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Electronic, redox, and optical property prediction of organic π-conjugated molecules through a hierarchy of machine learning approaches.
Chem Sci. 2022 Nov 17;14(1):203-213. doi: 10.1039/d2sc04676h. eCollection 2022 Dec 21.
Chem Sci. 2022.
PMID: 36605753
Free PMC article.
Optimization framework for patient-specific modeling under uncertainty.
Mineroff J, Pokuri BSS, Ganapathysubramanian B, Krishnamurthy A.
Mineroff J, et al. Among authors: pokuri bss.
Int J Numer Method Biomed Eng. 2023 Feb;39(2):e3665. doi: 10.1002/cnm.3665. Epub 2022 Dec 14.
Int J Numer Method Biomed Eng. 2023.
PMID: 36448192
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Fast inverse design of microstructures via generative invariance networks.
Lee XY, Waite JR, Yang CH, Pokuri BSS, Joshi A, Balu A, Hegde C, Ganapathysubramanian B, Sarkar S.
Lee XY, et al. Among authors: pokuri bss.
Nat Comput Sci. 2021 Mar;1(3):229-238. doi: 10.1038/s43588-021-00045-8. Epub 2021 Mar 25.
Nat Comput Sci. 2021.
PMID: 38183201
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Determination of the Free Energies of Mixing of Organic Solutions through a Combined Molecular Dynamics and Bayesian Statistics Approach.
Li S, Pokuri BSS, Ryno SM, Nkansah A, De'Vine C, Ganapathysubramanian B, Risko C.
Li S, et al. Among authors: pokuri bss.
J Chem Inf Model. 2020 Mar 23;60(3):1424-1431. doi: 10.1021/acs.jcim.9b01113. Epub 2020 Jan 29.
J Chem Inf Model. 2020.
PMID: 31935097
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