CoRe-Gen reaches new state-of-the-art exact-match accuracy on the NPLIB1 benchmark for de novo molecular structure generation from mass spectra by using synthetic pretraining, frequency-aware corruption, and structure-aware decoding to close the gap between clean training data and noisy deployment.
Stravs, Kai Dührkop, Sebastian Böcker, et al
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CoRe-Gen: Robust Spectrum-to-Structure Generation under Imperfect Fingerprint Conditions
CoRe-Gen reaches new state-of-the-art exact-match accuracy on the NPLIB1 benchmark for de novo molecular structure generation from mass spectra by using synthetic pretraining, frequency-aware corruption, and structure-aware decoding to close the gap between clean training data and noisy deployment.