Parsa/Buchwald-Hartwig-Yield-prediction

Buchwald-Hartwig-Yield-prediction is a finetuned model based on 'DeepChem/ChemBERTa-77M-MLM' for yield prediction. For training and testing the model, 'https://tdcommons.ai/singlepredtasks/yields' data was used with 70/30 random splitting for the train and test dataset. the R2 score is equal to 97.2879% and val_loss is equal to 0.0020. for using it, your input should look like the following: 'reactant smiles''>>''product' with no spaces. For using it, do not use the Hosted inference API. instead, download it yourself or use the colab link below.


Github repo: https://github.com/mephisto121/Buchwald-Hartwig-Yield-prediction