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CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space
- Christina Humer
- Rachel Nicholls
- Henry Heberle
- Moritz Heckmann
- Michael Pühringer
- Thomas Wolf
- Maximilian Lübbesmeyer
- Julian Heinrich
- Julius Hillenbrand
- Giulio Volpin
- Marc Streit
Date created: 2023-12-20 10:40 AM | Last Updated: 2023-12-22 07:57 AM
Identifier: DOI 10.17605/OSF.IO/VDA72
Category: Project
Description: Datsets and creation scripts used for the case studies of the paper "CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space"
CIME4R publication: submitted to the Journal of Cheminformatics
CIME4R preprint: https://doi.org/10.26434/chemrxiv-2023-218lq
CIME4R's source-code repository: https://github.com/jku-vds-lab/reaction-cime
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