相关论文: Quantized SO(3)-Equivariant Graph Neural Networks …

Equivariant Graph Neural Networks (GNNs) are essential for physically consistent molecular simulations but suffer from high computational costs and memory bottlenecks, especially with high-order representations. While low-bit quantization…

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 that model 3D data, such as point clouds or atoms, are typically desired to be $SO(3)$ equivariant, i.e., equivariant to 3D rotations. Unfortunately equivariant convolutions, which are a fundamental operation for…

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In…

We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial…

We introduce the SE(3)-Transformer, a variant of the self-attention module for 3D point clouds and graphs, which is equivariant under continuous 3D roto-translations. Equivariance is important to ensure stable and predictable performance in…

Features that are equivariant to a larger group of symmetries have been shown to be more discriminative and powerful in recent studies. However, higher-order equivariant features often come with an exponentially-growing computational cost.…

With the increasing popularity of graph-based learning, Graph Neural Networks (GNNs) win lots of attention from the research and industry field because of their high accuracy. However, existing GNNs suffer from high memory footprints (e.g.,…

The large computing and memory cost of deep neural networks (DNNs) often precludes their use in resource-constrained devices. Quantizing the parameters and operations to lower bit-precision offers substantial memory and energy savings for…

Quantized Neural Networks (QNNs), which use low bitwidth numbers for representing parameters and performing computations, have been proposed to reduce the computation complexity, storage size and memory usage. In QNNs, parameters and…

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…

This paper proposes a convolution structure for learning SE(3)-equivariant features from 3D point clouds. It can be viewed as an equivariant version of kernel point convolutions (KPConv), a widely used convolution form to process point…

Convolutional neural networks (CNNs) allow for parameter sharing and translational equivariance by using convolutional kernels in their linear layers. By restricting these kernels to be SO(3)-steerable, CNNs can further improve parameter…

We present a SE(3)-equivariant graph neural network (GNN) approach that directly predicting the formation factor and effective permeability from micro-CT images. FFT solvers are established to compute both the formation factor and effective…

Predicting the binding sites of target proteins plays a fundamental role in drug discovery. Most existing deep-learning methods consider a protein as a 3D image by spatially clustering its atoms into voxels and then feed the voxelized…

As $SE(3)$-equivariant graph neural networks mature as a core tool for 3D atomistic modeling, improving their efficiency, expressivity, and physical consistency has become a central challenge for large-scale applications. In this work, we…

Graph Neural Network (GNN) training and inference involve significant challenges of scalability with respect to both model sizes and number of layers, resulting in degradation of efficiency and accuracy for large and deep GNNs. We present…

Training a Convolutional Neural Network (CNN) to be robust against rotation has mostly been done with data augmentation. In this paper, another progressive vision of research direction is highlighted to encourage less dependence on data…

Regular group convolutional neural networks (G-CNNs) have been shown to increase model performance and improve equivariance to different geometrical symmetries. This work addresses the problem of SE(3), i.e., roto-translation equivariance,…

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…