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Searching Extreme Mechanical Properties Using Active Machine Learning And Density Functional Theory, Joshua Ojih

Theses and Dissertations

Materials with extreme mechanical properties leads to future technological advancements. However, discovery of these materials is non-trivial. The use of machine learning (ML) techniques and density functional theory (DFT) calculation for structure properties prediction has helped to the discovery of novel materials over the past decade. ML techniques are highly efficient, but less accurate and density functional theory (DFT) calculation is highly accurate, but less efficient. We proposed a technique to combine ML methods and DFT calculations in discovering new materials with desired properties. This combination improves the search for materials because it combines the efficiency of ML and the …