scholarly journals Knowledge-Embedded Message-Passing Neural Networks: Improving Molecular Property Prediction with Human Knowledge

ACS Omega ◽  
2021 ◽  
Author(s):  
Tatsuya Hasebe
Keyword(s):  
Neural Networks ◽  
Message Passing ◽  
Molecular Property ◽  
Human Knowledge ◽  
Property Prediction

scholarly journals The message passing neural networks for chemical property prediction on SMILES

Methods ◽  
2020 ◽  
Vol 179 ◽  
pp. 65-72 ◽  
Author(s):  
Jeonghee Jo ◽  
Bumju Kwak ◽  
Hyun-Soo Choi ◽  
Sungroh Yoon
Keyword(s):  
Neural Networks ◽  
Chemical Property ◽  
Message Passing ◽  
Property Prediction

scholarly journals Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

2020 ◽  
Vol 60 (8) ◽  
pp. 3770-3780 ◽  
Author(s):  
Lior Hirschfeld ◽  
Kyle Swanson ◽  
Kevin Yang ◽  
Regina Barzilay ◽  
Connor W. Coley
Keyword(s):  
Neural Networks ◽  
Uncertainty Quantification ◽  
Molecular Property ◽  
Property Prediction

scholarly journals A compact review of molecular property prediction with graph neural networks

2020 ◽  
Author(s):  
Oliver Wieder ◽  
Stefan Kohlbacher ◽  
Mélaine Kuenemann ◽  
Arthur Garon ◽  
Pierre Ducrot ◽  
...  
Keyword(s):  
Neural Networks ◽  
Molecular Property ◽  
Property Prediction ◽  
Graph Neural Networks

scholarly journals Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction

2021 ◽  
Author(s):  
Agnieszka Pocha ◽  
Tomasz Danel ◽  
Sabina Podlewska ◽  
Jacek Tabor ◽  
Lukasz Maziarka
Keyword(s):  
Neural Networks ◽  
Molecular Property ◽  
Property Prediction ◽  
Graph Neural Networks

scholarly journals Graph convolutional neural networks with node transition probability-based message passing and DropNode regularization

2021 ◽  
Vol 174 ◽  
pp. 114711
Author(s):  
Tien Huu Do ◽  
Duc Minh Nguyen ◽  
Giannis Bekoulis ◽  
Adrian Munteanu ◽  
Nikos Deligiannis
Keyword(s):  
Neural Networks ◽  
Convolutional Neural Networks ◽  
Message Passing ◽  
Transition Probability
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