Deep graph convolutional network for small-molecule retention time prediction
The retention time (RT) is a crucial source of data for liquid chromatography-mass
spectrometry (LCMS). A model that can accurately predict the RT for each molecule would …
spectrometry (LCMS). A model that can accurately predict the RT for each molecule would …
GPNet: Simplifying graph neural networks via multi-channel geometric polynomials
Graph neural networks (GNNs) are a promising deep-learning approach for circumventing
many real-world problems with graph-structured data. However, these models typically have …
many real-world problems with graph-structured data. However, these models typically have …