Dataset Viewer
The dataset viewer is not available for this subset.
Cannot get the split names for the config 'default' of the dataset.
Exception: SplitsNotFoundError
Message: The split names could not be parsed from the dataset config.
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.12/site-packages/datasets/inspect.py", line 289, in get_dataset_config_info
for split_generator in builder._split_generators(
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/packaged_modules/webdataset/webdataset.py", line 83, in _split_generators
raise ValueError(
ValueError: The TAR archives of the dataset should be in WebDataset format, but the files in the archive don't share the same prefix or the same types.
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/split_names.py", line 65, in compute_split_names_from_streaming_response
for split in get_dataset_split_names(
^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/inspect.py", line 343, in get_dataset_split_names
info = get_dataset_config_info(
^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/inspect.py", line 294, in get_dataset_config_info
raise SplitsNotFoundError("The split names could not be parsed from the dataset config.") from err
datasets.inspect.SplitsNotFoundError: The split names could not be parsed from the dataset config.Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
YAML Metadata
Warning:
empty or missing yaml metadata in repo card
(https://huggingface.co/docs/hub/datasets-cards)
PRISM: Parallelized Reaction-rates via Indicator Spectrometry using Machine-vision
📄 [Paper] | 💻 Code
This repository contains XYZ structures of the quantum mechanical (QM) calculations and experimental data for amide coupling reactions.
Contents
- QM Calculations: Optimized molecular geometries (XYZ files) and computational data for reaction mechanisms, transition states, and intermediates.
- Experimental Data: Reaction rates, 3D reactor designs, NMR spectra, and image analysis results from PRISM experiments studying amide coupling reactions.
Data Description
The qm_calculations/ directory contains the optimized structures used to study amide bond formation mechanisms, including:
- Full reaction mechanism pathways
- Hammett analysis structures
The experimental_data/ directory contains tar files with reaction rates and substrate scope data, including:
3D print files for reactor.tar: 3D printing files for the custom reactor setupRates and Rate Plot Points Datasets.tar: Experimental reaction rate measurements and plot dataExample_Experiments.tar: Representative experimental runs and raw dataFinal_Amide_Image_Analysis_Data.tar: Image analysis results from PRISM experimentsAmide_Project_NMRs.tar: NMR spectroscopy data for product characterization
Citation
If you use this data, please cite:
@article{baumer-gallegos2025prism,
title={Democratizing Reaction Kinetics through Machine Vision and Learning},
author={Baumer, Mitchell; Gallegos, Liliana C.; Anstine, Dylan M.; Kubaney, Andrew; Regio, Jose Emilio A.; Isayev, Olexander; Bernhard, Stefan; Gomes, Gabe},
journal={In preparation},
year={2025},
note={Data available at: https://huggingface.co/datasets/gomesgroup/prism. ML Code available at: https://github.com/gomesgroup/PRISM}
}
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