Exercises
This directory contains 5 workflows.
00_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 […]
01_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 […]
02_Hyperparameter Optimization
This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the choice of features […]
03_Multiobjective Optimization
03_Multiobjective Optimization. This workflow demonstrates how to combine the prediction outcomes from several computational models (activity, clearance, […]
04_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 […]