retention-time-prediction

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Shunyang2018 / rt-prediction-gnn

Graph neural networks (AttentiveFP) predicting LC retention times of small molecules from structure, to raise confidence in untargeted metabolomics peak annotation. Batch CLI + REST API, containerised.

machine-learning cheminformatics pytorch metabolomics mass-spectrometry graph-neural-networks dgl retention-time-prediction

Updated Aug 10, 2026
Python

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