Related papers: Equivariant Graph Attention Networks for Molecular…

In this paper, we design Graph Neural Networks (GNNs) with attention mechanisms to tackle an important yet challenging nonlinear regression problem: massive network localization. We first review our previous network localization method…

Graph Neural Networks (GNNs) have gained popularity in various learning tasks, with successful applications in fields like molecular biology, transportation systems, and electrical grids. These fields naturally use graph data, benefiting…

Molecular property prediction is one of the fastest-growing applications of deep learning with critical real-world impacts. Including 3D molecular structure as input to learned models improves their performance for many molecular tasks.…

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), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in…

Graph Neural Networks (GNNs) have recently emerged as a robust framework for graph-structured data. They have been applied to many problems such as knowledge graph analysis, social networks recommendation, and even Covid19 detection and…

Graphs are ubiquitous in social networks and biochemistry, where Graph Neural Networks (GNN) are the state-of-the-art models for prediction. Graphs can be evolving and it is vital to formally model and understand how a trained GNN responds…

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

Graph neural networks (GNNs) are a well-regarded tool for learned control of networked dynamical systems due to their ability to be deployed in a distributed manner. However, current distributed GNN architectures assume that all nodes in…

We explore different strategies to integrate prior domain knowledge into the design of a deep neural network (DNN). We focus on graph neural networks (GNN), with a use case of estimating the potential energy of chemical systems (molecules…

Recent research on graph neural networks (GNNs) has explored mechanisms for capturing local uncertainty and exploiting graph hierarchies to mitigate data sparsity and leverage structural properties. However, the synergistic integration of…

Learning expressive molecular representations is crucial to facilitate the accurate prediction of molecular properties. Despite the significant advancement of graph neural networks (GNNs) in molecular representation learning, they generally…

Graph neural networks (GNNs) aim to learn well-trained representations in a lower-dimension space for downstream tasks while preserving the topological structures. In recent years, attention mechanism, which is brilliant in the fields of…

In recent years, tasks of machine learning ranging from image processing & audio/video analysis to natural language understanding have been transformed by deep learning. The data content in all these scenarios are expressed via Euclidean…

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

Advances in machine learning have led to graph neural network-based methods for drug discovery, yielding promising results in molecular design, chemical synthesis planning, and molecular property prediction. However, current graph neural…

Recently, graph neural networks (GNNs) have become an important and active research direction in deep learning. It is worth noting that most of the existing GNN-based methods learn graph representations within the Euclidean vector space.…

Graph Neural Networks (GNNs) have gained traction in the complex domain of drug discovery because of their ability to process graph-structured data such as drug molecule models. This approach has resulted in a myriad of methods and models…

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

Quantum neural network architectures that have little-to-no inductive biases are known to face trainability and generalization issues. Inspired by a similar problem, recent breakthroughs in machine learning address this challenge by…