# Reaction Products Revised and Mechanisms Revisited with Machine Learning-Augmented Computational NMR

## TL;DR

This paper introduces a machine learning method to correct errors in organic reaction products and their mechanisms using NMR data.

## Contribution

A machine learning-augmented DFT method is applied to revise incorrect reaction product structures and mechanisms.

## Key findings

- DU8ML enables high-throughput revision of misassigned reaction products.
- The method helps correct errors in reported reaction mechanisms.
- It addresses an underexplored challenge in organic chemistry.

## Abstract

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.