LGB-stack: stacked generalization with LightGBM for highly accurate predictions of polymer bandgap

• Main Authors: Goh, Kai Leong, Goto, Atsushi, Lu, Yunpeng
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2022
• Subjects: Science::Chemistry; Polymers; Algorithms
• Online Access: https://hdl.handle.net/10356/161482
• Institution: Nanyang Technological University

Recently, the Ramprasad group reported a quantitative structure–property relationship (QSPR) model for predicting the Egap values of 4209 polymers, which yielded a test set R2 score of 0.90 and a test set root-mean-square error (RMSE) score of 0.44 at a train/test split ratio of 80/20. In this paper, we present a new QSPR model named LGB-Stack, which performs a two-level stacked generalization using the light gradient boosting machine. At level 1, multiple weak models are trained, and at level 2, they are combined into a strong final model. Four molecular fingerprints were generated from the simplified molecular input line entry system notations of the polymers. They were trimmed using recursive feature elimination and used as the initial input features for training the weak models. The output predictions of the weak models were used as the new input features for training the final model, which completes the LGB-Stack model training process. Our results show that the best test set R2 and the RMSE scores of LGB-Stack at the train/test split ratio of 80/20 were 0.92 and 0.41, respectively. The accuracy scores further improved to 0.94 and 0.34, respectively, when the train/test split ratio of 95/5 was used.