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modelforge curated dataset: ANI-2x - MaRDI portal

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modelforge curated dataset: ANI-2x

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Modelforge curated dataset: ANI-2x



DOI10.5281/zenodo.12059090Zenodo12059090MaRDI QIDQ6698028

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 17 June 2024

Copyright license: No records found.



Description

Curated ANI-2x Dataset: 1000 conformer test set, version "nc_1000_v0": This provides a curated hdf5 file for a subset of the ANI-2x dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs. This dataset contains 1000 total conformers, for 101 unique entries, useful for testing (note, conformers are paritioned into entries based on the array of atomic species appearing in sequence in the source data file). When applicable, the units of properties are provided in the datafile, encoded as strings compatible with the openff-units package. For more information about the structure of the data file, please see the following: https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module This curated dataset was generated using the modelforge software at commit c5c7153: Link to the source code at this commit:https://github.com/choderalab/modelforge/tree/c5c7153e06172fe8e6f25015250ecb5db05655cc Link to the script file used to generate the dataset: https://github.com/choderalab/modelforge/blob/c5c7153e06172fe8e6f25015250ecb5db05655cc/modelforge/curation/scripts/curate_spice2.py Source Dataset: The ANI-2x data set includes properties for small organic molecules that containH, C, N, O, S, F, and Cl. This dataset contains 9651712 conformers. This data was generated with the wB97X/631Gd level of theoryused in the original ANI-2x paper, calculated using Gaussian 09. Citations: ANI-2x publication: Devereux, C, Zubatyuk, R., Smith, J. et al."Extending the applicability of the ANI deep learning molecular potential to sulfur and halogens."Journal of Chemical Theory and Computation 16.7 (2020): 4192-4202.https://doi.org/10.1021/acs.jctc.0c00121 Source dataset, released with CC Attribution 4.0 International license: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., Barros, K. (2023). ANI-2x Release [Data set]. Zenodo. https://doi.org/10.5281/zenodo.10108942






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