Molecular spaces and the dimension paradox
PURE AND APPLIED CHEMISTRY(2021)
摘要
In this study, the dimension or dimensionality paradox is defined and discussed in a dedicated context. This paradox appears when discrete vector representations of the elements of a molecular set are constructed employing several descriptor parameters, adopting specific values for each molecule. The dimension paradox consists in that when constructing discrete N-dimensional molecular vectors, the primal structure of the attached molecular set, chosen as a collection of different objects, cannot be well-defined if the number of descriptors N and the number of molecules M do not bear a convenient relation like: N >= M. This has implications for the linear independence of the vectors connected with each molecule.
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关键词
Chemistry and its applications, chemometrics, density functions, dimension or dimensionality paradox, discrete molecular representation, molecular space, molecular vectors, parameter or descriptor space, quantum mechanical molecular representation, QSPR, quantum similarity, VCCA-2020
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