• File anti-HBV-S_ALL_feature_filter is the essential oil feature file for both the essential oil anti-HBsAg activity prediction model and the essential oil cytotoxicity prediction model. It contains data on 274 essential oils from the model training set, along with their HBsAg inhibition activity and cytotoxicity values.

• File pred_oil_feature is the essential oil feature file used for predictions.

• File anti-HBsAg_classification_model is the code file for the essential oil anti-HBsAg activity binary classification prediction model. The model file is saved as sAg_clf_SVM.pkl.z .

• File anti-HBsAg_regression_model is the code file for the essential oil anti-HBsAg activity regression prediction model. The model file is saved as sAg_reg_SVR_seed96.pkl.z .

• File cytotoxicity_classification_model is the code file for the essential oil cytotoxicity binary classification prediction model, with the model file saved as CT_clf_SVM.pkl.z .

• File cytotoxicity_regression_model is the code file for the essential oil cytotoxicity regression prediction model, with the model file saved as CT_reg_SVR_seed33.pkl.z .

• Summary: Using these files, one can reproduce the essential oil anti-HBV activity prediction models constructed in the article "The Landscape of Anti-HBV Activity in Essential Oils: A Machine Learning-Based Virtual Screening Framework and Anti-HBV Activity of Acorus tatarinowii Schott." By applying the models to predict HBsAg inhibition activity and cytotoxicity for the essential oils listed in the pred_oil_feature file , the prediction results presented in the article can be replicated.