2 papers
cs.CL2026
How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning?
Yufeng Wang, Lu Wei, Lin Liu +2
Mass spectrometry (MS) is a powerful analytical technique for identifying small molecules, yet determining complete molecular structures directly from tandem mass spectra (MS/MS) r…
cs.LG2025
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning
Yifei Wang, Yunrui Li, Lin Liu +2
The versatility of multimodal deep learning holds tremendous promise for advancing scientific research and practical applications. As this field continues to evolve, the collective…