PB + SB – Would be cool. We could clarify that this would be a precursor to using ANI or another ML method.
JH – Runtime for XTB should be just a few minutes, but fitting could take 10-15 minutes for QCA molecule. So let’s start the session by having people open the notebook and execute all.
Slides
JH will share google slides, JW+PB+SB will review and comment
(General) – Add slide saying “We actually used this to fit Sage. Wow!”
JH – Value in putting this on binder as well?
JW – I think it’s better to get things running locally if possible – It shows to the audience that it’s a bit more stability/deployability
Workshop schedule
10 min: Notebook setup and start running
20 min: Talk
30 min: Notebook walkthrough
Up to 30 mins: followup, futzing around, and Q&A
JW will run Zoom call, manage recording, moderate waiting room
JW + KCJ will manage communication, invites, and file distribution.