Department of Chemistry - Seminar - Computer Assisted Synthesis: Vision, Results and Challenges

Speaker: Prof. Olaf G. WIEST

Department: Department of Chemistry and Biochemistry

Institution: University of Notre Dame, USA

Hosted by: Prof. Zhenyang LIN

Venue: Room 2404, 2/F (Lift 17/18), Academic Building, HKUST

Abstract:

The availability of large experimental and computational datasets opens new possibilities for the application of machine learning (ML) methods in organic synthesis. The NSF Center for Computer Assisted Synthesis (C-CAS), is dedicated to changing the way chemists discover, optimize, interrogate, and apply new reactions to the synthesis of functional molecules. In this presentation, different applications of computational methods to predictions of stereochemistry, reaction outcomes, and yields are discussed. Challenges, limitations and possible approaches to address them will be outlined as part of the 10-year vision for C-CAS.