AIBullisharXiv – CS AI · May 117/10
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Unlocking High-Fidelity Molecular Generation from Mass Spectra via Dual-Stream Line Graph Diffusion
Researchers introduce DualLGD, a novel dual-stream diffusion architecture for generating molecular structures from mass spectra data. The method achieves 3x improvement over previous state-of-the-art by separating atom-level and bond-level reasoning into dedicated computation streams, addressing a fundamental circular dependency problem in molecular generation.