ATOM3D - Tasks on Molecules in Three Dimensions

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A collection of benchmark datasets for machine learning in structural biology

View the Project on GitHub drorlab/atom3d

Datasets

Small Molecule Properties (SMP)

References

Ramakrishnan, R., Dral, P. O., et al. (2014). Scientific Data, 1:1-7.

Ruddigkeit, L., Van Deursen, R., et al. (2012). Journal of Chemical Information and Modeling, 52(11), 2864–2875.

License

This dataset is licensed under a Creative Commons CC-BY license.