1. School of Informatics, University of Edinburgh, Edinburgh, EH8 9AB, U.K.
2. EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh, EH9 3FJ, U.K.
3. Exscientia, Schrödinger Building, Oxford, OX4 4GE, U.K.
4. School of Biological Sciences, University of Edinburgh, Edinburgh, EH9 3FF, U.K.