GDB-11 Dataset Card
A dataset card for the Generated Database 11 (GDB-11), a database of 26.4 million small organic molecules for virtual …
Computational Chemistry Datasets
GDB-17 Dataset Card
A dataset card for the Generated Database 17 (GDB-17), a database of 166.4 billion small organic molecules for exploring …
GDB-13 Dataset Card
A dataset card for the Generated Database 13 (GDB-13), a database of nearly 1 billion small organic molecules for …
GEOM Dataset Card
A dataset card for the Geometric Ensemble Of Molecules (GEOM) dataset - 37 million energy-annotated molecular …
MARCEL Dataset Card
A comprehensive dataset card for the MoleculAR Conformer Ensemble Learning (MARCEL) benchmark - the first comprehensive …