相关论文: A Complete Guide to Spherical Equivariant Graph Tr…

This paper proposes a new Quantum Spatial Graph Convolutional Neural Network (QSGCNN) model that can directly learn a classification function for graphs of arbitrary sizes. Unlike state-of-the-art Graph Convolutional Neural Network (GCNN)…

Defining and reliably finding a canonical orientation for 3D surfaces is key to many Computer Vision and Robotics applications. This task is commonly addressed by handcrafted algorithms exploiting geometric cues deemed as distinctive and…

We present a PDE-based framework that generalizes Group equivariant Convolutional Neural Networks (G-CNNs). In this framework, a network layer is seen as a set of PDE-solvers where geometrically meaningful PDE-coefficients become the…

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

Modeling the complex three-dimensional (3D) dynamics of relational systems is an important problem in the natural sciences, with applications ranging from molecular simulations to particle mechanics. Machine learning methods have achieved…

Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Rotation-invariance is a desired property of machine-learning models for medical image analysis and in particular for computational pathology applications. We propose a framework to encode the geometric structure of the special Euclidean…

Graph neural networks (GNNs) model nonlinear representations in graph data with applications in distributed agent coordination, control, and planning among others. Current GNN architectures assume ideal scenarios and ignore link…

Graph neural networks (GNNs) have attracted considerable attention from the research community. It is well established that GNNs are usually roughly divided into spatial and spectral methods. Despite that spectral GNNs play an important…

Graph neural networks (GNNs) have shown promise in learning unstructured mesh-based simulations of physical systems, including fluid dynamics. In tandem, geometric deep learning principles have informed the development of equivariant…

The message-passing scheme is the core of graph representation learning. While most existing message-passing graph neural networks (MPNNs) are permutation-invariant in graph-level representation learning and permutation-equivariant in node-…

While (message-passing) graph neural networks have clear limitations in approximating permutation-equivariant functions over graphs or general relational data, more expressive, higher-order graph neural networks do not scale to large…

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…

Graph Neural Networks (GNNs) play a fundamental role in many deep learning problems, in particular in cheminformatics. However, typical GNNs cannot capture the concept of chirality, which means they do not distinguish between the 3D graph…

Graph neural networks (GNNs) leverage message passing mechanisms to learn the topological features of graph data. Traditional GNNs learns node features in a spatial domain unrelated to the topology, which can hardly ensure topological…

Graph Neural Networks (GNNs) have emerged as promising solutions for collaborative filtering (CF) through the modeling of user-item interaction graphs. The nucleus of existing GNN-based recommender systems involves recursive message passing…

We propose a general architecture that combines the coefficient learning scheme with a residual operator layer for learning mappings between continuous functions in the 3D Euclidean space. Our proposed model is guaranteed to achieve…

Equivariant Graph Neural Networks (EGNNs) have become a widely used approach for modeling 3D atomistic systems. However, mainstream architectures face critical scalability bottlenecks due to the explicit construction of geometric features…

We address the problem of 3D rotation equivariance in convolutional neural networks. 3D rotations have been a challenging nuisance in 3D classification tasks requiring higher capacity and extended data augmentation in order to tackle it. We…