Our recent paper "Exposing the Limitations of Molecular Machine Learning with Activity Cliffs" is now online!
doi.org/10.1021/acs.jc…
@korney34 @fra_grisoni @molecularML #AI #ML #drugdiscovery #Chemistry
By going to the limits of molecular property prediction ... 👇
doi.org/10.1021/acs.jc…
@korney34 @fra_grisoni @molecularML #AI #ML #drugdiscovery #Chemistry
By going to the limits of molecular property prediction ... 👇
with activity cliffs -- molecules that have highly similar structures, but large differences in bioactivity -- we see that deep learning still lacks behind of traditional machine learning for bioactivity prediction.
We showed that evaluating your models performance activity cliffs is crucial for prospective applications, especially in low data scenarios. To do this we developed a cool tool called MoleculeACE github.com/molML/Molecule…
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