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Quantum QSAR and the eigensystems of stochastic quantum similarity matrices

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Abstract

Row or column stochastic quantum similarity matrices (SM) are by construction non-symmetric square arrays. Thus, although representing a source of partial order within quantum object (QO) sets, they are not so easily connected to QO descriptors as the parent symmetric quantum SM do. In this paper, the eigensystems of such stochastic SM are analyzed and connected to the original quantum SM eigenvalues and eigenvectors. Simple relationships are found, providing row or column stochastic quantum SM with the power to be used as QO descriptors in both classical or quantum QSAR frameworks.

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  1. Institut de Química Computacional, Universitat de Girona, Campus de Montilvi, 17071, Girona, Catalonia, Spain

    Ramon Carbó-Dorca

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Carbó-Dorca, R. Quantum QSAR and the eigensystems of stochastic quantum similarity matrices. Journal of Mathematical Chemistry 27, 357–376 (2000). https://doi.org/10.1023/A:1018832008106

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