Tutorial/log from model training

rdk / p2rank

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

https://rdk.github.io/p2rank/

MIT License

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Tutorial/log from model training #12

Closed skodapetr closed 3 years ago

skodapetr commented 4 years ago

In order to utilize p2rank to it's fullest potential t hyper-parameter training is required. Would it be possible to make available a tutorial/log that was used to train published models? It may also include notes on evaluation etc .. ie. how to decide how good the parameters are.

Such a document can be used as a starting point for other learning and applications.

rdk commented 3 years ago

Automatic hyper parameter optimization wasn't fully implemented when the models were published.

Nevertheless, there are some continually updated tutorials on training and optimization here: https://github.com/rdk/p2rank/tree/develop/misc/tutorials