Author

Anchen Li

Aalto UniversityORCID 0000-0001-9828-6964Unclaimed ORCID profile · follow to get notified of new preprints

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Bioinformatics· 1

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Approach:graph neural network· 1 Approach:machine learning (classical)· 1

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Elena CasiraghiiD· 1 shared Juho RousuiD· 1 shared Maryam AsteroiD· 1 shared

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2025-2025 · peak 1/yr

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Elena CasiraghiORCID

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1 paper

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BioinformaticsbioRxivPreprintOct 13, 2025

Structured Chemical Reaction Modeling with Multitask Graph Neural Networks

Maryam Astero, Anchen Li, Elena Casiraghi, Juho Rousu

This paper introduces a multitask graph neural network for chemical reaction modeling that jointly predicts atom mappings, reaction centers, and classifications, achieving state-of-the-art results on a benchmark.

DOI 10.1101/2025.10.13.682169

graph neural networkmachine learning (classical)

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