Dataset Groups Activity Stream 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. BibTex: @dataset{Artem_Zholus_and_Maksim_Kuznetsov_and_Roman_Schutski_and_Rim_Shayakhmetov_and_Daniil_Polykovskiy_and_Sarath_Chandar_and_Alex_Zhavoronkov_2024, abstract = {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.}, author = {Artem Zholus and Maksim Kuznetsov and Roman Schutski and Rim Shayakhmetov and Daniil Polykovskiy and Sarath Chandar and Alex Zhavoronkov}, doi = {10.57702/mbtqf1ge}, institution = {No Organization}, keyword = {'conformations', 'molecular generation', 'molecules'}, month = {dec}, publisher = {TIB}, title = {GEOM-DRUGS}, url = {https://service.tib.eu/ldmservice/dataset/geom-drugs}, year = {2024} }
