Mechanism-driven interpretable modeling of hydrogen solubility in organic compounds <i>via</i> a hierarchical transformer
This study presents HiRegFormer, a hybrid model that accurately predicts hydrogen solubility by integrating molecular and thermodynamic features. Coupled with SHAP analysis, it offers interpretable insights for hydrogen storage material design.
Institutions
- China University of Petroleum, East China (CN)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-12-08
- DOI
- https://doi.org/10.1039/d5ta05515f
- Primary Topic
- Crystallography and molecular interactions
- Type
- article
- Field-Weighted Citation Impact
- 0.00