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Towards mechanical performance paradox and behind thermo-kinetic origins of aluminum alloys with additional solutes (X = Mg, Cu and Si) from atomistic simulations
Open Access Research Article 12 Feb 2025
DOI: 10.20517/jmi.2024.68
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Design of Fe2Mo@γ-GDY triatomic catalyst for electrocatalytic urea synthesis of N2 and CO: a theoretical study
Open Access Research Article 12 Feb 2025
DOI: 10.20517/jmi.2024.49
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AI in single-atom catalysts: a review of design and applications
Open Access Review 11 Feb 2025
DOI: 10.20517/jmi.2024.78
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An optimized strategy for density prediction of intermetallics across varied crystal structures via graph neural network
Open Access Research Article 9 Feb 2025
DOI: 10.20517/jmi.2024.76
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Improved hardness prediction for reduced-activation high-entropy alloys by incorporating symbolic regression and domain adaptation on small datasets
Open Access Research Article 7 Feb 2025
DOI: 10.20517/jmi.2024.71
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Interpretable model of dielectric constant for rational design of microwave dielectric materials: a machine learning study
Open Access Research Article 7 Feb 2025
DOI: 10.20517/jmi.2024.75
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AI-driven design of fluorine-free polymers for sustainable and high-performance anion exchange membranes
Open Access Research Article 15 Jan 2025
DOI: 10.20517/jmi.2024.69
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A new simple and efficient molecular descriptor for the fast and accurate prediction of log P
Open Access Research Article 15 Jan 2025
DOI: 10.20517/jmi.2024.61
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Superior single-atom and single-cluster catalysts towards electrocatalytic nitrogen reduction reactions: a theoretical perspective
Open Access Review 12 Jan 2025
DOI: 10.20517/jmi.2024.74
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Predicting stacking fault energy in austenitic stainless steels via physical metallurgy-based machine learning approaches
Open Access Research Article 7 Jan 2025
DOI: 10.20517/jmi.2024.70
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Discovering polyimides and their composites with targeted mechanical properties through explainable machine learning
Open Access Research Article 3 Jan 2025
DOI: 10.20517/jmi.2024.59
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Large language models enabled intelligent microstructure optimization and defects classification of welded titanium alloys
Open Access Research Article 30 Dec 2024
DOI: 10.20517/jmi.2024.64
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Machine learning enhanced characterization and optimization of photonic cured MAPbI3 for efficient perovskite solar cells
Open Access Research Article 30 Dec 2024
DOI: 10.20517/jmi.2024.72
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Transformative strategies in photocatalyst design: merging computational methods and deep learning
Open Access Review 30 Dec 2024
DOI: 10.20517/jmi.2024.48
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Efficient prediction of potential energy surface and physical properties with Kolmogorov-Arnold Networks
Open Access Research Article 27 Dec 2024
DOI: 10.20517/jmi.2024.46
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N-heterocyclic carbene coordinated single atom catalysts on C2N for enhanced nitrogen reduction
Open Access Research Article 27 Dec 2024
DOI: 10.20517/jmi.2024.65
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Exploring phase transitions in CdSe: a machine learning and swarm intelligence approach
Open Access Research Article 25 Dec 2024
DOI: 10.20517/jmi.2024.45
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Identifying determinants of γ' phase coarsening behavior in Co/CoNi-based superalloys with explainable artificial intelligence (XAI)
Open Access Research Article 25 Dec 2024
DOI: 10.20517/jmi.2024.57
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