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Physical Chemistry

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Theoretical and Computational Chemistry

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Guang Lin

3 results in Authors: Guang Lin

Theoretical and Computational Chemistry

Interpretable Molecular Property Predictions Using Marginalized Graph Kernels

Yan Xiang, Yu-Hang Tang, Guang Lin, Daniel Reker

Version 1 posted 20 February 2023

533

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Physical Chemistry

Predicting Single-Substance Phase Diagrams: A Kernel Approach on Graph Representations of Molecules

Yan Xiang, Yu-Hang Tang, Hongyi Liu, Guang Lin, Huai Sun

Version 1 posted 03 March 2021

460

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Theoretical and Computational Chemistry

A Comparative Study of Marginalized Graph Kernel and Message Passing Neural Network

Yan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun

Version 2 posted 21 July 2021

817

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