Open access
Aug 2026
Geometry-Based Atomic Representations for Reactive Combustion Chemistry
Reactive combustion trajectories contain atomic configurations in which bonds continuously stretch, break and form. This behavior challenges molecular representations based on fixed covalent graphs. Here, we present CombNetPack, a geometry-based deep learning framework based on local atomic environments. CombNetPack...
Zhan Si, Jingjing Hu, Qi-Qi Zhang et al.
· Precision Chemistry · 0 citations