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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. 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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  1. Modeling HOMO-LUMO Gap and Electronic Polarizability for C-, Si- and Ge-containing block copolymers Curt M. Breneman N. Sukumar Rensselaer Polytechnic Institute

  2. HOMO-LUMO Gap

  3. QSPR enabling software – ONR Materials Informatics Resource

  4. 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

  5. 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.

  6. 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.

  7. Model validity verified through Y-scrambling tests

  8. Descriptors importance is displayed through Sensitivity Analysis or as Star Plots

  9. Electronic Polarizability

  10. Kickoff Meeting – Sept. 23, 2010

  11. Kickoff Meeting – Sept. 23, 2010

  12. Kickoff Meeting Predictions on a blind set

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