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DMol: A Sc...
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DMol: A Schedule-Driven Diffusion Model for Highly Efficient and Versatile Molecule Generation

  • The research introduces a new graph diffusion model called DMol for small molecule generation.
  • DMol outperforms the state-of-the-art DiGress model in terms of validity by approximately 1.5% across benchmarking datasets.
  • The number of diffusion steps in DMol is reduced by at least 10-fold compared to DiGress, resulting in improved running time.
  • DMol can be combined with junction-tree-like graph representations for simpler sample generation with additional validity improvements.

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