Published June 8, 2021 | Version v0.1
Dataset Open

ATOM3D: Small Molecule Properties (SMP) Dataset

Creators

  • 1. Stanford University
  • 2. University of Chicago

Description

Small Molecule Properties (SMP) dataset from the ATOM3D project. This upload includes three zipped data directories:

  1. Full, unsplit dataset in LMDB format
  2. Split datasets, with each in LMDB format
  3. Text files containing train, validation, and test indices used to split raw dataset
  4. README containing dataset details

Files

README.md

Files (397.9 MB)

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md5:6b9550e33305dda65af862725cc05d83
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md5:e4ec8fef12a0856545ccc361d1c1860a
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md5:98c48d741bc70f44444ecc37d97580f4
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md5:52cc7955c0f80f7dd9faf041e171f405
196.4 MB Download

Additional details

References

  • Townshend, R. J. L. et al. ATOM3D: Tasks On Molecules in Three Dimensions. In review (2020). http://arxiv.org/abs/2012.04035.
  • Ramakrishnan, R., Dral, P. O., Rupp, M. & Von Lilienfeld, O. A. Quantum chemistry structures and properties of 134 kilo molecules. Scientific Data 1, (2014)