Comparing Classification Models - You’re Probably Doing It Wrong
Practical Cheminformatics,
In my last post, I discussed benchmark datasets for machine learning (ML) in drug discovery and several flaws in widely used…
Some Thoughts on Comparing Classification Models
Practical Cheminformatics,
Some Thoughts on Evaluating Predictive Models
Practical Cheminformatics,
I'd like to use this post to provide a few suggestions for those writing papers that report the performance of predictive models.
Which method is more accurate? or Errors have error bars
Proteins and Wave Functions,
2017.01.10 update: this blogpost is now available as a citeable preprint2016.12.15 update: I have written a program that…
Prediction of amine pKa values of drug-like molecules using semiempirical QM methods - take 2
Proteins and Wave Functions,
I screwed up some of the calculations describes in this post so I am starting fresh.In an earlier study we showed that pKa…