2024-04-16 BW/LW Check-in

Parameter molecules

• Molecules generated – submitting to qca-dataset-submission asap

• LW: next steps – splitting out torsions next step for 2.3

• Additional dataset – a day or so

  • Create molecules instead of curating

• Optimization dataset

  • Very close to being done

  • Close to submission

• Dataset curation code

  • In Rust

• Fragment database

  • Lower priority – longer term project

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