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cs.LG2026
SpecBridge: Bridging Mass Spectrometry and Molecular Representations via Cross-Modal Alignment
Yinkai Wang, Yan Zhou Chen, Xiaohui Chen +2
Small-molecule identification from tandem mass spectrometry (MS/MS) remains a bottleneck in untargeted settings where spectral libraries are incomplete. While deep learning offers…
cs.LG2025
MADGEN: Mass-Spec attends to De Novo Molecular generation
Yinkai Wang, Xiaohui Chen, Liping Liu +1
The annotation (assigning structural chemical identities) of MS/MS spectra remains a significant challenge due to the enormous molecular diversity in biological samples and the lim…
cs.LG2023★ 1 cited
EDGE++: Improved Training and Sampling of EDGE
Mingyang Wu, Xiaohui Chen, Li-Ping Liu
Recently developed deep neural models like NetGAN, CELL, and Variational Graph Autoencoders have made progress but face limitations in replicating key graph statistics on generatin…