2024-06-18 BW/LW Check-in

Participants

Item	Presenter	Notes

Item	Presenter	Notes
General updates and discussion on projects		Torsion splitting in 2.2 TD dataset on QCA-Dataset-Submission Working on optimization dataset now Will split into training and testing datasets and put on QCADS Fragment dataset curation code Split out into own repo, making it proper full package is lower priority though Still do a demo of API? FF fitting meeting next week Infrastructure work Going well, QCSubmit work Want to move towards BW owning qcsubmit 2024-06-17 Westbrook/Wagner Check-in meeting notes AMI has been working on Ab Initio targets and we wanted to run a sense check by using smee to fit to the same data and benchmark performance Need to convert FB to smee LW will send targets to BW We should probably have a benchmark measuring torsion quality Next week’s check in time? LW is in Eastern time 6 pm Eastern Dataset similarity tool Related to torsion quality tool + NAGL evaluation tool Force field quality tool