Reaction Prediction

This is a joint meeting between the Dial-a-Molecule, Directed Assembly and AI3SD (Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery) Networks. The meeting will examine the state of the art and future opportunities in the use of Artificial Intelligence to predict the outcome of unknown chemical reactions, and consequently design optimum synthetic routes to desired molecules. A wide variety of AI approaches will be illustrated including expert systems, statistical methods, mechanism based and Machine Learning. The meeting will also consider: Data sourcing, sharing, and quality. Automated experimentation to generate reaction knowledge. Theoretical calculations to enrich or replace experimental data. The meeting will include talks to introduce the breadth of the area to all participants. Discussion sessions and opportunities to develop collaborations will be a key aspect of the meeting.