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name | Chemical Perception Meeting 2023-1-23.pptx |
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Building a micromolecule FF from scratch | Trevor Gokey | TG will upload recording to Recording: https://drive.google.com/drivefile/ud/0/folders/1rXTSR6EdjYPIm-64eWUlxrJtCipZYTcY, share with anyone with the link, post link here1jdfAMQRV-MTaJaQvUYEAADALlWdGGXMt/view?usp=share_link (slide 7) – PB – Same periodocity for sage and new FF? (slide 8 ) – TH – You’re using chemical space regularization, right? I see you’re usign “chemical objective”, which penalizes complexity of types, right? TG – Right. The biggest contributor is te number of parametesrs, and also the complexity of the SMIRKS. TH - So here where we see the chem obj jump to 16, is this due to the increase in the number of active periodicities? TG – You may be on to something. But IIRC this particular case doesn’t correlate with the addition of periodicities. But relatedly: I count each periodicity as two params: for the period and phase - So they are heavily weighted in chemical objective.
(slide 9) PB – whihc energy cutoff did you use? (slide 9) TH – Did you turn off attenuation completely? (slide 12) TH – I kinda agree with your assessment… (see recording around 33 mins for full discussion) (stopped taking notes around 35 mins, see recording)
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