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On Valid Optimal Assignment Kernels and Applications to Graph Classification

Neural Information Processing Systems

The success of kernel methods has initiated the design of novel positive semidefinite functions, in particular for structured data. A leading design paradigm for this is the convolution kernel, which decomposes structured objects into their parts and sums over all pairs of parts. Assignment kernels, in contrast, are obtained from an optimal bijection between parts, which can provide a more valid notion of similarity. In general however, optimal assignments yield indefinite functions, which complicates their use in kernel methods. We characterize a class of base kernels used to compare parts that guarantees positive semidefinite optimal assignment kernels. These base kernels give rise to hierarchies from which the optimal assignment kernels are computed in linear time by histogram intersection. We apply these results by developing the Weisfeiler-Lehman optimal assignment kernel for graphs. It provides high classification accuracy on widely-used benchmark data sets improving over the original Weisfeiler-Lehman kernel.


On Valid Optimal Assignment Kernels and Applications to Graph Classification

Neural Information Processing Systems

The success of kernel methods has initiated the design of novel positive semidefinite functions, in particular for structured data. A leading design paradigm for this is the convolution kernel, which decomposes structured objects into their parts and sums over all pairs of parts. Assignment kernels, in contrast, are obtained from an optimal bijection between parts, which can provide a more valid notion of similarity. In general however, optimal assignments yield indefinite functions, which complicates their use in kernel methods. We characterize a class of base kernels used to compare parts that guarantees positive semidefinite optimal assignment kernels.


Deep Weisfeiler-Lehman Assignment Kernels via Multiple Kernel Learning

arXiv.org Machine Learning

Kernels for structured data are commonly obtained by decomposing objects into their parts and adding up the similarities between all pairs of parts measured by a base kernel. Assignment kernels are based on an optimal bijection between the parts and have proven to be an effective alternative to the established convolution kernels. We explore how the base kernel can be learned as part of the classification problem. We build on the theory of valid assignment kernels derived from hierarchies defined on the parts. We show that the weights of this hierarchy can be optimized via multiple kernel learning. We apply this result to learn vertex similarities for the Weisfeiler-Lehman optimal assignment kernel for graph classification. We present first experimental results which demonstrate the feasibility and effectiveness of the approach.


Neighborhood Preserving Kernels for Attributed Graphs

arXiv.org Artificial Intelligence

We describe the design of a reproducing kernel suitable for attributed graphs, in which the similarity between the two graphs is defined based on the neighborhood information of the graph nodes with the aid of a product graph formulation. We represent the proposed kernel as the weighted sum of two other kernels of which one is an R-convolution kernel that processes the attribute information of the graph and the other is an optimal assignment kernel that processes label information. They are formulated in such a way that the edges processed as part of the kernel computation have the same neighborhood properties and hence the kernel proposed makes a well-defined correspondence between regions processed in graphs. These concepts are also extended to the case of the shortest paths. We identified the state-of-the-art kernels that can be mapped to such a neighborhood preserving framework. We found that the kernel value of the argument graphs in each iteration of the Weisfeiler-Lehman color refinement algorithm can be obtained recursively from the product graph formulated in our method. By incorporating the proposed kernel on support vector machines we analyzed the real-world data sets and it has shown superior performance in comparison with that of the other state-of-the-art graph kernels.


Optimal Neighborhood Kernel Clustering with Multiple Kernels

AAAI Conferences

Multiple kernel $k$-means (MKKM) aims to improve clustering performance by learning an optimal kernel, which is usually assumed to be a linear combination of a group of pre-specified base kernels. However, we observe that this assumption could: i) cause limited kernel representation capability; and ii) not sufficiently consider the negotiation between the process of learning the optimal kernel and that of clustering, leading to unsatisfying clustering performance. To address these issues, we propose an optimal neighborhood kernel clustering (ONKC) algorithm to enhance the representability of the optimal kernel and strengthen the negotiation between kernel learning and clustering. We theoretically justify this ONKC by revealing its connection with existing MKKM algorithms. Furthermore, this justification shows that existing MKKM algorithms can be viewed as a special case of our approach and indicates the extendability of the proposed ONKC for designing better clustering algorithms. An efficient algorithm with proved convergence is designed to solve the resultant optimization problem. Extensive experiments have been conducted to evaluate the clustering performance of the proposed algorithm. As demonstrated, our algorithm significantly outperforms the state-of-the-art ones in the literature, verifying the effectiveness and advantages of ONKC.