相关论文: Using Multiple Vector Channels Improves E(n)-Equiv…

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…

The automated segmentation of cortical areas has been a long-standing challenge in medical image analysis. The complex geometry of the cortex is commonly represented as a polygon mesh, whose segmentation can be addressed by graph-based…

Message passing neural networks have demonstrated significant efficacy in predicting molecular interactions. Introducing equivariant vectorial representations augments expressivity by capturing geometric data symmetries, thereby improving…

Triangular meshes are widely used to represent three-dimensional objects. As a result, many recent works have address the need for geometric deep learning on 3D mesh. However, we observe that the complexities in many of these architectures…

This paper introduces E(n) Equivariant Message Passing Cellular Networks (EMPCNs), an extension of E(n) Equivariant Graph Neural Networks to CW-complexes. Our approach addresses two aspects of geometric message passing networks: 1)…

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…

Equivariant Graph neural Networks (EGNs) are powerful in characterizing the dynamics of multi-body physical systems. Existing EGNs conduct flat message passing, which, yet, is unable to capture the spatial/dynamical hierarchy for complex…

Most current deep learning models equivariant to $O(n)$ or $SO(n)$ either consider mostly scalar information such as distances and angles or have a very high computational complexity. In this work, we test a few novel message passing graph…

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…

Recent advances in Graph Neural Networks (GNNs) have explored the potential of random noise as an input feature to enhance expressivity across diverse tasks. However, naively incorporating noise can degrade performance, while architectures…

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…

Representing and reasoning about 3D structures of macromolecules is emerging as a distinct challenge in machine learning. Here, we extend recent work on geometric vector perceptrons and apply equivariant graph neural networks to a wide…

Equivariant Graph Neural Networks (EGNNs) have emerged as a promising approach in Multi-Agent Reinforcement Learning (MARL), leveraging symmetry guarantees to greatly improve sample efficiency and generalization. However, real-world…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

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…

Soft, porous mechanical metamaterials exhibit pattern transformations that may have important applications in soft robotics, sound reduction and biomedicine. To design these innovative materials, it is important to be able to simulate them…

Graph neural networks excel at modeling pairwise interactions, but they cannot flexibly accommodate higher-order interactions and features. Topological deep learning (TDL) has emerged recently as a promising tool for addressing this issue.…

Hypergraph neural networks (HNNs) using neural networks to encode hypergraphs provide a promising way to model higher-order relations in data and further solve relevant prediction tasks built upon such higher-order relations. However,…

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…

The principle of equivariance to symmetry transformations enables a theoretically grounded approach to neural network architecture design. Equivariant networks have shown excellent performance and data efficiency on vision and medical…