Molecular spaces and the dimension paradox

Abstract:

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.

Año de publicación:

2021

Keywords:

• QSPR
• Quantum Similarity
• molecular vectors
• Molecular space
• discrete molecular representation
• Parameter or descriptor space
• Chemometrics
• Density functions
• quantum mechanical molecular representation
• Chemistry and its applications
• dimension or dimensionality paradox
• VCCA-2020

Fuente:

scopus