Smoothing Dark Areas in Molecular Latent Diffusion

In three linesTopVAE, a topology-optimized VAE, reduces dark areas in latent space by internalizing structural and chemical constraints during training. Paired with a standard DiT, it achieves 77% lower FCD-3D on QM9 and 52% lower on GEOM-Drugs, generating more stable and chemically valid molecules.

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