2025-06-25 Cole Lab Check-In (Aus) Meeting Notes

Latest SMEE-SPICE and Bespokefit-SMEE Results (slides above)

Finlay

• (Slide 19): See Cresset discussion of similar problematic torsions.

SMEE Fits to more Standard OFF Training Set

Lily

• LW: Inital fit to slightly expanded dataset similar to standard OFF training dataset shows poor performance. How does size compare to SPICE?

  • FC: Order of magnitude larger for SPICE2 ~ 25000 molecules with 5 conformers each