TRIOMPHE: Transcriptome-Based Inference and Generation of Molecules with Desired Phenotypes by Machine Learning. - Kazuma Kaitoh; Yoshihiro Yamanishi (J. Chem. Inf. Model., 2021)

Transformer-based Objective-reinforced Generative Adversarial Network to Generate Desired Molecules. - Chen Li 027; Chikashige Yamanaka; Kazuma Kaitoh; Yoshihiro Yamanishi (IJCAI, 2022)

Scaffold-Retained Structure Generator to Exhaustively Create Molecules in an Arbitrary Chemical Space. - Kazuma Kaitoh; Yoshihiro Yamanishi (J. Chem. Inf. Model., 2022)