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MolecularAI / Reinvent

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What's the version of ChEMBL dataset for training the prior generative model? #51

Closed xuelianl closed 1 year ago

xuelianl commented 1 year ago

Hello, I would like to know what's the version of ChEMBL dataset used for training the prior generative model? Thanks, xuelianl

halx commented 1 year ago

Hi xuelianl,

many thanks for your interest in REINVENT.

I can refer you to the relevant literature: LibINVENT used ChEMBL27, see https://doi.org/10.1021/acs.jcim.1c00469 Link-INVENT used ChEMBL27, see https://doi.org/10.1039/D2DD00115B The original REINVENT paper cites the ChEMBL paper from 2017, see https://doi.org/10.1186/s13321-019-0393-0

Many thanks, Hannes.