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11/16/2020
On the equivalence of molecular graph convolution and molecular wave function with poor basis set
In this study, we demonstrate that the linear combination of atomic orbi...
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11/16/2020
Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning
Deep neural networks (DNNs) have been used to successfully predict molec...
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10/29/2018
Mean-field theory of graph neural networks in graph partitioning
A theoretical performance analysis of the graph neural network (GNN) is ...
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10/04/2018