NCCR Catalysis
Published October 19, 2023 | Version v1
Dataset Open

Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes

Creators

  • 1. ROR icon IBM Research - Zurich
  • 2. ROR icon École Polytechnique Fédérale de Lausanne
  • 3. Atinary Technologies

Description

Yield and Conversion measurements for iodoalkylation reaction of four different terminal alkynes. The reaction conditions as well as the equivalent of the reactants and reagents for each of the three optimizers are listed in the corresponding JSON file. 

Files

falcon_db.json

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Additional details

Related works

Is published in
Publication: 10.1039/D3SC05607D (DOI)

Funding

Swiss National Science Foundation
NCCR Catalysis (phase I) 180544