MPhil Project at QUT: Convolutional Neural Networks and Volcano Plots: Screening and Prediction of Two-Dimensional Single-Atom Catalysts
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Updated
Mar 16, 2025 - TeX
MPhil Project at QUT: Convolutional Neural Networks and Volcano Plots: Screening and Prediction of Two-Dimensional Single-Atom Catalysts
Screen high entropy alloys(HEA) as electrocatalyst for ORR, by using regression model to predict the *OH absorbation energy.And feature engineering is also used to data augment.
Notebook for calculating adsorption energy from the total energies in OC22 dataset.
<It's part of the Lubricant Brain project.> Multimodal Attention Network for MOLecular property prediction (MANmol); 2) Adsorption energy dataset of 13320 organic compounds(AEdata); 3) 376 million Organic Compounds SMILES dataset(OCSmi).
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