. However, it is…

Spherical convolutional networks have been introduced recently as tools to learn powerful feature representations of 3D shapes. Spherical CNNs are equivariant to 3D rotations making them ideally suited to applications where 3D data may be…

Group equivariance has emerged as a valuable inductive bias in deep learning, enhancing generalization, data efficiency, and robustness. Classically, group equivariant methods require the groups of interest to be known beforehand, which may…

Equivariant diffusion models have achieved impressive performance in 3D molecule generation. These models incorporate Euclidean symmetries of 3D molecules by utilizing an SE(3)-equivariant denoising network. However, specialized equivariant…

Recently, large-scale transformer-based models have been proven to be effective over various tasks across many domains. Nevertheless, applying them in industrial production requires tedious and heavy works to reduce inference costs. To fill…

Fine-grained visual classification (FGVC) remains highly sensitive to geometric variability, where objects appear under arbitrary orientations, scales, and perspective distortions. While equivariant architectures address this issue, they…

Classification of EEG signals using shallow Convolutional Neural Networks (CNNs) is a prevalent and successful approach across a variety of fields. Most of these models use independent one-dimensional (1D) convolutional layers along the…

We present a convolutional network that is equivariant to rigid body motions. The model uses scalar-, vector-, and tensor fields over 3D Euclidean space to represent data, and equivariant convolutions to map between such representations.…

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…

Many learning tasks, including learning potential energy surfaces from ab initio calculations, involve global spatial symmetries and permutational symmetry between atoms or general particles. Equivariant graph neural networks are a standard…

Spiking Neural Networks (SNNs) demonstrate significant potential for energy-efficient neuromorphic computing through an event-driven paradigm. While training methods and computational models have greatly advanced, SNNs struggle to achieve…

Rotation equivariance is a desirable property in many practical applications such as motion forecasting and 3D perception, where it can offer benefits like sample efficiency, better generalization, and robustness to input perturbations.…

In hierarchal order of molecular geometry, we compare the performances of Geometric Quantum Machine Learning models. Two molecular datasets are considered: the simplistic linear shaped LiH-molecule and the trigonal pyramidal molecule NH3.…

Convolutional neural networks (CNN) have been frequently used to extract subject-invariant features from electroencephalogram (EEG) for classification tasks. This approach holds the underlying assumption that electrodes are equidistant…

Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…

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…

Group Convolutional Neural Networks (G-CNNs) constrain learned features to respect the symmetries in the selected group, and lead to better generalization when these symmetries appear in the data. If this is not the case, however,…