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

De Novo Generation of Chemical Structures of Inhibitor and Activator Candidates for Therapeutic Target Proteins by a Transformer-Based Variational Autoencoder and Bayesian Optimization. - Yuki Matsukiyo; Chikashige Yamanaka; Yoshihiro Yamanishi (J. Chem. Inf. Model., 2024)