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2026.01.07 Cole Lab Check-In (Aus) Meeting Notes

2026.01.07 Cole Lab Check-In (Aus) Meeting Notes

Participants

  • @Finlay Clark

  • @Daniel Cole

  • @Lily Wang

  • Joao Moarado

  • Niels Maeder

Slides

Discussion topics

Item

Presenter

Notes

Item

Presenter

Notes

  • Bespokefit-smee updates

FC

LW: MSM implementation?

  • FC: Similar to QubeKit, previous implementation was incorrect

FC: Would be great to get PRs merged into SMEE/ Descent so can release bespokefit-smee conda package

  • LW: Let us know if needed urgently and we can prioritise

Tagged SMARTS matching

 

NM has suggestion to improve tagged SMARTS matching and example of failure case of new algorithm – will share example notebook.