2025-05-14 Cole Lab Check-In Meeting Notes

SPICE2/SMEE Fits Update

FC

• DC: What is problematic angle?

  • FC: Haven’t checked

  • PB: May be P

• JW: Could run the industry benchmarks by submitting to the yammbs dataset submission repo - only costs $1.50 and then would have a record of the xml etc.

• JH: Similar performance on benchmarking may be an artefact of testing - minimising all to equilibrium structures.

• DC: Might be worth having some MD stability testing in benchmarking stage.

  • JH: Try canary test molecules.

  • JH: Have had issues in past with large torsion force constants causing unstable MD

ESPALOMA/Sage Parameter Comparison

FC

• JH: Does espaloma show the same trends with respect to OFF2.2.0 as the SPICE2 fits

  • FC: I should check this
    
    

General Comments

• JH: Might be interesting to check whether the same trend (loss plateaus but parameters keep changing) is observed for the BespokeFit2 work

  • FC: Will check