Hi Michal,
I think if you can provide several examples of structures having
identical bitstrings this will help a lot to better understand the issue.
Pavel.
On 10/10/18 14:15, Michal Krompiec wrote:
Hi Thomas,
Radius 2, 2048 bits, 5200 data points.
On Wed, 10 Oct 2018 at 13:13, Thomas Evangelidis <teva...@gmail.com
<mailto: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 <mailto: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
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======================================================================
Dr Thomas Evangelidis
Research Scientist
IOCB - Institute of Organic Chemistry and Biochemistry of the
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<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 <mailto:teva...@gmail.com>
website: https://sites.google.com/site/thomasevangelidishomepage/
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