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

In this paper, we evaluate the accuracy of deep learning approaches on geospatial vector geometry classification tasks. The purpose of this evaluation is to investigate the ability of deep learning models to learn from geometry coordinates…

Graph Neural Networks (GNNs) have become a prevailing tool for learning physical dynamics. However, they still encounter several challenges: 1) Physical laws abide by symmetry, which is a vital inductive bias accounting for model…

This study presents a novel Machine Learning Algorithm, named Chemical Environment Graph Neural Network (ChemGNN), designed to accelerate materials property prediction and advance new materials discovery. Graphitic carbon nitride (g-C3N4)…

Many quantities we are interested in predicting are geometric tensors; we refer to this class of problems as geometric prediction. Attempts to perform geometric prediction in real-world scenarios have been limited to approximating them…

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric…

Proteins are central to biological systems, participating as building blocks across all forms of life. Despite advancements in understanding protein functions through protein sequence analysis, there remains potential for further…

Geometry diagram parsing plays a key role in geometry problem solving, wherein the primitive extraction and relation parsing remain challenging due to the complex layout and between-primitive relationship. In this paper, we propose a…

Functional magnetic resonance imaging (fMRI) reveals complex brain functional networks with hierarchical topologies crucial for cognitive processing. Standard Euclidean Graph Neural Networks (GNNs) often struggle to represent these…

Geometric graph neural networks (GNNs) that respect E(3) symmetries have achieved strong performance on small molecule modeling, but they face scalability and expressiveness challenges when applied to large biomolecules such as RNA and…

Recent advances in deep convolutional neural networks (CNNs) have motivated researchers to adapt CNNs to directly model points in 3D point clouds. Modeling local structure has been proven to be important for the success of convolutional…

Protein complexes are macromolecules essential to the functioning and well-being of all living organisms. As the structure of a protein complex, in particular its region of interaction between multiple protein subunits (i.e., chains), has a…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

High-quality molecular representations are essential for property prediction and molecular design, yet large labeled datasets remain scarce. While self-supervised pretraining on molecular graphs has shown promise, many existing approaches…

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Deep learning approaches achieved significant progress in predicting protein structures. These methods are often applied to protein-protein interactions (PPIs) yet require Multiple Sequence Alignment (MSA) which is unavailable for various…

When solving a segmentation task, shaped-base methods can be beneficial compared to pixelwise classification due to geometric understanding of the target object as shape, preventing the generation of anatomical implausible predictions in…

Recently, Graph Convolutional Networks (GCNs) have proven to be a powerful machine learning tool for Computer-Aided Diagnosis (CADx) and disease prediction. A key component in these models is to build a population graph, where the graph…

Graph learning (GL) can dynamically capture the distribution structure (graph structure) of data based on graph convolutional networks (GCN), and the learning quality of the graph structure directly influences GCN for semi-supervised…