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CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space

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Contributors:
  2. Rachel Nicholls
  4. Moritz Heckmann
  5. Michael Pühringer
  6. Thomas Wolf
  7. Maximilian Lübbesmeyer
  8. Julian Heinrich
  9. Julius Hillenbrand
  10. Giulio Volpin

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"

License: BSD 3-Clause "New"/"Revised" License

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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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