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Successfully fixing the curse of feature-space dimensionality for advanced peptide classification

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00079J, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Mario Negovetić, Erik Otović, Daniela Kalafatovic, Goran MaušaEfficient feature extraction and selection from SMILES format of large AMP and small CAT dataset for ML-based

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InterMat: Accelerating Band Offset Prediction in Semiconductor Interfaces with DFT and Deep Finding out

Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D4DD00031E, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Kamal Choudhary, Kevin GarrityWe introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural

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