QTAIM-guided Equivariant Graph Neural Network for Multi-Property Prediction and Screening of Energetic Molecules

Abstract

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-feasibility evidence for Q01-Q20 and the supporting primary-literature map. Provides membership- and optimizer-level OOF values, a data dictionary, quality report, manifest, and SHA-256 checksums. Excludes plotting workflows, rendering assets, internal paths, temporary calculations, and obsolete Q01/Q05 label bindings. The Q01/Q05 route evidence supports literature-informed high-level hypotheses only; it is not an experimentally validated or operational synthesis protocol. Current manuscript source data are under data/source_data/jmca/.