2026.02.11 Cole Lab Check-In Meeting Notes

Bespoke fitting benchmarking and improvements on low energy conformers

FC

• AA: Using Egret-1 and AceFF-2.0

  • Just using Egret-1 for baseline conformer energies, as more accurate but slow

• DC: Could look at frozen torsion comparisons for the industry benchmark

• CC: Normally look at backbones + side chains for 1 mers, so these results unfamiliar but make sense