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2406.08210
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Expressivity and Generalization: Fragment-Biases for Molecular GNNs
12 June 2024
Tom Wollschlager
Niklas Kemper
Leon Hetzel
Johanna Sommer
Stephan Günnemann
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Papers citing
"Expressivity and Generalization: Fragment-Biases for Molecular GNNs"
3 / 3 papers shown
Title
Boosting the Cycle Counting Power of Graph Neural Networks with I
2
^2
2
-GNNs
Yinan Huang
Xingang Peng
Jianzhu Ma
Muhan Zhang
76
46
0
22 Oct 2022
Junction Tree Variational Autoencoder for Molecular Graph Generation
Wengong Jin
Regina Barzilay
Tommi Jaakkola
208
1,205
0
12 Feb 2018
MoleculeNet: A Benchmark for Molecular Machine Learning
Zhenqin Wu
Bharath Ramsundar
Evan N. Feinberg
Joseph Gomes
C. Geniesse
Aneesh S. Pappu
K. Leswing
Vijay S. Pande
OOD
152
1,748
0
02 Mar 2017
1