AI RESEARCH
VQ-SAD: Vector Quantized Structure Aware Diffusion For Molecule Generation
arXiv CS.AI
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ArXi:2605.00354v1 Announce Type: cross Many diffusion based molecule generation methods ignore the symbolic information of molecules and represent the atom and bond type as one hot representation. Methods based on Morgan fingerprints produce hash collisions and are hard to embed into a continuous space without information loss and random fingerprints correspond to no valid molecule. To circumvent this issue we use another paradigm and consider atom and bond codes as latent variables of VQ-VAE. We.