相关论文: Recent Developments in GNNs for Drug Discovery

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…

Networks are a powerful tool to model complex systems, and the definition of many Graph Neural Networks (GNN), Deep Learning algorithms that can handle networks, has opened a new way to approach many real-world problems that would be hardly…

Deep learning has become the dominant approach in coping with various tasks in Natural LanguageProcessing (NLP). Although text inputs are typically represented as a sequence of tokens, there isa rich variety of NLP problems that can be best…

Deep learning is emerging as an effective tool in drug discovery, with potential applications in both predictive and generative models. Generative Flow Networks (GFlowNets/GFNs) are a recently introduced method recognized for the ability to…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Graph Neural Networks (GNNs) have gained momentum in graph representation learning and boosted the state of the art in a variety of areas, such as data mining (\emph{e.g.,} social network analysis and recommender systems), computer vision…

Graph Neural Networks (GNNs) have significantly advanced various downstream graph-relevant tasks, encompassing recommender systems, molecular structure prediction, social media analysis, etc. Despite the boosts of GNN, recent research has…

Graph neural networks are widely used to learn global representations of graphs, which are then used for regression or classification tasks. Typically, the graphs in such data sets are connected, i.e. each training sample consists of a…

Dynamic Graph Neural Networks (GNNs) combine temporal information with GNNs to capture structural, temporal, and contextual relationships in dynamic graphs simultaneously, leading to enhanced performance in various applications. As the…

Graph neural networks (GNNs) are powerful graph-based machine-learning models that are popular in various domains, e.g., social media, transportation, and drug discovery. However, owing to complex data representations, GNNs do not easily…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of…

Graph Neural Networks (GNNs) have gained significant attention owing to their ability to handle graph-structured data and the improvement in practical applications. However, many of these models prioritize high utility performance, such as…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Graph Neural Networks (GNNs) and differential equations (DEs) are two rapidly advancing areas of research that have shown remarkable synergy in recent years. GNNs have emerged as powerful tools for learning on graph-structured data, while…

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…

Geometric graphs are a special kind of graph with geometric features, which are vital to model many scientific problems. Unlike generic graphs, geometric graphs often exhibit physical symmetries of translations, rotations, and reflections,…

Exploring chemical space to find novel molecules that simultaneously satisfy multiple properties is crucial in drug discovery. However, existing methods often struggle with trading off multiple properties due to the conflicting or…

Graph Neural Networks (GNNs) have become the leading paradigm for learning on (static) graph-structured data. However, many real-world systems are dynamic in nature, since the graph and node/edge attributes change over time. In recent…

In recent years, Graph Neural Networks (GNNs) have been utilized for various applications ranging from drug discovery to network design and social networks. In many applications, it is impossible to observe some properties of the graph…