1. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA
2. Vector Institute for Artificial Intelligence, Toronto, Ontario M5S 1M1, Canada
3. Department of Computer Science, University of Toronto, Toronto, Ontario M5S 3H6, Canada
4. Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6, Canada
5. Atinary Technologies Sàrl, 1006 Lausanne, VD, Switzerland
6. Lebovic Fellow, Canadian Institute for Advanced Research, Toronto, Ontario M5G 1Z8, Canada