On the equivalence of molecular graph convolution and molecular wave function with poor basis set. - Masashi Tsubaki; Teruyasu Mizoguchi (NeurIPS, 2020)

Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning. - Masashi Tsubaki; Teruyasu Mizoguchi (CoRR, 2020)

Quantification of the Properties of Organic Molecules Using Core-Loss Spectra as Neural Network Descriptors. - Kakeru Kikumasa; Shin Kiyohara; Kiyou Shibata; Teruyasu Mizoguchi (Adv. Intell. Syst., 2022)

A brute-force code searching for cell of non-identical displacement for CSL grain boundaries and interfaces. - Yaoshu Xie; Kiyou Shibata; Teruyasu Mizoguchi (Comput. Phys. Commun., 2022)

Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers. - Izumi Takahara; Kiyou Shibata; Teruyasu Mizoguchi (CoRR, 2024)