Machine Learning in Materials Science

120 works

1. Model of high-T c superconductivity in low-coordination semiconductors and polymers

   B. P. Popov, K. D. Tséndin

   ArticlePhase-change materials and chalcogenidesTechnical Physics Letters19980 citations

   ABIABI:AkademIndex/openalex/1998.article.000152

2. Neutron-diffraction analysis of titanium carbide fibers and microtubes formed by self-propagating high temperature synthesis reaction

   Yong Choi, Myung-Whan Hwang, J.S. Lee +1

   Articlenanoparticles nucleation surface interactionsApplied Physics A20020 citations

   ABIABI:AkademIndex/openalex/2002.article.000173

3. Studies around A similar to 100 using binary reactions

   P. H. Regan, A. Yamamoto, Changlong Wu +18

   ArticleOrigins and Evolution of LifeResearch Explorer (The University of Manchester)20030 citations

   ABIABI:AkademIndex/openalex/2003.article.000358

4. Qspr Modeling Organic Compounds Gibb's Free Energy by Weighting of Nearest Neighboring Codes

   Eduardo A. Castro, Alla P. Toropova, Andrey A. Toropov +1

   ArticleComputational Drug Discovery MethodsSSRN Electronic Journal20030 citations

   ABIABI:AkademIndex/openalex/2003.article.000404

5. QSPR modeling of the flory-huggins parameter in terms of polymer "nanosegments"

   I. N. Ruban, Andrey A. Toropov, И. Н. Нургалиев +2

   ArticleMachine Learning in Materials SciencePolymer Science Series B20050 citations

   ABIABI:AkademIndex/openalex/2005.article.000238

6. QSPR MODELING OF METAL HALIDES LATTICE ENTHALPIES

   Eduardo A. Castro, Alla P. Toropova, Andrey A. Toropov +1

   ArticleComputational Drug Discovery MethodsAnales De La Asociacion Quimica Argentina20060 citations

   ABIABI:AkademIndex/openalex/2006.article.000239

7. Monte Carlo simulation in the reaction rate's calculation with neutron-activation method

   Wang Dalun

   ArticleNuclear Physics and ApplicationsChinese Journal of Nuclear Science and Engineering20070 citations

   ABIABI:AkademIndex/openalex/2007.article.000406

8. QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors

   Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati

   ArticleComputational Drug Discovery MethodsMolecular Diversity20090 citations

   ABIABI:AkademIndex/openalex/2009.article.000073

9. QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations

   Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati +1

   ArticleComputational Drug Discovery MethodsMolecular Diversity20090 citations

   ABIABI:AkademIndex/openalex/2009.article.000078

10. InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance

    Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati +2

    ArticleComputational Drug Discovery MethodsEuropean Journal of Medicinal Chemistry20100 citations

    ABIABI:AkademIndex/openalex/2010.article.000064

11. Activation Energy Calculations for Formamide–TiO2 and Formamide–Pt Interactions in the Presence of Water

    Ermuhammad Dushanov, Kholmirzo Kholmurodov, Kenji Yasuoka

    ArticleMolecular Junctions and NanostructuresThe Open Biochemistry Journal20130 citations

    ABIABI:AkademIndex/openalex/2013.article.000272

12. Sensitivity Analysis for a PEM Fuel Cell Model aimed to Optimization

    Enrico Testa, Paolo Maggiore, Lorenzo Pace +1

    ArticleFuel Cells and Related MaterialsPORTO Publications Open Repository TOrino (Politecnico di Torino)20150 citations

    ABIABI:AkademIndex/openalex/2015.article.000225

13. Neutron diffraction study of dehydrogenation of titanium carbohydrides TiC x H y

    I. Khidirov

    ArticleX-ray Diffraction in CrystallographyRussian Journal of Inorganic Chemistry20170 citations

    ABIABI:AkademIndex/openalex/2017.article.000235

14. Predicting the activity and properties of chemicals based on RoBERTa

    Davronov Rifqat Rahimovich, Safarov Ro'zmat Abdiqayum O'g'li, Abdumalikov Shoxrux Qaxramon O'g'li

    ArticleComputational Drug Discovery Methods2021 International Conference on Information Science and Communications Technologies (ICISCT)20210 citations

    ABIABI:AkademIndex/openalex/2021.article.001792

15. Application of transformer model architecture in the new drugs design

    Davronov Rifqat Rahimovich, Abdumalikov Shoxrux Qaxramon O'g'li, Safarov Ro'zmat Abdiqayum O'g'li

    ArticleComputational Drug Discovery Methods2021 International Conference on Information Science and Communications Technologies (ICISCT)20210 citations

    ABIABI:AkademIndex/openalex/2021.article.002014

16. Generative Pre-Training from Molecules

    Sanjar Adilov

    PreprintMachine Learning in Materials ScienceChemRxiv20210 citations

    ABIABI:AkademIndex/openalex/2021.preprint.000001

17. Generative Pre-Training from Molecules

    Sanjar Adilov

    PreprintMachine Learning in Materials Science20210 citations

    ABIABI:AkademIndex/openalex/2021.preprint.000016

18. (Digital Presentation) Highly Efficient and Selective CO₂ Electroreduction to CO on Novel Metal-Nitrogen-Carbon (M-N-C) Catalyst

    Laurent Delafontaine, Alessio Cosenza, Eamonn Murphy +4

    ArticleCO2 Reduction Techniques and CatalystsECS Meeting Abstracts20220 citations

    ABIABI:AkademIndex/openalex/2022.article.008818

19. Main concepts and applications of DFTB approach

    Elyor Berdimurodov, Lei Guo, Abduvali Kholikov +2

    ChapterAdvanced Chemical Physics StudiesElsevier eBooks20230 citations

    ABIABI:AkademIndex/openalex/2023.chapter.000069

20. Structure to Property: Machine Learning Methods for Predicting Electronic Properties of Crystals

    Shokirbek Shermukhamedov, Dilorom Mamurjonova, Thana Maihom +1

    PreprintMachine Learning in Materials ScienceChemRxiv20230 citations

    ABIABI:AkademIndex/openalex/2023.preprint.000024

21. Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

    Fabio Le Piane, Mario Vozza, Matteo Baldoni +1

    ArticleMachine Learning in Materials ScienceBeilstein Journal of Nanotechnology20240 citations

    ABIABI:AkademIndex/openalex/2024.article.000271

22. Enhancing Energy Efficiency and Classification Modeling Through a Combined Approach of LightGBM and Stratified KFold Cross-Validation

    Sushma Kakkar, A. Lakshmi, Anand Deva Durai C +6

    ArticleMachine Learning in Materials ScienceElectric Power Components and Systems20240 citations

    ABIABI:AkademIndex/openalex/2024.article.000311

23. GrapheNet: a deep learning framework for predicting the physical and electronic properties of nanographenes using images

    Tommaso Forni, Matteo Baldoni, Fabio Le Piane +1

    ArticleMachine Learning in Materials ScienceScientific Reports20240 citations

    ABIABI:AkademIndex/openalex/2024.article.001036

24. Theory of size quantization in monolayers of transition metal dichalcogenides

    Voxob Rustamovich Rasulov, Rustam Yavkachovich Rasulov, Mardonbek Kh. Nasirov +2

    Article2D Materials and ApplicationsPhysica Scripta20240 citations

    ABIABI:AkademIndex/openalex/2024.article.002867

25. Identification of biological markers in cancer disease using explainable artificial intelligence

    Muhammad Shahzad, Ruhal Lohana, Khursheed Aurangzeb +5

    ArticleComputational Drug Discovery MethodsInternational Journal of Imaging Systems and Technology20240 citations

    ABIABI:AkademIndex/openalex/2024.article.003380