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Biological and Medicinal Chemistry

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Organic Chemistry

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Theoretical and Computational Chemistry

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message passing neural network

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5 results in Keywords: message passing neural network

Theoretical and Computational Chemistry

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, U. Deva Priyakumar

Version 2 posted 10 December 2019

1,391

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Biological and Medicinal Chemistry

Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks

Zachary J. Gale-Day, Laura Shub, Kangway V. Chuang, Michael J. Keiser

Version 1 posted 23 February 2024

307

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1

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Theoretical and Computational Chemistry

Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each Tissue

Koichi Handa, Saki Yoshimura, Michiharu Kageyama, Takeshi Iijima

Version 2 posted 04 April 2024

280

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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

707

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Theoretical and Computational Chemistry

Building Attention and Edge Convolution Neural Networks for Bioactivity and Physical-Chemical Property Prediction

Michael Withnall, Edvard Lindelöf, Ola Engkvist, Hongming Chen

Version 2 posted 19 December 2019

1,529

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1

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