/tools/ReinventCommunity

ReinventCommunity

MolecularAI/ReinventCommunity

174 stars58 forksJupyter NotebookAdded February 4, 2026
summary

The ReinventCommunity repository provides a collection of Jupyter notebook tutorials for using REINVENT 3.2, focusing on molecular design through reinforcement learning and QSAR modeling. It includes examples of data preparation, model building, and various reinforcement learning scenarios to generate and optimize novel compounds.

topics

cheminformaticsneural-networksastrazenecareinforcement-learningdenovo-designtransfer-learningjupyter-notebook

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