Zheqi Jin

inverse-IMPRESSION maps NMR spectra directly onto bond probabilities between atoms, assembling candidate structures through one-shot prediction, stepwise bond filling and noise-augmented multishot sampling. Where comparable graph methods drop sharply on experimental spectra, the platform reaches 77.8% Top-1 on simulated data using only hydrogen and carbon NMR information and correctly identifies 11 of 19 experimental molecules, including a polycyclic steroid of 480.7 Da with an nSPS of 48.1.

inverse-IMPRESSION maps NMR spectra directly onto bond probabilities between atoms, assembling candidate structures through one-shot prediction, stepwise bond filling and noise-augmented multishot sampling. Where comparable graph methods drop sharply on experimental spectra, the platform reaches 77.8% Top-1 on simulated data using only hydrogen and carbon NMR information and correctly identifies 11 of 19 experimental molecules, including a polycyclic steroid of 480.7 Da with an nSPS of 48.1.