Related papers: Graph Neural Networks for Molecules

The advent of Graph Neural Networks (GNNs) has revolutionized the field of machine learning, offering a novel paradigm for learning on graph-structured data. Unlike traditional neural networks, GNNs are capable of capturing complex…

We introduce Quantum Graph Neural Networks (QGNN), a new class of quantum neural network ansatze which are tailored to represent quantum processes which have a graph structure, and are particularly suitable to be executed on distributed…

Graph-based Neural Networks (GNNs) are recent models created for learning representations of nodes (and graphs), which have achieved promising results when detecting patterns that occur in large-scale data relating different entities. Among…

Graph Neural Networks (GNNs) set the state-of-the-art in representation learning for graph-structured data. They are used in many domains, from online social networks to complex molecules. Most GNNs leverage the message-passing paradigm and…

Given the success of Graph Neural Networks (GNNs) for structure-aware machine learning, many studies have explored their use for text classification, but mostly in specific domains with limited data characteristics. Moreover, some…

Graph neural networks (GNNs) are powerful tools for developing scalable, decentralized artificial intelligence in large-scale networked systems, such as wireless networks, power grids, and transportation networks. Currently, GNNs in…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

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…

Graph Neural Networks (GNNs) are powerful and flexible neural networks that use the naturally sparse connectivity information of the data. GNNs represent this connectivity as sparse matrices, which have lower arithmetic intensity and thus…

Graph Neural Networks (GNN) are currently the most popular approach for learning and prediction on graph-structured data and are deployed in various fields, from social network analysis to drug discovery. However, there is limited…

Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success in various molecular generation and prediction tasks. In…

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…

The recent development of high-throughput sequencing creates a large collection of multi-omics data, which enables researchers to better investigate cancer molecular profiles and cancer taxonomy based on molecular subtypes. Integrating…

We present graph partition neural networks (GPNN), an extension of graph neural networks (GNNs) able to handle extremely large graphs. GPNNs alternate between locally propagating information between nodes in small subgraphs and globally…

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,…

Graph neural networks (GNNs) are a popular class of parametric model for learning over graph-structured data. Recent work has argued that GNNs primarily use the graph for feature smoothing, and have shown competitive results on benchmark…

Quantum Graph Neural Networks (QGNNs) represent a novel fusion of quantum computing and Graph Neural Networks (GNNs), aimed at overcoming the computational and scalability challenges inherent in classical GNNs that are powerful tools for…

Recent advancements in graph learning have revolutionized the way to understand and analyze data with complex structures. Notably, Graph Neural Networks (GNNs), i.e. neural network architectures designed for learning graph representations,…

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) have emerged as a powerful tool to learn from graph-structured data. A paramount example of such data is the brain, which operates as a network, from the micro-scale of neurons, to the macro-scale of regions.…