Related papers: Three-Dimensionally Embedded Graph Convolutional N…
Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling…
Molecular property prediction is an important problem in drug discovery and materials science. As geometric structures have been demonstrated necessary for molecular property prediction, 3D information has been combined with various graph…
Graph convolutional neural networks (Graph-CNNs) extend traditional CNNs to handle data that is supported on a graph. Major challenges when working with data on graphs are that the support set (the vertices of the graph) do not typically…
Convolutional Neural Networks (CNN) have emerged as powerful tools for learning discriminative image features. In this paper, we propose a framework of 3-D fully CNN models for Glioblastoma segmentation from multi-modality MRI data. By…
Sketch-based modeling strives to bring the ease and immediacy of drawing to the 3D world. However, while drawings are easy for humans to create, they are very challenging for computers to interpret due to their sparsity and ambiguity. We…
We develop a novel convolutional architecture tailored for learning from data defined over directed acyclic graphs (DAGs). DAGs can be used to model causal relationships among variables, but their nilpotent adjacency matrices pose unique…
Graph convolutional networks (GCNs) have recently become one of the most powerful tools for graph analytics tasks in numerous applications, ranging from social networks and natural language processing to bioinformatics and chemoinformatics,…
Spatio-temporal prediction plays an important role in many application areas especially in traffic domain. However, due to complicated spatio-temporal dependency and high non-linear dynamics in road networks, traffic prediction task is…
Molecular sciences address a wide range of problems involving molecules of different types and sizes and their complexes. Recently, geometric deep learning, especially Graph Neural Networks, has shown promising performance in molecular…
A graph neural network (GCN) is employed in the deep energy method (DEM) model to solve the momentum balance equation in 3D for the deformation of linear elastic and hyperelastic materials due to its ability to handle irregular domains over…
Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…
Dynamic graphs (DG) are often used to describe evolving interactions between nodes in real-world applications. Temporal patterns are a natural feature of DGs and are also key to representation learning. However, existing dynamic GCN models…
We present a new Deep Dictionary Learning and Coding Network (DDLCN) for image recognition tasks with limited data. The proposed DDLCN has most of the standard deep learning layers (e.g., input/output, pooling, fully connected, etc.), but…
Traffic prediction is a critical component of intelligent transportation systems, enabling applications such as congestion mitigation and accident risk prediction. While recent research has explored both graph-based and grid-based…
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…
In this paper, we develop a novel Backtrackless Aligned-Spatial Graph Convolutional Network (BASGCN) model to learn effective features for graph classification. Our idea is to transform arbitrary-sized graphs into fixed-sized backtrackless…
Deep learning on point clouds has made a lot of progress recently. Many point cloud dedicated deep learning frameworks, such as PointNet and PointNet++, have shown advantages in accuracy and speed comparing to those using traditional 3D…
Convolutional Neural Networks (CNNs) achieve impressive performance in a wide variety of fields. Their success benefited from a massive boost when very deep CNN models were able to be reliably trained. Despite their merits, CNNs fail to…
Geometric Graph Neural Networks (GNNs) and Transformers have become state-of-the-art for learning from 3D protein structures. However, their reliance on message passing prevents them from capturing the hierarchical interactions that govern…
Predicting signed interactions in biological networks is crucial for understanding drug mechanisms and facilitating drug repurposing. While deep graph models have demonstrated success in modeling complex biological systems, existing…