Sumita M - Search Results

1

QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization.

Sumita M, Terayama K, Tamura R, Tsuda K. Sumita M, et al. J Chem Inf Model. 2022 Sep 26;62(18):4427-4434. doi: 10.1021/acs.jcim.2c00812. Epub 2022 Sep 8. J Chem Inf Model. 2022. PMID: 36074116 Free PMC article.

2

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies.

Sumita M, Yang X, Ishihara S, Tamura R, Tsuda K. Sumita M, et al. ACS Cent Sci. 2018 Sep 26;4(9):1126-1133. doi: 10.1021/acscentsci.8b00213. Epub 2018 Aug 20. ACS Cent Sci. 2018. PMID: 30276245 Free PMC article.

3

Pushing property limits in materials discovery via boundless objective-free exploration.

Terayama K, Sumita M, Tamura R, Payne DT, Chahal MK, Ishihara S, Tsuda K. Terayama K, et al. Among authors: sumita m. Chem Sci. 2020 May 28;11(23):5959-5968. doi: 10.1039/d0sc00982b. eCollection 2020 Jun 21. Chem Sci. 2020. PMID: 32832058 Free PMC article.

4

NMR-TS: de novo molecule identification from NMR spectra.

Zhang J, Terayama K, Sumita M, Yoshizoe K, Ito K, Kikuchi J, Tsuda K. Zhang J, et al. Among authors: sumita m. Sci Technol Adv Mater. 2020 Jul 30;21(1):552-561. doi: 10.1080/14686996.2020.1793382. Sci Technol Adv Mater. 2020. PMID: 32939179 Free PMC article.

5

Black-Box Optimization for Automated Discovery.

Terayama K, Sumita M, Tamura R, Tsuda K. Terayama K, et al. Among authors: sumita m. Acc Chem Res. 2021 Mar 16;54(6):1334-1346. doi: 10.1021/acs.accounts.0c00713. Epub 2021 Feb 26. Acc Chem Res. 2021. PMID: 33635621 Free article.

6

Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box Optimization.

Terayama K, Sumita M, Katouda M, Tsuda K, Okuno Y. Terayama K, et al. Among authors: sumita m. J Chem Theory Comput. 2021 Aug 10;17(8):5419-5427. doi: 10.1021/acs.jctc.1c00301. Epub 2021 Jul 14. J Chem Theory Comput. 2021. PMID: 34261321 Free article.

7

Integrating Incompatible Assay Data Sets with Deep Preference Learning.

Sun X, Tamura R, Sumita M, Mori K, Terayama K, Tsuda K. Sun X, et al. Among authors: sumita m. ACS Med Chem Lett. 2021 Dec 29;13(1):70-75. doi: 10.1021/acsmedchemlett.1c00439. eCollection 2022 Jan 13. ACS Med Chem Lett. 2021. PMID: 35047110 Free PMC article.

8

De novo creation of a naked eye-detectable fluorescent molecule based on quantum chemical computation and machine learning.

Sumita M, Terayama K, Suzuki N, Ishihara S, Tamura R, Chahal MK, Payne DT, Yoshizoe K, Tsuda K. Sumita M, et al. Sci Adv. 2022 Mar 11;8(10):eabj3906. doi: 10.1126/sciadv.abj3906. Epub 2022 Mar 9. Sci Adv. 2022. PMID: 35263133 Free PMC article.

9

Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring.

Fujita T, Terayama K, Sumita M, Tamura R, Nakamura Y, Naito M, Tsuda K. Fujita T, et al. Among authors: sumita m. Sci Technol Adv Mater. 2022 Jun 1;23(1):352-360. doi: 10.1080/14686996.2022.2075240. eCollection 2022. Sci Technol Adv Mater. 2022. PMID: 35693890 Free PMC article.

10

Koopmans' Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules.

Terayama K, Osaki Y, Fujita T, Tamura R, Naito M, Tsuda K, Matsui T, Sumita M. Terayama K, et al. Among authors: sumita m. J Chem Theory Comput. 2023 Oct 10;19(19):6770-6781. doi: 10.1021/acs.jctc.3c00764. Epub 2023 Sep 20. J Chem Theory Comput. 2023. PMID: 37729470

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