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GEOM-DRUGS

The GEOM-DRUGS dataset contains 27M conformations for 300k molecules, and it serves as a standard benchmark for the machine learning-based 3D molecular generators.

Data and Resources

Cite this as

Artem Zholus, Maksim Kuznetsov, Roman Schutski, Rim Shayakhmetov, Daniil Polykovskiy, Sarath Chandar, Alex Zhavoronkov (2024). Dataset: GEOM-DRUGS. https://doi.org/10.57702/mbtqf1ge

DOI retrieved: December 2, 2024

Additional Info

Field Value
Created December 2, 2024
Last update December 2, 2024
Defined In https://doi.org/10.48550/arXiv.2406.03686
Author Artem Zholus
More Authors
Maksim Kuznetsov
Roman Schutski
Rim Shayakhmetov
Daniil Polykovskiy
Sarath Chandar
Alex Zhavoronkov
Homepage https://arxiv.org/abs/2204.06745