Machine-learning models to predict hydrogen uptake of porous carbon materials from influential variables

Hydrogen (H2) absorption percentage by porous carbon media (PCM) is important for identifying efficient H2 storage media. PCM with H2-uptakes of greater than 5 wt% are urgently required to improve the performance of H2 fuel tanks for use in fuel-cell-powered transportation vehicles. Machine-learning (ML) methods can provide effective tools for predicting PCM H2-uptakes from influential variables determined by experiments performed on a wide range of PCM. This study evaluates the PCM-H2-uptake prediction performance of four well-established ML models: generalized-regression neural network (GRNN), Least-squares-support-vector machine (LSSVM), adaptive-neuro-fuzzy-inference system (ANFIS), and extreme-learning machine (ELM). A 2072-record database, compiled from literature, comprising eleven independent variables and PCM H2-uptake (dependent variable covering a range of 0 to 8.38 wt%) was evaluated by the four ML models. Each model was trained and validated using 10-fold cross-validation. The LSSVM generates the best PCM-H2-uptake prediction performance when applied to an independent testing subset of data records, achieving a root mean squared error of just 0.2407 wt%. Feature importance sensitivity analysis identifies pressure as the most influential of the independent variable considered. Leverage analysis identified that 96.53% of the data records of the compiled database, when pre-dicted by the LSSVM model, resided within the applicable domain with only seventy-two data records considered as suspected outliers. These results indicate that the LSSVM model developed is highly generalizable for the purpose of predicting PCM H2-uptake from the influential variables.