Dataset Open Access
ATOM3D: Small Molecule Properties (SMP) Dataset
Townshend, Raphael J.L.;
Vögele, Martin;
Suriana, Patricia;
Derry, Alexander;
Powers, Alexander;
Laloudakis, Yianni;
Balachandar, Sidhika;
Anderson, Brandon;
Eismann, Stephan;
Kondor, Risi;
Altman, Russ B.;
Dror, Ron O.
Small Molecule Properties (SMP) dataset from the ATOM3D project. This upload includes three zipped data directories:
- Full, unsplit dataset in LMDB format
- Split datasets, with each in LMDB format
- Text files containing train, validation, and test indices used to split raw dataset
- README containing dataset details
Files
(397.9 MB)
| Name | Size | |
|---|---|---|
|
README.md
md5:6b9550e33305dda65af862725cc05d83 |
2.3 kB | Download |
|
SMP-random-indices.tar.gz
md5:e4ec8fef12a0856545ccc361d1c1860a |
299.7 kB | Download |
|
SMP-random.tar.gz
md5:98c48d741bc70f44444ecc37d97580f4 |
201.2 MB | Download |
|
SMP-raw.tar.gz
md5:52cc7955c0f80f7dd9faf041e171f405 |
196.4 MB | Download |
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)
374
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views
downloads
| All versions | This version | |
|---|---|---|
| Views | 374 | 374 |
| Downloads | 597 | 597 |
| Data volume | 86.4 GB | 86.4 GB |
| Unique views | 326 | 326 |
| Unique downloads | 299 | 299 |
Indexed in
- Publication date:
- June 8, 2021
- DOI:
-
- Keyword(s):
- quantum chemistry molecular properties machine learning
- License (for files):
- Creative Commons Attribution 4.0 International