how to reproduce the pre-trained scoring functions

wengong-jin / multiobj-rationale

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

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how to reproduce the pre-trained scoring functions #9

Open bhomass opened 3 years ago

bhomass commented 3 years ago

Hi super work! Congratulations for establishing a new state of the art.

You checked in pre-trained scoring functions like data/jnk3/jnk3.pkl. It looks like they are RandomForestClassifiers, even though figure 2 show them as FFNN. Can you give some insight why RF instead of NN classifier?

Thanks

bhomass commented 3 years ago

I think I found my answer David Rogers and Mathew Hahn. Extended-connectivity fingerprints. Journal of Chemical Infor- mation and Modeling, 50(5):742–754, 2010