Rupp, M.; Institute of Pharmaceutical Sciences, ETH Zurich, 8093 Zürich, Switzerland
Müller, K.-R.; Machine Learning Group, Technical University of Berlin, Franklinstr 28/29, 10587 Berlin, Germany, Department of Brain and Cognitive Engineering, Korea University, Anam-dong, Seongbuk-gu, Seoul 136-713, South Korea
Von Lilienfeld, O. A.; Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439, United States