相关论文: Equivariant Graph Neural Networks for 3D Macromole…

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…

Machine learning interatomic potentials trained on first-principles reference data are becoming valuable tools for computational physics, biology, and chemistry. Equivariant message-passing neural networks, including transformers, achieve…

Recent studies have underscored the capabilities of natural imaging foundation models to serve as powerful feature extractors, even in a zero-shot setting for medical imaging data. Most commonly, a shallow multi-layer perceptron (MLP) is…

Machine learning on graphs is an important and ubiquitous task with applications ranging from drug design to friendship recommendation in social networks. The primary challenge in this domain is finding a way to represent, or encode, graph…

Contemporary graph learning algorithms are not well-defined for large molecules since they do not consider the hierarchical interactions among the atoms, which are essential to determine the molecular properties of macromolecules. In this…

Graph Neural Networks (GNNs) have greatly advanced the semi-supervised node classification task on graphs. The majority of existing GNNs are trained in an end-to-end manner that can be viewed as tackling a bi-level optimization problem.…

Recent work has proven that training large language models with self-supervised tasks and fine-tuning these models to complete new tasks in a transfer learning setting is a powerful idea, enabling the creation of models with many…

Graph neural networks (GNNs) have shown considerable promise in computational chemistry. However, the limited availability of molecular data raises concerns regarding GNNs' ability to effectively capture the fundamental principles of…

Analyzing scalar and vector fields on the sphere, such as temperature or wind speed and direction on Earth, is a difficult task. Models should respect both the rotational symmetries of the sphere and the inherent symmetries of the vector…

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…

Graphs are one of the most important data structures for representing pairwise relations between objects. Specifically, a graph embedded in a Euclidean space is essential to solving real problems, such as physical simulations. A crucial…

During the last years, many advances have been made in tasks like3D model retrieval, 3D model classification, and 3D model segmentation.The typical 3D representations such as point clouds, voxels, and poly-gon meshes are mostly suitable for…

With the rapid increase of compound databases available in medicinal and material science, there is a growing need for learning representations of molecules in a semi-supervised manner. In this paper, we propose an unsupervised hierarchical…

By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make…

We introduce a convolutional neural network that operates directly on graphs. These networks allow end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary size and shape. The architecture we present generalizes…

Graph representation learning is a fast-growing field where one of the main objectives is to generate meaningful representations of graphs in lower-dimensional spaces. The learned embeddings have been successfully applied to perform various…

Equivariant graph neural networks force fields (EGraFFs) have shown great promise in modelling complex interactions in atomic systems by exploiting the graphs' inherent symmetries. Recent works have led to a surge in the development of…

Group equivariant neural networks are growing in importance owing to their ability to generalise well in applications where the data has known underlying symmetries. Recent characterisations of a class of these networks that use high-order…

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…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…