Merge branch 'main' of https://huggingface.co/datasets/gomesgroup/prism
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README.MD
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# PRISM: Parallelized Reaction-rates via Indicator Spectrometry using Machine-vision
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This repository contains XYZ structures of the quantum mechanical (QM) calculations and experimental data for amide coupling reactions.
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## Contents
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- **QM Calculations**: Optimized molecular geometries (XYZ files) and computational data for reaction mechanisms, transition states, and intermediates.
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- **Experimental Data**: Reaction rates and substrate scope data (to be uploaded)
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## Data Description
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The QM calculations were performed to study amide bond formation mechanisms, including:
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- Full reaction mechanism pathways
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- Hammett analysis structures
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This experimental dataset includes...
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## Citation
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If you use this data, please cite:
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```bibtex
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@article{baumer-gallegos2025prism,
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title={PRISM (Parallelized Reaction-rates via Indicator Spectrometry using Machine-vision) and Machine Learning Modeling of Amide Coupling Reaction},
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author={Baumer, Mitchell; Gallegos, Liliana C.; Anstine, Dylan M.; Kubaney, Andrew; Regio, Jose Emilio A.; Isayev, Olexander; Bernhard, Stefan; Gomes, Gabe},
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journal={In preparation},
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year={2025},
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note={Data available at: https://huggingface.co/datasets/gomesgroup/prism. ML Code available at: https://github.com/gomesgroup/PRISM}
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}
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```
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