Fig. 3
From: Reinvent 4: Modern AI–driven generative molecule design
Information flow in REINVENT 4 for all run modes (green boxes) depicted in the left row. Also shown are the supported generators and the scoring subsystem. A input configuration file in TOML or JSON format controls all aspects of the software. The configuration file may contain “seed” SMILES for the Lib/Linkinvent and Mol2Mol2 generators. Input SMILES strings are needed for staged learning, TL and scoring. NLL is the negative log–likelihood as defined in Eqs. 3 and 4