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Improving Moleculenet's metrics #12

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rbharath opened this issue Jun 26, 2020 · 0 comments

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rbharath commented Jun 26, 2020

MoleculeNet has some limitations in its original choice of metrics. Here are a couple issues:

Currently MoleculeNet only tests RMS for its regression tasks. For some tasks, RMS isn't a good measure, and something like R^2 would be more suited for some tasks. (H/T @PatWalters for bringing this up).
For a number of tasks involving molecular classification, auPRC is a better metric than ROC-AUC. Having auPRC added to the classification sections would be very useful.

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