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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Curt M. Breneman N. Sukumar Rensselaer Polytechnic Institute

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Curt m breneman n sukumar rensselaer polytechnic institute

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

Curt M. Breneman

N. Sukumar

Rensselaer Polytechnic Institute


Curt m breneman n sukumar rensselaer polytechnic institute

HOMO-LUMO Gap


Qspr enabling software onr materials informatics resource

QSPR enabling software – ONR Materials Informatics Resource


Validation strategies

Validation Strategies

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

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

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


Curt m breneman n sukumar rensselaer polytechnic institute

Model validity verified through Y-scrambling tests


Descriptors importance is displayed through sensitivity analysis or as star plots

Descriptors importance is displayed through Sensitivity Analysis or as Star Plots


Electronic polarizability

Electronic Polarizability


Curt m breneman n sukumar rensselaer polytechnic institute

Kickoff Meeting – Sept. 23, 2010


Curt m breneman n sukumar rensselaer polytechnic institute

Kickoff Meeting – Sept. 23, 2010


Predictions on a blind set

Kickoff Meeting

Predictions on a blind set


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