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graph kernel

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3 results in Keywords: graph kernel

Theoretical and Computational Chemistry

A Comparative Study of Marginalized Graph Kernel and Message Passing Neural Network

Yan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun

Version 2 posted 21 July 2021

821

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Theoretical and Computational Chemistry

Interpretable Molecular Property Predictions Using Marginalized Graph Kernels

Yan Xiang, Yu-Hang Tang, Guang Lin, Daniel Reker

Version 1 posted 20 February 2023

538

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Theoretical and Computational Chemistry

The AABBA Graph Kernel: Atom–Atom, Bond–Bond, and Bond–Atom Autocorrelations for Machine Learning

Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, David Balcells

Version 2 posted 02 September 2024

665

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1

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