89 citations · 230 across the 9 of their papers we have counts for
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cs.LG2020★ 5 cited
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…
physics.chem-ph2020★ 89 cited
Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning
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). Although this predict…
cond-mat.mtrl-sci2020
Local thickness and composition measurements from scanning convergent-beam electron diffraction of a binary non-crystalline material obtained by a pixelated detector
K. Nakazawa, K. Mitsuishi, K. Shibata +2
We measured the local composition and thickness of SiO2-based glass material from diffraction. By using four dimensional scanning transmission electron microscopy (4D-STEM), we obt…