Participants
...
Discussion
PB: I did another fit starting from fit4 and removing the TIG1a, 1b, which are filtering the in-ring torsions, and making TIG0 an interpolated parameter instead of a general torsion parameter. The objective function values are here. Each fit (fits 4 and 7) is the better performing one on its training set so this is not a good value to compare, I am running benchmarks on a small set for these fits now.
...
PB: Okay, I will update it.
JM: I am working on carefully designed datasets that will help with interpolated torsion parameter definition, added few more functional groups after suggestions from ff-release call.
...