Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
- Alessandra Toniato
- Jan P. Unsleber
- et al.
- 2023
- Digital Discovery
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Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow
- Francesco Bosia
- Peikun Zheng
- et al.
- 2023
- Journal of Chemical Physics