相关论文: Directional Message Passing on Molecular Graphs vi…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

Traditional Graph Neural Networks (GNNs) rely on message passing, which amounts to permutation-invariant local aggregation of neighbour features. Such a process is isotropic and there is no notion of `direction' on the graph. We present a…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning on graph-structured data, but often struggle to balance local and global information. While graph Transformers aim to address this by enabling long-range interactions,…

Property prediction on molecular graphs is an important application of Graph Neural Networks. Recently, unlabeled molecular data has become abundant, which facilitates the rapid development of self-supervised learning for GNNs in the…

Social network analysis faces profound difficulties in sharing data between researchers due to privacy and security concerns. A potential remedy to this issue are synthetic networks, that closely resemble their real counterparts, but can be…

Modelling long-range dependencies is critical for scene understanding tasks in computer vision. Although CNNs have excelled in many vision tasks, they are still limited in capturing long-range structured relationships as they typically…

Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the…

Graph Neural Networks (GNNs) are increasingly used in critical domains, where reliable explanations are vital for supporting human decision-making. However, the common practice of graph symmetrization discards directional information,…

We study the generalization capabilities of Message Passing Neural Networks (MPNNs), a prevalent class of Graph Neural Networks (GNN). We derive generalization bounds specifically for MPNNs with normalized sum aggregation and mean…

Graph neural networks (GNNs) have drawn increasing attention in recent years and achieved remarkable performance in many graph-based tasks, especially in semi-supervised learning on graphs. However, most existing GNNs are based on the…

Graph Neural Network (GNN) has been demonstrated its effectiveness in dealing with non-Euclidean structural data. Both spatial-based and spectral-based GNNs are relying on adjacency matrix to guide message passing among neighbors during…

Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…

Graph neural networks (GNNs) emerged recently as a standard toolkit for learning from data on graphs. Current GNN designing works depend on immense human expertise to explore different message-passing mechanisms, and require manual…

We present Graph Random Neural Features (GRNF), a novel embedding method from graph-structured data to real vectors based on a family of graph neural networks. The embedding naturally deals with graph isomorphism and preserves the metric…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

Most of current neural network models in quantum chemistry (QC) exclude the molecular symmetry, separate the well-correlated real space (R space), and momenta space (K space) into two individuals, which lack the essential physics in…

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

Graph neural networks (GNNs) are emerging machine learning models on graphs. Permutation-equivariance and proximity-awareness are two important properties highly desirable for GNNs. Both properties are needed to tackle some challenging…