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MolecularAI / Reinvent

Apache License 2.0
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Could you please add more types of predictive property components? #16

Closed JinChengneng closed 3 years ago

JinChengneng commented 4 years ago

Hi, I've found that the predictive property components of scoring are restricted to scikit-learn models only. However, there are different types of implemented predictive models in practice, such as PyTorch. I wonder whether it's possible to add more supported types of predictive models such as PyTroch to Reinvent.

CMargreitter commented 4 years ago

Hej again, at the moment we don't have plans to support different interfaces. However, in the case of PyTorch, you might be able to 'wrap' it into the right scikit-learn-type of interface with skorch.

JinChengneng commented 4 years ago

Got it, I will look into skorch. Thanks a lot. Just a kindly advice that maybe you can add this feature into the to-do list since lots of QSAR models are not built with scikit-learn.