truejulosdu13/NiCOlit
Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
This project helps synthetic chemists predict the yield of Nickel-catalyzed C–O coupling reactions. By inputting details about reactants and catalysts, it outputs an estimated reaction yield. This tool is designed for research chemists in organic synthesis or medicinal chemistry looking to optimize reaction conditions and accelerate drug discovery or material development.
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Use this if you are a synthetic chemist working with nickel-catalyzed C-O coupling reactions and want to predict reaction outcomes to prioritize experiments.
Not ideal if you are working with reaction types other than Nickel-catalyzed C-O couplings or require predictions for completely novel chemical spaces outside the scope of the training data.
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Jupyter Notebook
License
MIT
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Last pushed
Sep 13, 2022
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