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@@ -10,6 +10,8 @@ Benjamin Yu, Vincenzo Lordi, Daniel Schwalbe-Koda. "Maximizing Efficiency of Dat
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- All the raw data for plotting the notebooks can be downloaded using the `download.sh` script.
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- The Jupyter Notebooks in `nbs` contain all the code required to reproduce the analysis and the plots shown in the manuscript.
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The algorithms are implemented under the [QUESTS package](https://github.com/dskoda/quests).
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## Installing and running
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To reproduce the results from the manuscript, first create a new Python environment using your preferred virtual environment (e.g., `venv` or `conda`).
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### Citing
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If you use the algorithms/benchmarks for compressing datasets in this work, please cite the following preprint:
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If you use the algorithms/benchmarks for compressing datasets in this work, please cite the following papers:
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```bibtex
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@article{yu2025compression,
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year = {2025},
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journal = {arXiv},
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}
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```
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If you use QUESTS or its data/examples in a publication, please cite the following paper:
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```bibtex
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@article{schwalbekoda2025information,
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title = {Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory},
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author = {Schwalbe-Koda, Daniel and Hamel, Sebastien and Sadigh, Babak and Zhou, Fei and Lordi, Vincenzo},
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}
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```
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The code used to analyze and compress the dataset is available under the [QUESTS](https://github.com/dskoda/quests) package.
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## License
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This repository is distributed under the following license: MIT
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