I agree with Christian. I have been using fraction of trees voting for the prediction as an indicator of model confidence (and thus some kind of measure of applicability domain) for many years.
This is, by the way, how the confidence values produced by the rdkit's models are calculated -greg On Mar 19, 2013, at 2:44 PM, Christian Kramer <[email protected]> wrote: > Hi Paul, > > I haven't tested it with the scikit-learn libraries yet, but from my > experience the fraction of trees predicting a specific class is a good > indicator for how much you can trust the predictions. in scikit-learn this > should be available via the predict_proba(X) function as described here: > > http://scikit-learn.org/dev/modules/generated/sklearn.ensemble.RandomForestClassifier.html > > Cheers, > Christian > > > Am 19.03.2013 um 14:23 schrieb [email protected]: > >> Dear RDKitters, >> >> anyone worked with RDKit (data processing & descriptor calculation) & >> scikit-learn (train Random Forests) and could share some experiences with >> setting up a domain of application? >> >> Cheers & Thanks so far, >> Paul >> >> >> This message and any attachment are confidential and may be privileged or >> otherwise protected from disclosure. If you are not the intended recipient, >> you must not copy this message or attachment or disclose the contents to any >> other person. If you have received this transmission in error, please notify >> the sender immediately and delete the message and any attachment from your >> system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not >> accept liability for any omissions or errors in this message which may arise >> as a result of E-Mail-transmission or for damages resulting from any >> unauthorized changes of the content of this message and any attachment >> thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not >> guarantee that this message is free of viruses and does not accept liability >> for any damages caused by any virus transmitted therewith. >> >> Click http://www.merckgroup.com/disclaimer to access the German, French, >> Spanish and Portuguese versions of this disclaimer. >> >> ------------------------------------------------------------------------------ >> Everyone hates slow websites. So do we. >> Make your web apps faster with AppDynamics >> Download AppDynamics Lite for free today: >> http://p.sf.net/sfu/appdyn_d2d_mar >> _______________________________________________ >> Rdkit-discuss mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > > ------------------------------------------------------------------------------ > Everyone hates slow websites. So do we. > Make your web apps faster with AppDynamics > Download AppDynamics Lite for free today: > http://p.sf.net/sfu/appdyn_d2d_mar > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_mar _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
