Release 4.4

New in REINVENT 4.4

For details see CHANGELOG.md.

• Transformer based Libinvent
• Prior registry to load internal priors more easily
• Strict validation of input configuration to ensure consistency
• Better JSON configuration file writing
• Metadata writing for all created RL and TL models
• Import functionality for scoring runmode
• Stages in staged learning can have their own diversity filters
• More memory efficient transformer models to handle larger numbers of input SMILES
• Additional (fragment) SMILES written to staged learning CSV
• TanimotoDistance renamed to TanimotoSimilarity
• Support for ChemProp multitask models: requires param.target_column
• Allow dot SMILES fragment separator for Lib/Linkinvent input
• Optional [scheduler] section for TL
• Example support script for RAScore
• A more complete RL/TL demo notebook
• Experimental data pipeline to preprocess SMILES for prior creation
• Various code improvements and fixes