most citedNeural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning

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cs.LG2026

GLACIER: Rethinking Mass Spectrum Prediction as an Object Detection Problem

Rui-Xi Wang, Runzhong Wang, Connor W. Coley

Predicting tandem mass spectra (MS/MS) from molecular structures represents a central task in analytical chemistry with direct relevance to clinical metabolomics, systems biology,…

cs.LG2025★ 2 cited

Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning

Runzhong Wang, Rui-Xi Wang, Mrunali Manjrekar +1

Molecular machine learning has gained popularity with the advancements of geometric deep learning. In parallel, retrieval-augmented generation has become a principled approach comm…