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Graph Neural Networks (GNNs) have shown success in learning from graph structured data containing node/edge feature information, with application to social networks, recommendation, fraud detection and knowledge graph reasoning. In this…

Online planner selection is the task of choosing a solver out of a predefined set for a given planning problem. As planning is computationally hard, the performance of solvers varies greatly on planning problems. Thus, the ability to…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Molecular featurisation refers to the transformation of molecular data into numerical feature vectors. It is one of the key research areas in molecular machine learning and computational drug discovery. Recently, message-passing graph…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Gaussian processes (GPs) are an attractive class of machine learning models because of their simplicity and flexibility as building blocks of more complex Bayesian models. Meanwhile, graph neural networks (GNNs) emerged recently as a…

Graphs can model complex relationships between objects, enabling a myriad of Web applications such as online page/article classification and social recommendation. While graph neural networks(GNNs) have emerged as a powerful tool for graph…

Graph Neural Networks (GNNs) are a powerful representational tool for solving problems on graph-structured inputs. In almost all cases so far, however, they have been applied to directly recovering a final solution from raw inputs, without…

Classical graph algorithms work well for combinatorial problems that can be thoroughly formalized and abstracted. Once the algorithm is derived, it generalizes to instances of any size. However, developing an algorithm that handles complex…

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.…

Graph neural networks (GNNs) build on the success of deep learning models by extending them for use in graph spaces. Transfer learning has proven extremely successful for traditional deep learning problems: resulting in faster training and…

Graph Neural Networks (GNN) are indispensable in learning from graph-structured data, yet their rising computational costs, especially on massively connected graphs, pose significant challenges in terms of execution performance. To tackle…

A long-standing goal in deep learning has been to characterize the learning behavior of black-box models in a more interpretable manner. For graph neural networks (GNNs), considerable advances have been made in formalizing what functions…

Deep graph neural networks (GNNs) have achieved excellent results on various tasks on increasingly large graph datasets with millions of nodes and edges. However, memory complexity has become a major obstacle when training deep GNNs for…

Advances in classical machine learning and single-cell technologies have paved the way to understand interactions between disease cells and tumor microenvironments to accelerate therapeutic discovery. However, challenges in these machine…

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

Pre-training Graph Neural Networks (GNN) via self-supervised contrastive learning has recently drawn lots of attention. However, most existing works focus on node-level contrastive learning, which cannot capture global graph structure. The…

Graph neural networks (GNNs) have demonstrated remarkable success in graph representation learning, and various sampling approaches have been proposed to scale GNNs to applications with large-scale graphs. A class of promising GNN training…

Predicting interspecies interactions is a key challenge in microbial ecology, as these interactions are critical to determining the structure and activity of microbial communities. In this work, we used data on monoculture growth…

Graph neural networks (GNNs) have been demonstrated to be powerful in modeling graph-structured data. However, training GNNs usually requires abundant task-specific labeled data, which is often arduously expensive to obtain. One effective…