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Determine how to expand upon and integrate the work of MS and MKG on reducing the number of VdW LJ types in the force field.
Notes
SB: What kind of uncertainties are you getting on your properties / objective functions? Significantly different?
MS: Repeated each optimization 3 times, objective function came out similar each time
MKG: Will share the draft manuscript and SI which contains more details.
SB: Are the inputs / outputs available for the study?
MS: Will share these.
Action items
Decisions
- We will start a confluence page to spec out a study which will explore co-optimizing both the VdW parameters and ‘charges’ (BCCs, templates, charges directly) against a limitied training set of compounds / properties.