Additional file 1 of Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applications
Chia-Hsiu Chen
Kenichi Tanaka
Masaaki Kotera
Kimito Funatsu
10.6084/m9.figshare.12050823.v1
https://springernature.figshare.com/articles/journal_contribution/Additional_file_1_of_Comparison_and_improvement_of_the_predictability_and_interpretability_with_ensemble_learning_models_in_QSPR_applications/12050823
Additional file 1. The supplementary material containing detail descriptor calculations, hyper-parameters of models, and feature importance outputs.
2020-03-31 03:44:23
QSPR
Quantitative structure–property
Fluorescence
Liquid crystal
Ensemble learning
Blending
Decision tree
Random forest
Extremely randomized trees