arxivphysics.chem-phcs.LG2026-07-10
Inverse-IMPRESSION: A Graph-based Platform for Molecular Structure Elucidation from Experimental NMR Spectroscopic Properties
Zheqi Jin, Grace Armitage, Richard Cox, Ben Honoré, Mohammad Golbabaee, Craig Butts
Here, we present a platform built on our inverted Graph Transformer Network, IMPRESSION-G2, which can accurately and rapidly reconstruct molecular bonding directly from experimental nuclear magnetic resonance (NMR) spectroscopic information. It comprises three interconnected stag…