1. Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States
2. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States
3. Aix-Marseille University, CEA, CNRS, Institute of Biosciences and Biotechnologies, BIAM Cadarache, 13108 Saint-Paul-lez-Durance, France
4. Department of Chemistry, University of Texas at Austin, Austin, Texas 78712, United States
5. Institute for Foundations of Machine Learning, University of Texas at Austin, Austin, Texas 78712, United States
6. Department of Molecular Bioscience, University of Texas at Austin, Austin, Texas 78712, United States
7. Novartis Pharm. AG, Basel 4002, Switzerland