相关论文: Vision HgNN: An Electron-Micrograph is Worth Hyper…

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

Graph Neural Networks (GNNs) draw their strength from explicitly modeling the topological information of structured data. However, existing GNNs suffer from limited capability in capturing the hierarchical graph representation which plays…

Metallic Glasses (MGs) are widely used materials that are stronger than steel while being shapeable as plastic. While understanding the structure-property relationship of MGs remains a challenge in materials science, studying their energy…

Hypergraphs play a pivotal role in the modelling of data featuring higher-order relations involving more than two entities. Hypergraph neural networks emerge as a powerful tool for processing hypergraph-structured data, delivering…

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…

Heterogeneous Graph Neural Network (HGNN) has been successfully employed in various tasks, but we cannot accurately know the importance of different design dimensions of HGNNs due to diverse architectures and applied scenarios. Besides, in…

Graph Neural Networks (GNNs) excel in node classification tasks but often assume homophily, where connected nodes share similar labels. This assumption does not hold in many real-world heterophilic graphs. Existing models for heterophilic…

Real data collected from different applications that have additional topological structures and connection information are amenable to be represented as a weighted graph. Considering the node labeling problem, Graph Neural Networks (GNNs)…

Temporal Graph Neural Networks (TGNNs) have gained growing attention for modeling and predicting structures in temporal graphs. However, existing TGNNs primarily focus on pairwise interactions while overlooking higher-order structures that…

Object segmentation and structure localization are important steps in automated image analysis pipelines for microscopy images. We present a convolution neural network (CNN) based deep learning architecture for segmentation of objects in…

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…

The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of density functional theory (DFT) hinders the research on large…

Graph-based semi-supervised node classification has been shown to become a state-of-the-art approach in many applications with high research value and significance. Most existing methods are only based on the original intrinsic or…

Reaction virtual screening and discovery are fundamental challenges in chemistry and materials science, where traditional graph neural networks (GNNs) struggle to model multi-reactant interactions. In this work, we propose ChemHGNN, a…

Many physical systems can be best understood as sets of discrete data with associated relationships. Where previously these sets of data have been formulated as series or image data to match the available machine learning architectures,…

Graph neural networks (GNNs) have demonstrated excellent performance in semi-supervised node classification tasks. Despite this, two primary challenges persist: heterogeneity and heterophily. Each of these two challenges can significantly…

Despite recent advances in representation learning in hypercomplex (HC) space, this subject is still vastly unexplored in the context of graphs. Motivated by the complex and quaternion algebras, which have been found in several contexts to…

Network architecture plays a key role in the deep learning-based computer vision system. The widely-used convolutional neural network and transformer treat the image as a grid or sequence structure, which is not flexible to capture…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Supervised machine learning algorithms, such as graph neural networks (GNN), have successfully predicted material properties. However, the superior performance of GNN usually relies on end-to-end learning on large material datasets, which…