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.
Equivariant 3D-conditional diffusion model for molecular linker design.Nature Machine Intelligence, 6(4):417–427, April 2024
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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.