Integrating Molecular Semantics and Three-Dimensional Geometry for Critical Property Prediction: A Multimodal GNN-BERT Framework
Accurate prediction of critical temperature, pressure, and volume is essential for thermodynamic modeling and process safety design, yet remains challenging for complex molecules under data-scarce conditions. Here, we develop a multimodal GNN-BERT framework that integrates SMILES-based chemical semantics with two-dimen...
Beibei Wang, Zhuoyao Lv, Nan Ning et al.
· Molecules · 0 citations