What's your bitvector length and radius? How many training samples do you have?
On Wed, 10 Oct 2018 at 13:51, Michal Krompiec <michal.kromp...@gmail.com> wrote: > Hi all, > I have a slightly off-topic question. I'm trying to train a neural network > on a dataset of small molecules and their melting points. I did get a > not-so-bad accuracy with Morgan fingerprints, but I've realised that > regardless of FP radius and bitvector length, several dozen molecules have > the same fingerprints but wildly different melting points. I am pretty sure > this is a "solved problem" so I don't want to reinvent the wheel. What is > the recommended/usual way of dealing with this? > Thanks, > Michal > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > -- ====================================================================== Dr Thomas Evangelidis Research Scientist IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en> Prague, Czech Republic & CEITEC - Central European Institute of Technology <https://www.ceitec.eu/> Brno, Czech Republic email: teva...@gmail.com website: https://sites.google.com/site/thomasevangelidishomepage/
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