Gx2Mol: De Novo Generation of Hit-like Molecules from Gene Expression Profiles via Deep Learning. - Chen Li; Yuki Matsukiyo; Yoshihiro Yamanishi (CoRR, 2024)

Transcriptionally Conditional Recurrent Neural Network for De Novo Drug Design. - Yuki Matsukiyo; Atsushi Tengeiji; Chen Li 027; Yoshihiro Yamanishi (J. Chem. Inf. Model., 2024)

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)