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Machine learning assisted crystal structure prediction made simple
Open Access Review 29 Sep 2024
DOI: 10.20517/jmi.2024.18
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Applications of machine learning method in high-performance materials design: a review
Open Access Review 26 Sep 2024
DOI: 10.20517/jmi.2024.15
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Data-driven exploration and first-principles analysis of perovskite material
Open Access Research Article 25 Sep 2024
DOI: 10.20517/jmi.2024.20
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Borides as promising M2AX phase materials with high elastic modulus using machine learning and optimization
Open Access Research Article 26 Aug 2024
DOI: 10.20517/jmi.2024.17
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A new framework for predicting tensile stress of natural rubber based on data augmentation and molecular dynamics simulation data
Open Access Research Article 18 Aug 2024
DOI: 10.20517/jmi.2024.11
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A deep neural network potential model for transition metal diborides
Open Access Research Article 11 Aug 2024
DOI: 10.20517/jmi.2024.14
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Lithium-ion battery health prognosis via electrochemical impedance spectroscopy using CNN-BiLSTM model
Open Access Research Article 26 Jun 2024
DOI: 10.20517/jmi.2024.09
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Thermal stability prediction of copolymerized polyimides via an interpretable transfer learning model
Open Access Research Article 16 Jun 2024
DOI: 10.20517/jmi.2024.13
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Data-driven strategy for bandgap database construction of perovskites and the potential segregation study
Open Access Research Article 27 May 2024
DOI: 10.20517/jmi.2024.10
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Theoretical design of dendrite-free zinc anode through intrinsic descriptors from symbolic regression
Open Access Research Article 26 May 2024
DOI: 10.20517/jmi.2023.42
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Searching new cocrystal structures of CL-20 and HMX via evolutionary algorithm and machine learning potential
Open Access Research Article 21 May 2024
DOI: 10.20517/jmi.2023.37
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Local environment interaction-based machine learning framework for predicting molecular adsorption energy
Open Access Research Article 29 Mar 2024
DOI: 10.20517/jmi.2023.41
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Clustering molecular energy landscapes by adaptive network embedding
Open Access Research Article 26 Mar 2024
DOI: 10.20517/jmi.2023.40
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Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm
Open Access Research Article 1 Mar 2024
DOI: 10.20517/jmi.2023.33
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High hydrogen evolution activities of dual-metal atoms incorporated N-doped graphenes achieved by coordination regulation
Open Access Research Article 2 Jan 2024
DOI: 10.20517/jmi.2023.34
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Computational design of spatially confined triatomic catalysts for nitrogen reduction reaction
Open Access Research Article 20 Dec 2023
DOI: 10.20517/jmi.2023.35
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Investigation of dual atom doped single-layer MoS2 for electrochemical reduction of carbon dioxide by first-principle calculations and machine-learning
Open Access Research Article 20 Nov 2023
DOI: 10.20517/jmi.2023.29
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Regulating the electrocatalytic performance for nitrogen reduction reaction by tuning the N contents in Fe3@NxC20-x (x = 0~4): a DFT exploration
Open Access Research Article 2 Nov 2023
DOI: 10.20517/jmi.2023.32
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