@online{weininger_smiles_daylight,
  author  = {David Weininger},
  title   = {3. SMILES - A Simplified Chemical Language},
  website = {Daylight Theory Manual},
  url     = {https://www.daylight.com/dayhtml/doc/theory/theory.smiles.html},
  urldate = {2026-03-09}
}

@online{ecfp_chemicbook_guide,
  author    = {Kumar, Manish},
  title     = {A Beginner’s Guide for Understanding Extended-Connectivity Fingerprints (ECFPs)},
  date      = {2021-03-25},
  url       = {https://chemicbook.com/2021/03/25/a-beginners-guide-for-understanding-extended-connectivity-fingerprints.html},
  urldate   = {2026-03-10},
  organization = {ChemicBook}
}

@online{cross_validation_gfg,
  author = {{GeeksforGeeks}},
  title = {K-Fold Cross Validation in Machine Learning},
  year = {2025},
  url = {https://www.geeksforgeeks.org/machine-learning/k-fold-cross-validation-in-machine-learning/},
  urldate = {2026-03-10}
}

@online{cross_validation_digitalocean,
  author = {{DigitalOcean}},
  title = {K-Fold Cross-Validation in Machine Learning},
  year = {2024},
  url = {https://www.digitalocean.com/community/tutorials/k-fold-cross-validation-python},
  urldate = {2026-03-10}
}

@online{cross_validation_datacamp,
  author = {{DataCamp}},
  title = {A Comprehensive Guide to K-Fold Cross Validation},
  year = {2024},
  url = {https://www.datacamp.com/tutorial/k-fold-cross-validation},
  urldate = {2026-03-10}
}

@book{james2013islr,
  author       = {James, Gareth and Witten, Daniela and Hastie, Trevor and Tibshirani, Robert},
  title        = {An Introduction to Statistical Learning},
  year         = {2013},
  publisher    = {Springer},
  location     = {New York}
}

@online{sklearn_metrics,
  author  = {{Scikit-learn developers}},
  title   = {Regression metrics},
  year    = {2024},
  url     = {https://scikit-learn.org/stable/modules/model_evaluation.html#regression-metrics},
  urldate = {2026-03-10}
}

@online{roc_curve_explained,
  author  = {{Google Developers}},
  title   = {Classification: ROC Curve and AUC},
  year    = {2023},
  url     = {https://developers.google.com/machine-learning/crash-course/classification/roc-and-auc},
  urldate = {2026-03-10}
}

@article{lundberg2017shap,
  author  = {Lundberg, Scott M. and Lee, Su-In},
  title   = {A Unified Approach to Interpreting Model Predictions},
  journal = {Advances in Neural Information Processing Systems},
  year    = {2017},
  url     = {https://arxiv.org/abs/1705.07874}
}

@online{ekeany_borutashap_github,
  author    = {Keany, Eoghan},
  title     = {Boruta-Shap: A Tree based feature selection tool which combines both the Boruta feature selection algorithm with shapley values},
  year      = {2026},
  url       = {https://github.com/Ekeany/Boruta-Shap},
  urldate   = {2026-03-10}
}

@article{rogers2010ecfp,
  author    = {Rogers, David and Hahn, Mathew},
  title     = {Extended-Connectivity Fingerprints},
  journal   = {Journal of Chemical Information and Modeling},
  year      = {2010},
  volume    = {50},
  number    = {5},
  pages     = {742--754},
  doi       = {10.1021/ci100050t},
  url       = {https://doi.org/10.1021/ci100050t}
}

@misc{rdkit_fpgen_docs,
  author       = {{RDKit contributors}},
  title        = {rdkit.Chem.rdFingerprintGenerator module},
  year         = {2025},
  url          = {https://www.rdkit.org/docs/source/rdkit.Chem.rdFingerprintGenerator.html},
  note         = {Online; accessed 2026-03-13}
}

@misc{rdkit_morgan_docs,
  author       = {{RDKit contributors}},
  title        = {RDKit::MorganFingerprint Namespace Reference},
  year         = {2026},
  url          = {https://www.rdkit.org/docs/cppapi/namespaceRDKit_1_1MorganFingerprint.html},
  note         = {Online; accessed 2026-03-13}
}

@misc{rdkit_draw_docs,
  author       = {{RDKit contributors}},
  title        = {rdkit.Chem.Draw package},
  year         = {2025},
  url          = {https://www.rdkit.org/docs/source/rdkit.Chem.Draw.html},
  note         = {Online; accessed 2026-03-13}
}

@online{stratified_cross_validation_gfg,
  author = {{GeeksforGeeks}},
  title = {Stratified K Fold Cross Validation},
  year = {2025},
  url = {https://www.geeksforgeeks.org/machine-learning/stratified-k-fold-cross-validation/},
  urldate = {2026-03-15}
}

@article{aqsoldb,
  author  = {Sorkun, Murat Cihan and Khetan, Abhishek and Er, S{\"u}leyman},
  title   = {AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds},
  journal = {Scientific Data},
  year    = {2019},
  volume  = {6},
  pages   = {143},
  doi     = {10.1038/s41597-019-0151-1}
}

@article{breiman2001randomforests,
  author    = {Breiman, Leo},
  title     = {Random Forests},
  journal   = {Machine Learning},
  year      = {2001},
  volume    = {45},
  number    = {1},
  pages     = {5--32},
  doi       = {10.1023/A:1010933404324},
  url       = {https://doi.org/10.1023/A:1010933404324}
}

@inproceedings{chen2016xgboost,
  author    = {Chen, Tianqi and Guestrin, Carlos},
  title     = {XGBoost: A Scalable Tree Boosting System},
  booktitle = {Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining},
  year      = {2016},
  pages     = {785--794},
  doi       = {10.1145/2939672.2939785},
  url       = {https://doi.org/10.1145/2939672.2939785}
}

@online{xgboost_docs,
  author    = {{XGBoost Developers}},
  title     = {XGBoost Documentation},
  year      = {2026},
  url       = {https://xgboost.readthedocs.io/},
  urldate   = {2026-03-22}
}