2020-12-04 Chemical Perception meeting notes

Date

Dec 4, 2020

Participants

  • @Tobias Huefner

  • Mike Gilson

  • Trevor Gokey

  • Caitlin Bannan

  • Pavan Kumar Behara

  • David Mobley

  • Jessica Maat

Goals

  •  

Discussion topics

Time

Item

Presenter

Notes

Time

Item

Presenter

Notes

 

 

 

30 min



Trevor Gokey

 

Parameter splitting progress and follow up from last meeting

  • Recap of bit representation strategy for representing force field parameters

  • slide 1: parameter splitting on real FF example

    • start with simple FF (1 parameter?)

  • slide 2: first example, turning off the hydrogen bit

    • started with the one that had biggest contribution to gradient

    • high regularization penalty

    • doubts that it is realistic that CC and CO bonds are identical (colored orange)

    • further splits split off different chemistry

    • suggestion to parallelize a bit to speed up process

    • general process is to run FB, split and run FB again

  • slide 3:

    • unclear how gradient magnitude is affected by splitting

    • regularization: L2 reg from FB

    • L2 reg may not be in the obj and its grad, so that might explain strange behaviour of gradient along splitting

Action items

Decisions