DualLGD reformulates molecular graph denoising as alternating atom and bond subproblems in separate streams, achieving 34.37% and 23.89% top-1 accuracy on NPLIB1 and MassSpecGym benchmarks, roughly 3x prior state of the art.
Neuraldecipher–reverse-engineering extended- connectivity fingerprints (ecfps) to their molecular structures.Chemical science, 11(38):10378–10389
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Unlocking High-Fidelity Molecular Generation from Mass Spectra via Dual-Stream Line Graph Diffusion
DualLGD reformulates molecular graph denoising as alternating atom and bond subproblems in separate streams, achieving 34.37% and 23.89% top-1 accuracy on NPLIB1 and MassSpecGym benchmarks, roughly 3x prior state of the art.