Leveraging Legacy Data to Accelerate Materials Design via Preference Learning. - Xiaolin Sun; Zhufeng Hou; Masato Sumita; Shinsuke Ishihara; Ryo Tamura; Koji Tsuda (CoRR, 2019)

QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization. - Masato Sumita; Kei Terayama; Ryo Tamura; Koji Tsuda (J. Chem. Inf. Model., 2022)

Interpretable Fragment-Based Molecule Design with Self-Learning Entropic Population Annealing. - Jiawen Li; Masato Sumita; Ryo Tamura; Koji Tsuda (Adv. Intell. Syst., 2023)

Revealing factors influencing polymer degradation with rank-based machine learning. - Weilin Yuan; Yusuke Hibi; Ryo Tamura; Masato Sumita; Yasuyuki Nakamura; Masanobu Naito; Koji Tsuda (Patterns, 2023)

Molecule Graph Networks with Many-body Equivariant Interactions. - Zetian Mao; Jiawen Li; Chen Liang; Diptesh Das; Masato Sumita; Koji Tsuda (CoRR, 2024)

Qcforever2: Advanced Automation of Quantum Chemistry Computations. - Masato Sumita; Kei Terayama; Shoichi Ishida; Kensuke Suga; Shohei Saito; Koji Tsuda (J. Comput. Chem., 2025)