, and made minor corrections to the manuscript after changing affiliation to Brookhaven National Laboratory (Contract No. DE-SC0012704). The development of ChemML is supported by the National Science Foundation (NSF) CAREER program (grant No. OAC-1751161), and the New York State Center of Excellence in Materials Informatics (grants No. CMI-1140384 and CMI-1148092). MH gratefully acknowledges support by Phase-I and Phase-II Software Fellowships (grant No. ACI-1547580-479590) of the NSF Molecular Sciences Software Institute (grant No. ACI-1547580) at Virginia Tech \cite{Krylov2018,Wilkins_Diehr_2018}.  This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.