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Through spectrum-conditioned diffusion modeling, DiffSpectra unifies multi-modal reasoning with 2D/3D generative modeling. Extensive experiments demonstrate that DiffSpectra achieves **40.76% top-1 accuracy** and **99.49% top-10 accuracy** in recovering exact molecular structures.
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To our knowledge, DiffSpectra is the **first framework** that unifies multi-modal spectral reasoning and joint 2D/3D generative modeling for *de novo* molecular structure elucidation.
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- **Repository:** [https://github.com/AzureLeon1/DiffSpectra](https://github.com/AzureLeon1/DiffSpectra)
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- **Paper:** [https://arxiv.org/abs/2507.06853](https://arxiv.org/abs/2507.06853)
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Through spectrum-conditioned diffusion modeling, DiffSpectra unifies multi-modal reasoning with 2D/3D generative modeling. Extensive experiments demonstrate that DiffSpectra achieves **40.76% top-1 accuracy** and **99.49% top-10 accuracy** in recovering exact molecular structures.
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To our knowledge, DiffSpectra is the **first framework** that unifies multi-modal spectral reasoning and joint 2D/3D generative modeling for *de novo* molecular structure elucidation.
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- **Paper:** [https://arxiv.org/abs/2507.06853](https://arxiv.org/abs/2507.06853)
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- **Code:** [https://github.com/AzureLeon1/DiffSpectra](https://github.com/AzureLeon1/DiffSpectra)
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- **Dataset:** [https://huggingface.co/datasets/AzureLeon1/DiffSpectra](https://huggingface.co/datasets/AzureLeon1/DiffSpectra)
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