相关论文: Deeply learning molecular structure-property relat…

Drug combination therapy has become a increasingly promising method in the treatment of cancer. However, the number of possible drug combinations is so huge that it is hard to screen synergistic drug combinations through wet-lab…

Graph convolutional networks (GCNs) update a node's feature vector by aggregating features from its neighbors in the graph. This ignores potentially useful contributions from distant nodes. Identifying such useful distant contributions is…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…

Accurate power load forecasting is crucial for improving energy efficiency and ensuring power supply quality. Considering the power load forecasting problem involves not only dynamic factors like historical load variations but also static…

Graph Convolutional Networks (GCNs) have been widely used due to their outstanding performance in processing graph-structured data. However, the undirected graphs limit their application scope. In this paper, we extend spectral-based graph…

Machine learning and deep learning have gained popularity and achieved immense success in Drug discovery in recent decades. Historically, machine learning and deep learning models were trained on either structural data or chemical…

Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational discovery pipelines. In this article, we exploit the invertible nature of these neural networks to…

The escalating complexity of network threats and the inherent class imbalance in traffic data present formidable challenges for modern Intrusion Detection Systems (IDS). While Graph Neural Networks (GNNs) excel in modeling topological…

Advanced deep neural networks (DNNs), designed by either human or AutoML algorithms, are growing increasingly complex. Diverse operations are connected by complicated connectivity patterns, e.g., various types of skip connections. Those…

In representation learning on graph-structured data, many popular graph neural networks (GNNs) fail to capture long-range dependencies, leading to performance degradation. Furthermore, this weakness is magnified when the concerned graph is…

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…

Point clouds data, as one kind of representation of 3D objects, are the most primitive output obtained by 3D sensors. Unlike 2D images, point clouds are disordered and unstructured. Hence it is not straightforward to apply classification…

In this paper, we aim at improving the computational efficiency of graph convolutional networks (GCNs) for learning on point clouds. The basic graph convolution that is typically composed of a $K$-nearest neighbor (KNN) search and a…

Expanding the scope of graph-based, deep-learning models to noncovalent protein-ligand interactions has earned increasing attention in structure-based drug design. Modeling the protein-ligand interactions with graph neural networks (GNNs)…

Graph convolutional networks (GCNs) have emerged as a powerful alternative to multiple instance learning with convolutional neural networks in digital pathology, offering superior handling of structural information across various spatial…

In this paper, we presented a novel convolutional neural network framework for graph modeling, with the introduction of two new modules specially designed for graph-structured data: the $k$-th order convolution operator and the adaptive…

Graph neural network (GNN) models are increasingly being used for the classification of electroencephalography (EEG) data. However, GNN-based diagnosis of neurological disorders, such as Alzheimer's disease (AD), remains a relatively…

In colored graphs, node classes are often associated with either their neighbors class or with information not incorporated in the graph associated with each node. We here propose that node classes are also associated with topological…

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep…