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Graph Kernels: State-of-the-Art and Future Challenges

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 Added by Leslie O'Bray
 Publication date 2020
and research's language is English




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Graph-structured data are an integral part of many application domains, including chemoinformatics, computational biology, neuroimaging, and social network analysis. Over the last two decades, numerous graph kernels, i.e. kernel functions between graphs, have been proposed to solve the problem of assessing the similarity between graphs, thereby making it possible to perform predictions in both classification and regression settings. This manuscript provides a review of existing graph kernels, their applications, software plus data resources, and an empirical comparison of state-of-the-art graph kernels.



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Graphs have been widely used to represent complex data in many applications. Efficient and effective analysis of graphs is important for graph-based applications. However, most graph analysis tasks are combinatorial optimization (CO) problems, which are NP-hard. Recent studies have focused a lot on the potential of using machine learning (ML) to solve graph-based CO problems. Most recent methods follow the two-stage framework. The first stage is graph representation learning, which embeds the graphs into low-dimension vectors. The second stage uses ML to solve the CO problems using the embeddings of the graphs learned in the first stage. The works for the first stage can be classified into two categories, graph embedding (GE) methods and end-to-end (E2E) learning methods. For GE methods, learning graph embedding has its own objective, which may not rely on the CO problems to be solved. The CO problems are solved by independent downstream tasks. For E2E learning methods, the learning of graph embeddings does not have its own objective and is an intermediate step of the learning procedure of solving the CO problems. The works for the second stage can also be classified into two categories, non-autoregressive methods and autoregressive methods. Non-autoregressive methods predict a solution for a CO problem in one shot. A non-autoregressive method predicts a matrix that denotes the probability of each node/edge being a part of a solution of the CO problem. The solution can be computed from the matrix. Autoregressive methods iteratively extend a partial solution step by step. At each step, an autoregressive method predicts a node/edge conditioned to current partial solution, which is used to its extension. In this survey, we provide a thorough overview of recent studies of the graph learning-based CO methods. The survey ends with several remarks on future research directions.
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