kjappelbaum / oximachinerunner

An easy API for using oximachine.
MIT License
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weight the different predictions in the ensemble #69

Open kjappelbaum opened 2 years ago

kjappelbaum commented 2 years ago

here https://www.ccdc.cam.ac.uk/structures/search?pid=ccdc:2049910&issn=0002-7863&id=doi:10.1021/jacs.1c10254&sid=ACS the predictions are not good

the XGBoost is, as in most of the cases, quite good. We should give it more weight than the others