Data mining for materials science
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Updated
Jul 27, 2026 - HTML
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Inverse catalyst design with GP surrogates and multi-objective BO. Validated on published propane-dehydrogenation data: recovers Ga-Mo top-yield and Mg-modified low-deactivation families.
materials-informatics gradio gaussian-processes bayesian-optimization gpytorch botorch matminer inverse-design catalyst-design propane-dehydrogenation
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Jul 2, 2026 - Python
Data-variance capture ability of Composition-descriptors while predicting the band gap (primarily semiconductor family choosen)
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Apr 13, 2026 - Python
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