Hi Thomas, Radius 2, 2048 bits, 5200 data points. On Wed, 10 Oct 2018 at 13:13, Thomas Evangelidis <teva...@gmail.com> wrote:
> 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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