DiffMS, a formula-constrained discrete graph diffusion model conditioned on mass spectra, achieves state-of-the-art de novo molecule generation on NPLIB1 and MassSpecGym.
Ms2mol: A transformer model for illuminating dark chemical space from mass spectra
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DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
DiffMS, a formula-constrained discrete graph diffusion model conditioned on mass spectra, achieves state-of-the-art de novo molecule generation on NPLIB1 and MassSpecGym.