D3MES combines a diffusion transformer with multihead equivariant self-attention and reports high validity and uniqueness for 3D molecule generation on QM9 and GEOM-Drugs.
Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17
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D3MES: Diffusion Transformer with multihead equivariant self-attention for 3D molecule generation
D3MES combines a diffusion transformer with multihead equivariant self-attention and reports high validity and uniqueness for 3D molecule generation on QM9 and GEOM-Drugs.