Hugging Face Trending Papers July 10, 2026

Inverse-IMPRESSION: A Graph-based Platform for Molecular Structure Elucidation from Experimental NMR Spectroscopic Properties

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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 stages: a one-shot model that predicts bond connectivity between atoms; a structure-correction stage that corrects the predicted structures by removing uncertain bonds and iteratively reassigning them; noise-augmented multi-shot prediction, generating an ensemble of candidate structures, which are ranked to identify the best-fit structure.

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