Automated Structure Elucidation using Transformer Models
Event details
| Date | 05.03.2024 |
| Hour | 15:30 › 16:30 |
| Speaker | Marvin is a PhD student jointly at IBM Research and the University of Zürich. His research focusses on multimodal language models applied to analytical chemistry. Before joining IBM he completed a Masters in Chemistry at Imperial College London. |
| Location | Online |
| Category | Conferences - Seminars |
| Event Language | English |
Structure elucidation is integral in the day-to-day operation of any organic chemistry laboratory, providing crucial insights into the composition and purity of diverse substances. This can be achieved through a number of spectroscopic measurements, such as Nuclear Magnetic Resonance (NMR) or Infrared (IR) spectroscopy. While the acquisition of the spectra has been largely automated, the analysis of them is not straightforward making analysis of spectra, particularly in large quantities, a time-consuming and tedious undertaking. To this end we introduce transformer models that are capable of predicting the correct structure from IR spectra and NMR spectra.
Practical information
- General public
- Free
Organizer
- Andres M Bran, Rebecca Neeser, Yannick Calvino, Philippe Schwaller
Contact
- Andres M Bran, Rebecca Neeser, Yannick Calvino, Philippe Schwaller