GEOM-Drugs 3D Molecular Conformation Dataset

The GEOM-Drugs dataset is a large 3D molecular conformation dataset that contains a series of high-quality organic molecular conformations. It was released by the Multimodal Art Projection team on April 21, 2022. The related paper results are "GEOM, energy-annotated molecular conformations for machine learning".

The dataset is used for downstream machine learning tasks and contains 430,000 molecules, each with an average of 44 atoms. After data processing, each molecule can contain up to 181 atoms. In the experiment, the researchers collected the 30 lowest energy conformations corresponding to each molecule and required each baseline method to generate the 3D positions and types of constituent atoms of these molecules.