Data

Tools

Indexes

Applications

Experiments

Open Source Science

https://github.com/aiqm/ani1x_datasets

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

https://github.com/aiqm/ani1x_datasets

Science Score: 13.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ○
    codemeta.json file
  • ○
    .zenodo.json file
  • ✓
    DOI references
    Found 6 DOI reference(s) in README
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (6.9%) to scientific vocabulary
Last synced: 9 months ago · JSON representation

Repository

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

Basic Info
  • Host: GitHub
  • Owner: aiqm
  • License: mit
  • Language: HTML
  • Default Branch: master
  • Size: 50.6 MB
Statistics
  • Stars: 45
  • Watchers: 6
  • Forks: 5
  • Open Issues: 2
  • Releases: 0
Created almost 7 years ago · Last pushed about 4 years ago
Metadata Files
Readme License

README.md

ANI1x_datasets

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/TheANI-1ccxandANI-1xdatasetscoupled-clusteranddensityfunctionaltheorypropertiesfor_molecules/4712477

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.

...

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

Owner

  • Name: AIQM
  • Login: aiqm
  • Kind: organization

Open Consortium for AI in Quantum Chemistry

GitHub Events

Total
  • Watch event: 7
Last Year
  • Watch event: 7

Issues and Pull Requests

Last synced: 9 months ago

All Time
  • Total issues: 6
  • Total pull requests: 0
  • Average time to close issues: 9 days
  • Average time to close pull requests: N/A
  • Total issue authors: 6
  • Total pull request authors: 0
  • Average comments per issue: 1.17
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 0
  • Pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • rubber-duck-debug (1)
  • giadefa (1)
  • meschw04 (1)
  • njzjz (1)
  • shenoynikhil (1)
  • virtualmartire (1)
Pull Request Authors
Top Labels
Issue Labels
Pull Request Labels