MolSpecFlow: Mass-Constrained Hybrid Flow Matching for Joint Molecular-Spectral Analysis
Yu Wang, Fan Yang, Kaikun Xu, Li Yuan, Jun Zhu, Jingjie Zhang, Zhenchao Tang, Yatao Bian, Cheng Chang, Yonghong Tian, Jianhua Yao
MolSpecFlow bridges the gap between molecules and mass spectra using a hybrid flow matching model, achieving state-of-the-art results in de novo generation and spectral simulation.
bioRxiv · Feb 1, 2026 · PreprintBioinformatics