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Item | Presenter | Notes |
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Sage 2.2 benchmarks | LM | Slide “Algorithm differences” Slide “Whole dataset, problem molecules removed” with Log10 RMSD plots Slide Log10 TFD Slide “3-membered rings” with Bonds and Angles Slide “Sulfamides” with Log10 RMSD and Log10 TFD BS - These plots are bimodal. It would be interesting to know what separates molecules in each peak. LM - Haven’t looked at this in detail, but my guess is that the change from Sage 2.0 involved tightening the prior so that it stays close to the MSM value. This might cause good behavior for some conformers but not others.
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