CoRe-Gen: Robust Spectrum-to-Structure Generation under Imperfect Fingerprint Conditions
Molecular structure elucidation from tandem mass spectra (MS/MS) remains challenging, particularly for de novo generation beyond database coverage. A common approach decomposes the task into spectrum-to-fingerprint prediction followed by fingerprint-to-structure decoding, enabling the use of large-scale molecular corpora. However, at deployment, the decoder relies on predicted rather than oracle fingerprints, introducing structured errors that propagate into generation. Moreover, common autoregressive decoders threshold fingerprint probabilities and serialize active bits as discrete input tokens, blocking molecular generation gradients from the spectrum encoder. We present \textit{CoRe-Ge...
| Authors | Tianbo Liu, Chixiang Lu, Jing Hao et al. |
|---|---|
| Primary category | cs.LG |
| Published | 13 May 2026 |
| Last updated at source | 27 September 2026 |
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