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

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By Lucia Moran-Gonzalez, Hannes Kneiding, David Balcells, Jørn Eirik Betten
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Special Issue Published as part of Journal of Chemical Information and Modeling special issue “Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning”. Introduction Click to copy section linkSection link copied! Machine learning (ML) is accelerating the fields of catalysis, (1−6) materials science, (7−12) and drug discovery. (13−18) This acceleration is particularly important in the current context defined by the climate and health crises.
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