Proceedings of the Symposium on Chemoinformatics
39th Symposium on Chemoinformatics, Hamamatsu
Conference information

Poster Session
Estimation of isomer energies by sparse modeling with local explanatory variables
*Haruka OnodaMasato KobayashiTetsuya Taketsugu
Author information
CONFERENCE PROCEEDINGS FREE ACCESS

Pages P15-

Details
Abstract
If the molecular energy obtained from the quantum chemical calculation can be modeled with local explanatory variables such as atomic charges, it is possible to drastically reduce the computational cost. We attempted to model the total energies of C3H6O2 isomers by using Mulliken, Lowdin, natural, and ESP charges as the explanatory variables. By applying the MC+ regression, we could obtain a model showing good agreement with the calculated energy with a couple of explanatory variables. Applying this modeling scheme to the isomers of C8H10O2, C9H10O2, C9H10O3, and C10H12O2, however, resulted in failing to obtain good models. By adding the numbers of 3 to 8 membered rings as the explanatory variable, we could obtain good sparse models. In addition, it was found that all these sparse models contain the largest natural charge and the number of 6-membered rings as the explanatory variable.
Content from these authors
Previous article Next article
feedback
Top