Computational Chemistry

GDB-11 contains 26.4 million systematically generated small organic molecules with up to 11 atoms, establishing the methodology for exploring drug-like chemical space computationally.

GDB-13 contains nearly 1 billion systematically generated small organic molecules with up to 13 atoms, achieving billion-scale chemical space exploration while maintaining drug-like properties.

GDB-17 contains 166.4 billion systematically generated small organic molecules with up to 17 atoms. It represents the most comprehensive exploration of drug-relevant chemical space achieved through computational enumeration.

Get a practical overview of the GEOM dataset and learn how it’s advancing 3D molecular machine learning by bridging static graphs and dynamic reality.