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.
Moreover, there exists A⊂R d such that for x∈A,p 0(x) = 0impliesp x(x) = 0and R A px(x)dx>0
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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.