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  1. 1
    Unlocking the structural, vibrational, electronic, optical and thermoelectric properties of K2X (X=S, Se, Te) monolayers via DFT and ML

    Unlocking the structural, vibrational, electronic, optical and thermoelectric properties of K2X (X=S, Se, Te) monolayers via DFT and ML by G. Sneha, R.D. Eithiraj

    Published 2025-09-01
    “…AFLOW-PLMF model was deployed for the electronic band gap value predictions. Machine learning algorithms namely Decision Tree Regressor and Gradient Boosting Regressor out-performs the other ML models with least root mean square error (RMSE) and accurate R2 values. …”
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  2. 2
    Newly synthesized 1-butyl-3-methylimidazolium p-toluenesulfonate ionic liquid for acid corrosion of API 5L X70 steel: Experimental, DFT/MD-simulation, statistical and machine learning predictions

    Newly synthesized 1-butyl-3-methylimidazolium p-toluenesulfonate ionic liquid for acid corrosion of API 5L X70 steel: Experimental, DFT/MD-simulation, statistical and machine learn... by Daniel Iheanacho Udunwa, Okechukwu Dominic Onukwuli, Simeon Chukwudozie Nwanonenyi, Callistus Nonso Ude, Innocent Okechi Arukalam, Remy Uche

    Published 2025-01-01
    “…Statistical technique (response surface methodology (RSM)), artificial neural network-genetic algorithm (ANN-GA), and adaptive neural fuzzy inference system-genetic algorithm (ANFIS-GA) were deployed as an optimization instrument to forecast the percentage inhibition efficiency (% η). …”
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