Modeling HOMO-LUMO Gap and Electronic Polarizability for C-, Si- and Ge-containing block copolymers. Curt M. Breneman N. Sukumar Rensselaer Polytechnic Institute. HOMO-LUMO Gap. QSPR enabling software – ONR Materials Informatics Resource. Validation Strategies. Y-scrambling
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Modeling HOMO-LUMO Gap and Electronic Polarizability for C-, Si- and Ge-containing block copolymers
Curt M. Breneman
Rensselaer Polytechnic Institute
HOMO-LUMO Gap Si- and Ge-containing block copolymers
Randomization of the modeled property
Split ratio (training and test data sets)
All descriptors used in the model should be significant,
None of the descriptors account for single peculiarities.
No leverage or outlier compounds in the training set.
Cross-validation performance should show:
Significantly better performance than that of randomized tests
Training set and external test set homogeneity.
A 4-descriptor model is able to produce a decent cross-validated MLR regression for the electronic component of the polarizability tensor.
Kickoff Meeting Analysis or as Star PlotsPredictions on a blind set