The quantum chemical search for novel materials and the issue of data processing: The InfoMol project. - Hans Peter Lüthi; Stefan N. Heinen; Gisbert Schneider; Andreas Glöss; Martin P. Brändle; Rollin A. King; Edward Pyzer-Knapp; Fahhad H. Alharbi; Sabre Kais (J. Comput. Sci., 2016)

Machine learning the computational cost of quantum chemistry. - Stefan N. Heinen; Max Schwilk; Guido Falk von Rudorff; O. Anatole von Lilienfeld (Mach. Learn. Sci. Technol., 2020)

Thousands of reactants and transition states for competing E2 and S$_ mathrm{N}$2 reactions. - Guido Falk von Rudorff; Stefan N. Heinen; Marco Bragato; O. Anatole von Lilienfeld (Mach. Learn. Sci. Technol., 2020)