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For graph classification tasks, many traditional kernel methods focus on measuring the similarity between graphs. These methods have achieved great success on resolving graph isomorphism problems. However, in some classification problems, the graph class depends on not only the topological similarity of the whole graph, but also constituent subgraph patterns. To this end, we propose a novel graph embedding method using a multi-layer adjacent point merging model. This embedding method allows us to extract different subgraph patterns from train-data. Then we present a flexible loss function for feature selection which enhances the robustness of our method for different classification problems. Finally, numerical evaluations demonstrate that our proposed method outperforms many state-of-the-art methods.
Graph neural networks (GNNs) have recently achieved state-of-the-art performance in many graph-based applications. Despite the high expressive power, they typically need to perform an expensive recursive neighborhood expansion in multiple training ep
Graph kernels are widely used for measuring the similarity between graphs. Many existing graph kernels, which focus on local patterns within graphs rather than their global properties, suffer from significant structure information loss when represent
Scalar coupling constant (SCC) plays a key role in the analysis of three-dimensional structure of organic matter, however, the traditional SCC prediction using quantum mechanical calculations is very time-consuming. To calculate SCC efficiently and a
Representation learning of static and more recently dynamically evolving graphs has gained noticeable attention. Existing approaches for modelling graph dynamics focus extensively on the evolution of individual nodes independently of the evolution of
We present Wasserstein Embedding for Graph Learning (WEGL), a novel and fast framework for embedding entire graphs in a vector space, in which various machine learning models are applicable for graph-level prediction tasks. We leverage new insights o