Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors.
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DOI: 10.1021/acs.jctc.2c00718
Abstract: In this work, we explore the quantum chemical foundations of descriptors for molecular similarity. Such descriptors are key for traversing chemical compound space with machine learning. Our focus is on the Coulomb matrix and on… read more here.
Keywords: theory; similarity descriptors; machine learning; molecular similarity ... See more keywords