Infrared spectroscopy stands out as an analytical tool for its affordability, simplicity, and accessibility, however, its use has been limited to the identification of a select few functional groups, as most peaks lie beyond human interpretation. Here, the authors use a transformer model that enables chemists to leverage all information contained within an IR spectrum to directly predict the molecular structure.
- Marvin Alberts
- Teodoro Laino
- Alain C. Vaucher
