Enhancing molecular structure elucidation with reasoning-capable LLMs

Digital Discovery 2026 Open access

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Authors: Martin Priessner, Richard J. Lewis, Magnus J. Johansson, Jonathan Goodman, Jon Paul Janet, Anna Tomberg
DOI: 10.1039/d5dd00359h
Cited by: 3
References: 33

Abstract

We introduce a novel workflow that integrates reasoning-capable language models (LLMs) with chemical analysis tools to enhance molecular structure determination using NMR spectroscopy.

Fields of Study & Subjects

Machine Learning in Materials Science Computational Drug Discovery Methods Advanced Graph Neural Networks

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
3
Pages
1237–1251
Publication date
1 January 2026
Language
EN