Participants
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Discussion
(missed taking notes on some discussion)
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SB: Another thing we talked about in the last meeting about averaging out the wbo either with ELF10 or by using a diverse set of conformers. Current way of using the openff-tk provided values would calculate only for a single conformer and I think the error would be around 0.1 with the averaged out wbo so it may not affect the trends much but still would be nice to have it. I have a code snippet that I can pass on to JM to get this conformer averaged wbo.
Action Items
- Pavan Behara will try out a couple of simple fits with very few interpolated parameters that are expected to do well viz., replacing t43,44,45 with one single interpolated parameter, and other such instances.
- Pavan Behara will analyze the larger ddE molecules and checkout overrepresentation of torsion parameters that contribute to large errors.
- Jessica Maat (Deactivated) will propose chemical series to generate more deliberate datasets such as Chaya’s substituted phenyl.
- Jessica Maat (Deactivated) will expand current analysis to datasets other than 1.2.0 training and substituted phenyl to get a better trend.
- Jessica Maat (Deactivated) will touch base with Josh Horton to apply bespoke fitting to few molecules of interest from our current datasets to fit force constants.
- Jessica Maat (Deactivated) Reaching out to Chris Bayly & Chaya Stern about their thoughts on other chemical series that may be relevant to wbo interpolation