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automated reaction mechanism exploration

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2 results in Keywords: automated reaction mechanism exploration

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

559

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1

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Theoretical and Computational Chemistry

Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application

Jan Patrick Unsleber

Version 2 posted 19 April 2023

497

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