Curated ANI-1x Dataset:

1000 conformer test set, version "nc_1000_v0":

This provides a curated hdf5 file for a subset of the ANI-1x dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  This dataset contains 1000 total conformers, for 135 unique entries (a maximum of 10 conformers per record). 

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_ani1x.py 

Source Dataset:

Citations:

ANI-1x publications:

• ANI-1x dataset

  Smith, J. S.; Nebgen, B.; Lubbers, N.; Isayev, O.; Roitberg, A. E. Less Is More: Sampling Chemical Space with Active Learning. J. Chem. Phys. 2018, 148 (24), 241733.
  https://doi.org/10.1063/1.5023802

• ANI-1ccx dataset

  Smith, J. S.; Nebgen, B. T.; Zubatyuk, R.; Lubbers, N.; Devereux, C.; Barros, K.; Tretiak, S.; Isayev, O.; Roitberg, A. E. Approaching Coupled Cluster Accuracy with a General-Purpose Neural Network Potential through Transfer Learning. Nat. Commun. 2019, 10 (1), 2903.
  https://doi.org/10.1038/s41467-019-10827-4

• wB97x/def2-TZVPP data

  Zubatyuk, R.; Smith, J. S.; Leszczynski, J.; Isayev, O. Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecules Neural Network. Sci. Adv. 2019, 5 (8), eaav6490.
  https://doi.org/10.1126/sciadv.aav6490

•  

Source dataset, released with CCO 1.0 Universal License:

• Smith, Justin S; Zubatyuk, Roman; Nebgen, Benjamin; Lubbers, Nicholas; Barros, Kipton; Roitberg, Adrian; et al. (2020). The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.4712477.v1

Github repository:

• https://github.com/aiqm/ANI1x_datasets