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Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra.
Ghosh K, Stuke A, Todorović M, Jørgensen PB, Schmidt MN, Vehtari A, Rinke P. Ghosh K, et al. Among authors: todorovic m. Adv Sci (Weinh). 2019 Jan 29;6(9):1801367. doi: 10.1002/advs.201801367. eCollection 2019 May 3. Adv Sci (Weinh). 2019. PMID: 31065514 Free PMC article.
Efficient Amino Acid Conformer Search with Bayesian Optimization.
Fang L, Makkonen E, Todorović M, Rinke P, Chen X. Fang L, et al. Among authors: todorovic m. J Chem Theory Comput. 2021 Mar 9;17(3):1955-1966. doi: 10.1021/acs.jctc.0c00648. Epub 2021 Feb 12. J Chem Theory Comput. 2021. PMID: 33577313 Free PMC article.
Molecular Conformer Search with Low-Energy Latent Space.
Guo X, Fang L, Xu Y, Duan W, Rinke P, Todorović M, Chen X. Guo X, et al. Among authors: todorovic m. J Chem Theory Comput. 2022 Jul 12;18(7):4574-4585. doi: 10.1021/acs.jctc.2c00290. Epub 2022 Jun 13. J Chem Theory Comput. 2022. PMID: 35696366 Free PMC article.
283 results