QTAIM-guided Equivariant Graph Neural Network for Multi-Property Prediction and Screening of Energetic Molecules
This release aligns the public repository with the current JMCA manuscript. Adds the current Q01-Q20 identity map and ranked Table 2 data, including D/P post-processing values. Adds the final Figure 6 BDE-rho_BCP data, exact representative BCP descriptors, and the Figure S4 structure map. Adds current synthesis-feasibi...
Bin Zhang, Weiliang Ma, 康振忠 et al.
· Zenodo (CERN European Organi... · 0 citations