← all repositories

MolecularAI/REINVENT4

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

781 stars Python Domain Apps
REINVENT4
Velocity · 7d
+0.8
★ / day
Trend
steady
star history

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.

heatdrop uses Google Analytics to see which pages get read — nothing else. Your call. How we handle data.