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From: CCP4 bulletin board on behalf of Tristan Croll
Sent: Tuesday, October 20, 2020 7:11 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] AW: [ccp4bb] over-fitting? over-refine
___
From: CCP4 bulletin board on behalf of Barone, Matthias
Sent: 20 October 2020 12:59
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] AW: [ccp4bb] over-fitting? over-refinement?
Eleanor rises a very important practical point here..."sidechains at the
solvent inter
lf of Eleanor Dodson
<176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk>
Sent: Tuesday, October 20, 2020 12:40:19 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] AW: [ccp4bb] over-fitting? over-refinement?
It is always hard to know when to stop tweaking a model.. We know from high
resolution studies t
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
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' perspectiv
There was a comment on the bb from Ian Tickle last year which explains it very
well, I think:
" " " Rfree is not unbiased: as a measure of the agreement it is biased upwards
by overfitting (otherwise how could it be used to detect overfitting?), by
failing to fit with the uncorrelated errors in
ging the weights on
the restraints. And you check the accuracy by looking at the deviation of R and
R-free.
HTH,
Robbie
> -Original Message-
> From: CCP4 bulletin board On Behalf Of Ethan A
> Merritt
> Sent: Tuesday, October 20, 2020 06:04
> To: CCP4BB@JISCMAIL.AC.UK
>
Hi Sam,
> 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
On Monday, 19 October 2020 20:27:04 PDT Sam Tang wrote:
> 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 ou
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
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