EBMol is the first energy-based model for 3D molecular generation to reach state-of-the-art performance on QM9 and GEOM-Drugs by learning a physically grounded energy landscape without explicit simulation during training.
GEOM, energy-annotated molecular conformations for property prediction and molecular generation.Scientific Data, 9(1):185, April 2022
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Generating Physically Consistent Molecules with Energy-Based Models
EBMol is the first energy-based model for 3D molecular generation to reach state-of-the-art performance on QM9 and GEOM-Drugs by learning a physically grounded energy landscape without explicit simulation during training.