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We present a deep neural network to predict structural similarity between 2D layouts by leveraging Graph Matching Networks (GMN). Our network, coined LayoutGMN, learns the layout metric via neural graph matching, using an attention-based…

The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

We propose an adaptive node feature selection approach for graph neural networks (GNNs) that identifies and removes unnecessary features during training. The ability to measure how features contribute to model output is key for interpreting…

Surrogate models are used to reduce the burden of expensive-to-evaluate objective functions in optimization. By creating models which map genomes to objective values, these models can estimate the performance of unknown inputs, and so be…

This paper proposes a new Quantum Spatial Graph Convolutional Neural Network (QSGCNN) model that can directly learn a classification function for graphs of arbitrary sizes. Unlike state-of-the-art Graph Convolutional Neural Network (GCNN)…

Graph generation is a crucial task in many fields, including network science and bioinformatics, as it enables the creation of synthetic graphs that mimic the properties of real-world networks for various applications. Graph Generative…

Nuclei classification provides valuable information for histopathology image analysis. However, the large variations in the appearance of different nuclei types cause difficulties in identifying nuclei. Most neural network based methods are…

Predicting the mutation status of genes in tumors is of great clinical significance. Recent studies have suggested that certain mutations may be noninvasively predicted by studying image features of the tumors from Computed Tomography (CT)…

Nonlinear finite element crash simulations are accurate but computationally expensive, limiting their use in iterative design optimisation. Machine-learning surrogate models based on graph neural networks (GNNs) offer a faster alternative.…

Graph Neural Networks (GNN) can capture the geometric properties of neural representations in EEG data. Here we utilise those to study how reinforcement-based motor learning affects neural activity patterns during motor planning, leveraging…

This paper describes a new model for an artificial neural network processing unit or neuron. It is slightly different to a traditional feedforward network by the fact that it favours a mechanism of trying to match the wave-like 'shape' of…

Anomaly detection tools and methods enable key analytical capabilities in modern cyberphysical and sensor-based systems. Despite the fast-paced development in deep learning architectures for anomaly detection, model optimization for a given…

Computing latent representations for graph-structured data is an ubiquitous learning task in many industrial and academic applications ranging from molecule synthetization to social network analysis and recommender systems. Knowledge graphs…

Graph neural network, as a powerful graph representation technique based on deep learning, has shown superior performance and attracted considerable research interest. However, it has not been fully considered in graph neural network for…

Unsupervised domain adaptation (UDA) has shown remarkable results in bearing fault diagnosis under changing working conditions in recent years. However, most UDA methods do not consider the geometric structure of the data. Furthermore, the…

Quantification of anatomical shape changes currently relies on scalar global indexes which are largely insensitive to regional or asymmetric modifications. Accurate assessment of pathology-driven anatomical remodeling is a crucial step for…

Molecular property prediction is essential in a variety of contemporary scientific fields, such as drug development and designing energy storage materials. Although there are many machine learning models available for this purpose, those…

Graph similarity computation aims to predict a similarity score between one pair of graphs to facilitate downstream applications, such as finding the most similar chemical compounds similar to a query compound or Fewshot 3D Action…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…