Peculiar Reaction Products and Mechanisms Revisited with Machine Learning-Augmented Computational NMR.
Ivan M NovitskiyAndrei G KutateladzePublished in: The Journal of organic chemistry (2022)
DU8ML, a fast and accurate machine learning-augmented density functional theory (DFT) method for computing nuclear magnetic resonance (NMR) spectra, proved effective for high-throughput revision of misassigned natural products. In this paper, we disclose another important aspect of its application: correction of unusual reaction mechanisms originally proposed because of incorrect product structures.
Keyphrases
- density functional theory
- magnetic resonance
- machine learning
- high resolution
- high throughput
- molecular dynamics
- artificial intelligence
- total knee arthroplasty
- solid state
- big data
- contrast enhanced
- virtual reality
- deep learning
- total hip arthroplasty
- mass spectrometry
- computed tomography
- single cell
- electron transfer
- magnetic resonance imaging
- molecular dynamics simulations