A practice that was very popular before the Rfree came around was to fit a water molecule in every noise peak. One would get spectacular low Rfactors this way, but I cannot imagine that anyone would believe that this would be fitting and not over-fitting.
Best, Herman Von: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> Im Auftrag von Sam Tang Gesendet: Dienstag, 20. Oktober 2020 05:27 An: CCP4BB@JISCMAIL.AC.UK Betreff: [ccp4bb] over-fitting? over-refinement? Hi, the question may be a bit weird, but how do you define 'over-fitting' in the context of structure refinement? From users' perspective the practical aspect is to 'fit' the model into the density. So there comes this question from our juniors: fit is fit, how is a model over-fit? BRS Sam ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1<https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fcgi-bin%2FWA-JISC.exe%3FSUBED1%3DCCP4BB%26A%3D1&data=04%7C01%7CHerman.Schreuder%40SANOFI.COM%7Cfca18f01417745b3655008d874a81d74%7Caca3c8d6aa714e1aa10e03572fc58c0b%7C0%7C0%7C637387612965782189%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=s1FpY1ufI7De3N6J2%2FivUy4zehp%2BcGl1gGjHeNrzUeA%3D&reserved=0> ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
