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MolecularAI / QSARtuna

QSARtuna: QSAR model building with the optuna framework
https://molecularai.github.io/QSARtuna/
Apache License 2.0
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Is it possible to add other ML algorithms? #25

Closed Henrik51 closed 1 month ago

Henrik51 commented 3 months ago

Hello,

thanks for the great package! I am wondering if and how it is possible to add other ML algorithms?

Thanks a lot in advance!

lewismervin1 commented 3 months ago

Hi @Henrik51. Thanks for the interest in QSARtuna. I have updated the README as part of 3.1.2 to include instructions to add ML algorithms: https://github.com/MolecularAI/QSARtuna/blob/master/README.md#adding-machine-learning-algorithms-to-qsartuna.

Please have a look and see if it enables you to add another ML algorithm?

lewismervin1 commented 2 months ago

Hi @Henrik51, were you able to add the machine learning algorithm that you wanted? I was wondering which ML algorithm are you trying to implement? It may help to improve QSARtuna if it was added?

Henrik51 commented 2 months ago

Hi @lewismervin1,

Thank you a lot for adding the part to the README. It is very clearly explained. I have not had the chance to try it out yet. I will let you know when I have. I want to add Mordred descriptors and Gaussian Process Regressor.

lewismervin1 commented 1 month ago

Hi @Henrik51, I added CustomRegressionModel and CustromClassifiationModel to the algorithms which allow to convert existing .pkl files or to just use fitted/unfitted algorithms at optimisation or build time - with an option to [re]-fit algorithms during the process (or not).

Let me know if this helps/ you need more details or if you have any suggestions for this functionality.