2024-02-01 Meeting notes

 Date

Nov 8, 2023

 Participants

  • @Lily Wang

  • @Marcus Wieder

 Goals

  •  

 Discussion topics

Item

Notes

Item

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

      •  

 

 

 

 

 Action items

 Decisions