Saturday, 27 February 2016

quantum chemistry - What are datasets containing molecules with more than 38 heavy atoms?


I have been testing a machine learning approach for molecular energy prediction. The current dataset that I have is QM9, which is consist of molecules with up to 9 heavy atoms.


I was wondering if anyone knows of available datasets that contain molecules with large numbers of heavy atoms. I will be testing ZINC, which has up to 38 atoms. Anyone knows of a larger dataset available?



Answer



The ISOL24 database (http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/ISOL24.html) contains molecules with up to 81 atoms!



The other answer says that there's a database called "OE" with molecules that have up to 174 atoms, but it is "not yet publicly available".


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