The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules. Please downlod actual datafiles from FigShare first: https://springernature.figshare.com/collections/The_ANI-1ccx_and_ANI-1x_data_sets_coupled-cluster_and_density_functional_theory_properties_for_molecules/4712477
This repository contains the scripts needed to access the ANI-1x data sets.
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.
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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