相关论文: Geometry-Complete Perceptron Networks for 3D Molec…

Geometric deep learning (GDL) has demonstrated huge power and enormous potential in molecular data analysis. However, a great challenge still remains for highly efficient molecular representations. Currently, covalent-bond-based molecular…

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…

Shape completion, the problem of inferring the complete geometry of an object given a partial point cloud, is an important problem in robotics and computer vision. This paper proposes the Graph Attention Shape Completion Network (GASCN), a…

Shape deviation modeling and compensation in additive manufacturing are pivotal for achieving high geometric accuracy and enabling industrial-scale production. Critical challenges persist, including generalizability across complex…

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…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based…

Despite their success, modern convolutional neural networks (CNNs) exhibit fundamental limitations, including data inefficiency, poor out-of-distribution generalization, and vulnerability to adversarial perturbations. These shortcomings can…

This paper presents new designs of graph convolutional neural networks (GCNs) on 3D meshes for 3D object segmentation and classification. We use the faces of the mesh as basic processing units and represent a 3D mesh as a graph where each…

Interest point descriptors have fueled progress on almost every problem in computer vision. Recent advances in deep neural networks have enabled task-specific learned descriptors that outperform hand-crafted descriptors on many problems. We…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Inspired by the success of Geographically Weighted Regression and its accounting for spatial variations, we propose GeogGNN -- A graph neural network model that accounts for geographical latitude and longitudinal points. Using a…

In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for…

Molecular property prediction is one of the fastest-growing applications of deep learning with critical real-world impacts. Including 3D molecular structure as input to learned models improves their performance for many molecular tasks.…

Analyzing the structure of proteins is a key part of understanding their functions and thus their role in biology at the molecular level. In addition, design new proteins in a methodical way is a major engineering challenge. In this work,…

Depth estimation is a challenging task of 3D reconstruction to enhance the accuracy sensing of environment awareness. This work brings a new solution with a set of improvements, which increase the quantitative and qualitative understanding…

We present a geometry-aware method for heterogeneous single-particle cryogenic electron microscopy (cryo-EM) reconstruction that predicts atomic backbone conformations. To incorporate protein-structure priors, we represent the backbone as a…

Structural information about protein-protein interactions, often missing at the interactome scale, is important for mechanistic understanding of cells and rational discovery of therapeutics. Protein docking provides a computational…

Invariant models, one important class of geometric deep learning models, are capable of generating meaningful geometric representations by leveraging informative geometric features in point clouds. These models are characterized by their…