Efficient interpolation of molecular properties across chemical compound space with low-dimensional descriptors
Yun-Wen Mao,
Roman V Krems
Abstract:We demonstrate accurate data-starved models of molecular properties for interpolation in chemical compound spaces with low-dimensional descriptors. Our starting point is based on three-dimensional, universal, physical descriptors derived from the properties of the distributions of the eigenvalues of Coulomb matrices. To account for the shape and composition of molecules, we combine these descriptors with six-dimensional features informed by the Gershgorin circle theorem. We use the nine-dimensional descriptors… Show more
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