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QM9 dataset

The dataset used in this paper is a collection of chemical compounds, with each compound represented by a set of features extracted using the Chemistry Development Kit (CDK). The dataset is used to demonstrate the effectiveness of the Deep Archetypal Analysis (DAA) model in learning meaningful representations of chemical space.

Data and Resources

Cite this as

Ramakrishnan et al. (2024). Dataset: QM9 dataset. https://doi.org/10.57702/xhp58yns

DOI retrieved: November 25, 2024

Additional Info

Field Value
Created November 25, 2024
Last update December 2, 2024
Defined In https://doi.org/10.48550/arXiv.1906.00957
Citation
  • https://doi.org/10.48550/arXiv.2106.09575
  • https://doi.org/10.1088/2632-2153/ab9c3e
  • https://doi.org/10.48550/arXiv.2007.03513
  • https://doi.org/10.48550/arXiv.2402.14017
  • https://doi.org/10.48550/arXiv.2002.00815
  • https://doi.org/10.1002/aic.17971
  • https://doi.org/10.48550/arXiv.2011.14115
Author Ramakrishnan et al.
Homepage https://doi.org/10.1038/sdata.2014.22