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data-driven retrosynthesis planning

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Theoretical and Computational Chemistry

Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning

Alessandra Toniato, Jan Unsleber, Alain Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher

Version 1 posted 01 November 2022

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