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Exercises

This directory contains 5 workflows.

Icon00_​Setup workflow 

00_Setup workflow. This workflow simply serves to make sure you have all required extensions installed. It contains nodes from all extensions used in this […]

Icon01_​Data Access and Transformation 

01_Data Access and Transformation. This workflow fetches data from a database and does some preprocessing so that the data can be used for machine learning […]

Icon02_​Hyperparameter Optimization 

This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the choice of features […]

Icon03_​Multiobjective Optimization 

03_Multiobjective Optimization. This workflow demonstrates how to combine the prediction outcomes from several computational models (activity, clearance, […]

Icon04_​Matched Molecular Pairs 

04_Matched Molecular Pairs. This workflow demonstrates Matched Molecular Pairs (MMP) analysis. After the data is read in, we filter out the fingerprint […]