Active Learning Ligand Selection
All data and illustrations can be found in the workplace folder. Specifically,
- workplace/Correlation: Correlation analyses based on the last active learning iteration;
- workplace/Counterfactual: Raw data for counterfactual pair analysis;
- workplace/example: Example scripts for loading raw experimental data;
- workplace/MolecularInventory: Raw data and scripts for building the ligand pool;
- workplace/OneLigand: Active learning data and scripts for all iterations;
- workplace/Sampler: Example sampling scripts;
- workplace/SeedOBO: One-by-one active learning for the seed dataset;
Python modules used for active learning and suggestion are located in the lsal folder.