Modeling HOMO-LUMO Gap and Electronic Polarizability for C-, Si- and Ge-containing block copolymers
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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

N. Sukumar

Rensselaer Polytechnic Institute


HOMO-LUMO Gap Si- and Ge-containing block copolymers



Validation strategies
Validation Strategies Resource

Y-scrambling

Randomization of the modeled property

External validation

Split ratio (training and test data sets)

Bootstraps

Leave-group-out

Leave-one-out


Requirements of a good qspr model
Requirements of a good QSPR model Resource

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.


Qspr enabling software
QSPR enabling software Resource

A 4-descriptor model is able to produce a decent cross-validated MLR regression for the electronic component of the polarizability tensor.




Electronic polarizability
Electronic Polarizability Analysis or as Star Plots


Kickoff Meeting – Sept. 23, 2010 Analysis or as Star Plots


Kickoff Meeting – Sept. 23, 2010 Analysis or as Star Plots


Predictions on a blind set

Kickoff Meeting Analysis or as Star Plots

Predictions on a blind set


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