89 citations · 124 across the 4 of their papers we have counts for
3 papers · 1 filter
On the equivalence of molecular graph convolution and molecular wave function with poor basis set
Masashi Tsubaki, Teruyasu Mizoguchi
In this study, we demonstrate that the linear combination of atomic orbitals (LCAO), an approximation of quantum physics introduced by Pauling and Lennard-Jones in the 1920s, corre…
Mean-field theory of graph neural networks in graph partitioning
Tatsuro Kawamoto, Masashi Tsubaki, Tomoyuki Obuchi
A theoretical performance analysis of the graph neural network (GNN) is presented. For classification tasks, the neural network approach has the advantage in terms of flexibility t…
Dual Convolutional Neural Network for Graph of Graphs Link Prediction
Shonosuke Harada, Hirotaka Akita, Masashi Tsubaki +4
Graphs are general and powerful data representations which can model complex real-world phenomena, ranging from chemical compounds to social networks; however, effective feature ex…