1 code implementation • NeurIPS 2020 • 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, corresponds to graph convolutional networks (GCNs) for molecules.
1 code implementation • 16 Nov 2020 • Masashi Tsubaki, Teruyasu Mizoguchi
Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT).