1. Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States
2. Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02139, United States
3. BASF SE, Ludwigshafen 67063, Germany
4. Amgen Inc., Cambridge, Massachusetts 02141, United States
5. Novartis Institutes for BioMedical Research, Cambridge, Massachusetts 02139, United States