Descriptor abbreviation | Description (for details, see our previous publication [45]) |
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Sorted-shell | Charge shell descriptor with values sorted by Cahn-Ingold-Prelog rules |
CS | Charge shell descriptor with average charge per shell |
CRDF | Spatial charge radial distribution function |
CACF | Spatial charge autocorrelation function (split into positive and negative parts) |
MS | Mass shell; the elements are the sums of the masses of each shell |
GACF | Topological charge autocorrelation function |
GPR kernel function | Description |
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\(C*RBF + W\) | RBF = radial basis function (Gaussian) |
\(C*M + W\) | M = Matérn kernel function (v scanned manually for values of 0.5, 1.5 and 2.5) |
\(C*RQ + W\) | RQ = rational quadratic function |