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4 results in Keywords: graph convolutional networks

Chemical Engineering and Industrial Chemistry

Graph-Based Modeling and Molecular Dynamics for Ion Activity Coefficient Prediction in Polymeric Ion-Exchange Membranes

Pegah Naghshnejad, Gabriela Theis Marchan, Teslim Olayiwola, Jose Romagnoli, Revati Kumar

Version 2 posted 08 August 2024

249

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Theoretical and Computational Chemistry

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

Shoichi Ishida, Kei Terayama, ryosuke kojima, Kiyosei Takasu, Yasushi Okuno

Version 1 posted 01 July 2019

978

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Biological and Medicinal Chemistry

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

Floriane Montanari, Lara Kuhnke, Antonius ter Laak, Djork-Arné Clevert

Version 1 posted 02 August 2019

837

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Analytical Chemistry

kGCN: A Graph-Based Deep Learning Framework for Chemical Structures

Ryosuke Kojima, Shoichi Ishida, Masateru Ohta, Hiroaki Iwata, Teruki Honma, Yasushi Okuno

Version 1 posted 19 February 2020

883

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