Compound Virtual Screening by Learning-to-Rank with Gradient Boosting Decision Tree and Enrichment-based Cumulative Gain. - Kairi Furui; Masahito Ohue (CIBCB, 2022)

Faster Lead Optimization Mapper Algorithm for Large-Scale Relative Free Energy Perturbation. - Kairi Furui; Masahito Ohue (CoRR, 2023)

Active learning for energy-based antibody optimization and enhanced screening. - Kairi Furui; Masahito Ohue (CoRR, 2024)

Fastlomap: faster lead optimization mapper algorithm for large-scale relative free energy perturbation. - Kairi Furui; Masahito Ohue (J. Supercomput., 2024)

PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Compound Transformations. - Kairi Furui; Takafumi Shimizu; Yutaka Akiyama; S. Roy Kimura; Yoh Terada; Masahito Ohue (J. Chem. Inf. Model., 2025)

NPGPT: natural product-like compound generation with GPT-based chemical language models. - Koh Sakano; Kairi Furui; Masahito Ohue (J. Supercomput., 2025)