Author

Xianghu Wang

University of California, RiversideORCID 0009-0005-4902-6724Unclaimed ORCID profile · follow to get notified of new preprints

Biology Disciplines

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Bioinformatics· 2

Signature Assays, Organisms & Methods

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Research Focus:drug response / drug discovery· 2 Assay:metabolomics· 2 Organism:human· 1 Approach:large language model· 1 Approach:machine learning (classical)· 1

Frequent Co-Authors

Daniel PetrasiD· 2 shared Mingxun WangiD· 2 shared Abubaker PataniD· 1 shared Benjamin P. BoweniD· 1 shared Christian GeibeliD· 1 shared Daniela Herrera-RoseroiD· 1 shared Gwendolyn KileriD· 1 shared Haoqi Nina ZhaoiD· 1 shared

Activity by Year

2026-2026 · peak 2/yr

Co-Author Collaboration Network

10 top collaborators · 30 mutual co-author links

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2 shared papersBioinformatics

Daniel PetrasORCID

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2 papers

Recent·Most cited

BioinformaticsbioRxivPreprintJun 26, 2026

Agentic AI for Structural Elucidation and Discovery of Drug Metabolites from Mass Spectrometry Data

Xianghu Wang, Abubaker Patan, Haoqi Nina Zhao…·Mingxun Wang

The paper develops an agentic AI system using LLMs and domain tools to hypothesize and validate structures of unknown drug metabolites from mass spectrometry data.

DOI 10.64898/2026.06.23.734138

metabolomicslarge language model

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BioinformaticsbioRxivPreprintMay 11, 2026

Predicting Discrete Structural Transformations in Small Molecules from Tandem Mass Spectrometry

Xianghu Wang, Gwendolyn Kiler, Daniela Herrera-Rosero…·Mingxun Wang

This paper introduces MT-GEM and STEP to predict discrete structural transformations in metabolites from MS/MS spectra, achieving significant improvements over existing methods.

DOI 10.64898/2026.05.06.723373

humanmetabolomics

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