Reaction Products Revised and Mechanisms Revisited with Machine Learning-Augmented Computational NMR
DU8ML, a fast and accurate machine learning-augmented DFT method for computing NMR spectra, has proven effective for high-throughput revision of misassigned natural products. In this paper, we continue with another important underexplored challenge: revision of incorrect product structures of reported organic reactions, often necessitating correction of reaction mechanisms.
Authors
- Andrei G. Kutateladze (ORCID: https://orcid.org/0000-0003-3066-517X)
- Ivan M. Novitskiy (ORCID: https://orcid.org/0000-0002-2675-3348)
- Srinivas Beduru
- Enoch Asimbisa
Institutions
- University of Denver (US)
Publication Details
- Journal
- The Journal of Organic Chemistry
- Published
- 2026-03-16
- DOI
- https://doi.org/10.1021/acs.joc.5c02863
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00