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 · 259 citations · Full text

Black-Box Optimization for Automated Discovery

Kei Terayama, Masato Sumita, Ryo Tamura et al. · Accounts of Chemical Research · 2021 · 127 citations

Artificial Intelligence, Engineering, Machine Learning +19

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 · 91 citations

Geometric Learning, Reaction Prediction, Engineering +13

Bayesian optimization package: PHYSBO

Yuichi Motoyama, Ryo Tamura, Kazuyoshi Yoshimi et al. · Computer Physics Communications · 2022 · 82 citations · Full text

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

Shigeyuki Matsumoto, Shoichi Ishida, Mitsugu Araki et al. · Nature Machine Intelligence · 2021 · 81 citations · Full text

Cryo-em Maps, Structural Bioinformatics, Protein Folding +12