2024-02-01 Meeting notes

Clockify

• Switching over to Clockify

Updates on projects

• 3 packages:

  • One implementing neural net potentials

    • Are in the process of training neural net potentials with particular training sets – worked out that SPICE doesn’t work well with some potentials, now working out which data points to add to SPICE to improve. May also be architecture issue

      • In SPICE 1.0, conformers seeded, + short MD simulations, and SP calculations done directly (no re-optimization)

      • Investigating whether re-optimization fixes SPICE 1.0 issues

      • Working towards defined quality criteria

  • Chiron – MCMC

    • being able to optimize every parameter in FE calcs

  • Working on infra to deploy trained models

    • Would like to collaborate with Exscientia and have a common infra

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