2020
On the equivalence of molecular graph convolution and molecular wave function with poor basis set
NeurIPS 2020poster
In this study, we demonstrate that the linear combination of atomic orbitals (LCAO), an approximation introduced by Pauling and Lennard-Jones in the 1920s, corresponds to graph convolutional networks (GCNs) for molecules. However, GCNs involve unnecessary nonlinearity and deep architecture. We also…