NCCR Catalysis
Published June 17, 2026 | Version v1
Software Open

Code for "Synthesis-constrained molecular design with direct optimization of reaction conditions"

Authors/Creators

  • 1. ROR icon École Polytechnique Fédérale de Lausanne

Contributors

Researcher:

  • 1. ROR icon École Polytechnique Fédérale de Lausanne
  • 2. DeepMirror

Description

Code and data for "Synthesis-constrained molecular design with direct optimization of reaction conditions" (currently under review). The repository is available at https://github.com/schwallergroup/saturn (git hash: 4a3e10b).

Files

saturn-master_conditions.zip

Files (123.4 MB)

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md5:775b5e1a7993764c789d2535610e23c4
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Additional details

Funding

Swiss National Science Foundation
NCCR Catalysis (phase II) 225147
European Commission
EPFLglobaLeaders - A new PhD training for the next generation of sustainable science leaders 945363

Dates

Created
2026-06-17

Software

Repository URL
https://github.com/schwallergroup/saturn
Programming language
Python