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physics.chem-ph2026
Inverse-IMPRESSION: A Graph-based Platform for Molecular Structure Elucidation from Experimental NMR Spectroscopic Properties
Zheqi Jin, Grace Armitage, Richard Cox +3
Here, we present a platform built on our inverted Graph Transformer Network, IMPRESSION-G2, which can accurately and rapidly reconstruct molecular bonding directly from experimenta…
physics.chem-ph2019★ 1 cited
IMPRESSION -- Prediction of NMR Parameters for 3-dimensional chemical structures using Machine Learning with near quantum chemical accuracy
Will Gerrard, Lars Andersen Bratholm, Martin Packer +3
The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar Information Of Nuclei) machine learning system provides an efficient and accurate route to the prediction of NMR…