Research
Our vision is to accelerate chemical discovery with digital tools.
We create predictive models that reduce the number of experiments needed to reach optimal catalysts and chemical products. To achieve this, we leverage methods from computational chemistry, cheminformatics and machine learning and create software tools that are both easy to use by non-experts and powerful in the hands of specialists. Our tools have so far been developed together with and for use in the pharmaceutical industry. We pursue the ultimate goal of computer-aided molecule and catalyst design to accelerate the transition to a sustainable chemical production.
Our research focuses on:
- Reaction outcome prediction
- Reaction & process optimization
- Computer-aided molecule & catalyst design
We work together with the external pageNCCR Catalysis to make chemistry more sustainable.
To learn more about our research direction, see our recent external pageperspective article in the journal CHIMIA.