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PaperUltra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with SparrowFrancesco Bosia, Peikun Zheng, et al.Journal of Chemical Physics
PaperQuantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planningAlessandra Toniato, Jan P. Unsleber, et al.Digital Discovery
