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paper.bib
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@unpublished{gokey2023hierarchical,
title={{Hierarchical clustering of chemical space using binary-encoded SMARTS for building data-driven chemical perception models}},
author={Gokey, Trevor and Mobley, David L},
year={2023},
doi={10.26434/chemrxiv-2023-v969f-v3},
journal={ChemRxiv},
publisher={Cambridge Open Engage},
}
@misc{sage2.1,
author = {Behara, Pavan Kumar and Gokey, Trevor, and Cavinder, Chapin and Horton, Joshua},
title = {Sage-2.1.0},
year = {2023},
publisher = {GitHub},
journal = {GitHub repository},
url = {https://github.com/openforcefield/sage-2.1.0}
}
@article{mobley2018escaping,
title={Escaping atom types in force fields using direct chemical perception},
author={Mobley, David L and Bannan, Caitlin C and Rizzi, Andrea and Bayly, Christopher I and Chodera, John D and Lim, Victoria T and Lim, Nathan M and Beauchamp, Kyle A and Slochower, David R and Shirts, Michael R and others},
journal={Journal of chemical theory and computation},
volume={14},
number={11},
pages={6076--6092},
year={2018},
doi={10.1021/acs.jctc.8b00640},
publisher={ACS Publications}
}
@unpublished{bannan2019chemper,
place={Cambridge},
title={{ChemPer: An open source tool for automatically generating SMIRKS patterns}},
doi={10.26434/chemrxiv.8304578.v1},
journal={ChemRxiv},
publisher={Cambridge Open Engage},
author={Bannan, Caitlin C. and Mobley, David},
year={2019}
}