Kei Terayama

ChemTS: an efficient python library for <i>de novo</i> molecular generation

Xiufeng Yang, Jinzhe Zhang, Kazuki Yoshizoe et al. · Science and Technology of Advanced Materials · 2017 · 269 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16

Black-Box Optimization for Automated Discovery

Kei Terayama, Masato Sumita, Ryo Tamura et al. · Accounts of Chemical Research · 2021 · 134 citations

Natural Sciences, Chemistry, Materials Science +9

Prediction and Interpretable Visualization of Retrosynthetic Reactions Using Graph Convolutional Networks

Shoichi Ishida, Kei Terayama, Ryosuke Kojima et al. · Journal of Chemical Information and Modeling · 2019 · 93 citations

Computing, Chemistry, Visualization +15

Bayesian optimization package: PHYSBO

Yuichi Motoyama, Ryo Tamura, Kazuyoshi Yoshimi et al. · Computer Physics Communications · 2022 · 92 citations · Full text

Computing, Computer Science, Machine Learning +10

Extraction of protein dynamics information from cryo-EM maps using deep learning

Shigeyuki Matsumoto, Shoichi Ishida, Mitsugu Araki et al. · Nature Machine Intelligence · 2021 · 83 citations · Full text

Life Sciences, Biochemistry, Bioinformatics +15