takshan/ani1x_datasets

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

ANI1x_datasets

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

This repository contains the scripts needed to access the ANI-1x data sets.

Required software

• python>=3.5
• numpy
• h5py

Repository content

• Python reader for HDF5 dataset file
• Interactive plots comparing data distribution in QM9, ANI-1, ANI-1x and ANI-1ccx datasets in form of parametric t-SNE projection of the first later activation of ANI-1x model.
  • Carbon
  • Hydrogen
  • Nitrogen
  • Oxygen

...

If you use ANI-1x dataset please cite the following papers

• 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