Predicting Reaction Outcomes


Predicting Reaction Outcomes

When: 26th March 2018

Where: Bradfield Centre, Cambridge Science Park


This one day meeting, brought  together chemists, engineers, computer scientists, mathematicians and data scientists from both academic and commercial backgrounds to provide a symposium and discussion forum looking at prediction of chemical reaction outcomes through data analysis and acquisition. In particular we aimed to identify the barriers currently preventing us from being able to predict reaction outcomes and to propose next steps.

The program was:

Peter Johnson(University of Leeds)

Reaction Databases in Automated Synthesis Planning and Reaction Product Prediction: Scope and Limitations

Kris Ermanis(University of Cambridge)

Chiral Phosphoric Acid Catalysis: Reaction Prediction and Tool Development

Arthur Smith(Office of Scholarly Communication, University Library, Cambridge)

The future of research in an open world

Jonathan Goodman(University of Cambridge)

Present Chemistry; Future Reactions

Robert Phipps(University of Cambridge)

Harnessing Non-Covalent Interactions for Control of Selectivity in Catalysis

Elizabeth Krenske(University of Queensland, Australia)

The KOtBu-Catalyzed C–H Silylation of Heteroarenes: Theoretical Insights into a Complex Reaction Mechanism

Ola Engkvist(AZ)

Predicting chemical reactions with machine learning and large data sets

Jeremy G Frey(University of Southampton)

Chemical Discovery & AI: The EPSRC Network Artificial & Augmented Intelligence for Automated Investigation and Discovery (AI3D)

A summary of talks and the meeting outcomes may be downloaded: Reaction Prediction Notes for Web

Organisers: Jonathan Goodman  and Richard Whitby

We thank our sponsors;