| Scaffold-Hopped Compound Identification by Ligand-Based Approaches with a Prospective Affinity Test I Maeda, S Tamura, Y Ogura, T Serizawa, T Shimada, R Kunimoto, ... Journal of Chemical Information and Modeling, 2024 | | 2024 |
| Multiple comonomer concentrations prediction from FTIR spectra with quantum chemistry-based interpretation A Wakiuchi, S Jasial, S Asano, R Hashizume, M Hatanaka, Y Ohnishi, ... MRS Communications, 1-6, 2024 | | 2024 |
| Bayesian optimization of radical polymerization reactions in a flow synthesis system S Takasuka, S Ito, S Oikawa, Y Harashima, T Takayama, A Nag, ... | | 2024 |
| Designing Heat-Resistant and Moldable Polyester Resin by the Integration of Machine Learning Models with Expert Knowledge F Zhang, T Miyao, Y Izumiya, CH Chen, K Funatsu ACS Applied Polymer Materials 6 (8), 4579-4586, 2024 | | 2024 |
| Generalizability Improvement of Interpretable Symbolic Regression Models for Quantitative Structure–Activity Relationships R Shirasawa, K Takaki, T Miyao ACS omega 9 (8), 9463-9474, 2024 | | 2024 |
| NuclSeg: nuclei segmentation using semi-supervised stain deconvolution H Wang, J Yang, R Katayama, M Matsusaki, T Miyao, J Zhou Proceedings of the 5th ACM International Conference on Multimedia in Asia, 1-6, 2023 | | 2023 |
| Interface State Density Prediction between an Insulator and a Semiconductor by Gaussian Process Regression Models for a Modified Process K Matsunaga, T Harada, S Harada, A Sato, S Terai, M Uenuma, T Miyao, ... ACS omega 8 (30), 27458-27466, 2023 | | 2023 |
| Composition Regulation by Flow Copolymerization of Methyl Methacrylate and Glycidyl Methacrylate with Free Radical Method A Wakiuchi, S Takasuka, S Asano, R Hashizume, A Nag, M Hatanaka, ... Macromolecular Materials and Engineering 308 (6), 2200626, 2023 | 1 | 2023 |
| Chemometrics approach based on wavelet transforms for the estimation of monomer concentrations from FTIR spectra A Wakiuchi, S Jasial, S Asano, R Hashizume, M Hatanaka, Y Ohnishi, ... ACS omega 8 (22), 19781-19788, 2023 | 3 | 2023 |
| Large-scale prediction of activity cliffs using machine and deep learning methods of increasing complexity S Tamura, T Miyao, J Bajorath Journal of Cheminformatics 15 (1), 4, 2023 | 12 | 2023 |
| Critical Assessment of Generative Models for de Novo Molecular Structure Generation T Miyao Journal of Computer Aided Chemistry 23, 1-7, 2023 | | 2023 |
| Extrapolation performance improvement by quantum chemical calculations for machine-learning-based predictions of flow-synthesized binary copolymers S Takasuka, S Oikawa, T Yoshimura, S Ito, Y Harashima, T Takayama, ... Digital Discovery 2 (3), 809-818, 2023 | 3 | 2023 |
| Screening and Validation of Odorants against Influenza A Virus Using Interpretable Regression Models S Jasial, J Hu, T Miyao, Y Hirama, S Onishi, R Matsui, K Osaki, K Funatsu ACS Pharmacology & Translational Science 6 (1), 139-150, 2022 | 2 | 2022 |
| Symbolic regression for the interpretation of quantitative structure-property relationships K Takaki, T Miyao Artificial Intelligence in the Life Sciences 2, 100046, 2022 | 5 | 2022 |
| Extended Connectivity Fingerprints as a Chemical Reaction Representation for Enantioselective Organophosphorus-Catalyzed Asymmetric Reaction Prediction R Asahara, T Miyao ACS omega 7 (30), 26952-26964, 2022 | 16 | 2022 |
| Mechanism assay of interaction between blood vessels-near infrared probe and cell surface marker proteins of endothelial cells MAA Sisak, F Louis, T Miyao, SH Lee, YT Chang, M Matsusaki Materials Today Bio 15, 100332, 2022 | 1 | 2022 |
| Visualization of Topological Pharmacophore Space with Graph Edit Distance H Nakano, T Miyao ACS omega 7 (16), 14057-14068, 2022 | 1 | 2022 |
| Ligand-based approaches to activity prediction for the early stage of structure–activity–relationship progression I Maeda, A Sato, S Tamura, T Miyao Journal of Computer-Aided Molecular Design 36 (3), 237-252, 2022 | 1 | 2022 |
| Governing factors for carbon nanotube dispersion in organic solvents estimated by machine learning Y Nonoguchi, T Miyao, C Goto, T Kawai, K Funatsu Advanced Materials Interfaces 9 (7), 2101723, 2022 | 11 | 2022 |
| Prediction of Reaction Yield for Buchwald‐Hartwig Cross‐coupling Reactions Using Deep Learning A Sato, T Miyao, K Funatsu Molecular Informatics 41 (2), 2100156, 2022 | 16 | 2022 |
