MolecularAI/REINVENT4
REINVENT4 is a molecular design tool that uses reinforcement learning to generate and optimize small molecules.

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The tool performs de novo design, scaffold hopping, R-group replacement, linker design, and molecule optimization using a Reinforcement Learning algorithm. Users define property profiles as multi-component scoring functions to guide molecule generation. Transfer Learning can pre-train models to bias generation toward specific molecular sets. The system supports GPU acceleration via PyTorch for training and inference.