相关论文: Relaxed Equivariant Graph Neural Networks

Equivariant Graph Neural Networks (GNNs) have demonstrated significant success across various applications. To achieve completeness -- that is, the universal approximation property over the space of equivariant functions -- the network must…

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…

Accurately predicting the elastic properties of crystalline solids is vital for computational materials science. However, traditional atomistic scale ab initio approaches are computationally intensive, especially for studying complex…

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…

Equivariant neural networks exploit underlying task symmetries to improve generalization, but strict equivariance constraints can induce more complex optimization dynamics that can hinder learning. Prior work addresses these limitations by…

At present, there are a large number of quantum neural network models to deal with Euclidean spatial data, while little research have been conducted on non-Euclidean spatial data. In this paper, we propose a novel quantum graph…

We consider the problem of exact and inexact matching of weighted undirected graphs, in which a bijective correspondence is sought to minimize a quadratic weight disagreement. This computationally challenging problem is often relaxed as a…

Equivariant neural networks are neural networks with symmetry. Motivated by the theory of group representations, we decompose the layers of an equivariant neural network into simple representations. The nonlinear activation functions lead…

Simulating collisions of deformable objects is a fundamental yet challenging task due to the complexity of modeling solid mechanics and multi-body interactions. Existing data-driven methods often suffer from lack of equivariance to physical…

Deep learning-based approaches, particularly graph neural networks (GNNs), have gained prominence in simulating flexible deformations and contacts of solids, due to their ability to handle unstructured physical fields and nonlinear…

Incorporating inductive biases into ML models is an active area of ML research, especially when ML models are applied to data about the physical world. Equivariant Graph Neural Networks (GNNs) have recently become a popular method for…

Permutation equivariant neural networks are typically used to learn from data that lives on a graph. However, for any graph $G$ that has $n$ vertices, using the symmetric group $S_n$ as its group of symmetries does not take into account the…

Geometric deep learning (GDL) models have demonstrated a great potential for the analysis of non-Euclidian data. They are developed to incorporate the geometric and topological information of non-Euclidian data into the end-to-end deep…

Equivariance is central to graph generative models, as it ensures the model respects the permutation symmetry of graphs. However, strict equivariance can increase computational cost due to added architectural constraints, and can slow down…

Clifford Group Equivariant Neural Networks (CGENNs) leverage Clifford algebras and multivectors as an alternative approach to incorporating group equivariance to ensure symmetry constraints in neural representations. In principle, this…

Recent advances in Graph Convolutional Neural Networks (GCNNs) have shown their efficiency for non-Euclidean data on graphs, which often require a large amount of labeled data with high cost. It it thus critical to learn graph feature…

We introduce SE3-Nets, which are deep neural networks designed to model and learn rigid body motion from raw point cloud data. Based only on sequences of depth images along with action vectors and point wise data associations, SE3-Nets…

Being able to identify regions within or around proteins, to which ligands can potentially bind, is an essential step to develop new drugs. Binding site identification methods can now profit from the availability of large amounts of 3D…

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…

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.…