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
Publications
Date
Featured collections
Popular topics
3 results for Markus Reiher
Hardware efficient quantum algorithms for vibrational structure calculations
- Pauline J. Ollitrault
- Alberto Baiardi
- et al.
- 2020
- Chemical Science
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow
- Francesco Bosia
- Peikun Zheng
- et al.
- 2023
- Journal of Chemical Physics