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RESEARCH PAPER · Journal of Chemical Information and Modeling · 2021

Machine Learning Meets with Metal Organic Frameworks for Gas Storage and Separation

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Machine Learning Meets with Metal Organic Frameworks for Gas Storage and SeparationOriginalA novel 3D terbium metal–organic framework as a heterogeneous Lewis acid catalyst for the cyanosilylation of aldehyde14Crystalline sponge X-ray analysis coupled with supercritical fluid chromatography: a novel analytical platform for the rapid separation, isolation, and characterization of analytes3Topological methods for analysis and design of coordination polymers50Applied Machine Learning for Developing Next‐Generation Functional Materials72Environmental Applications of Metal−Organic Frameworks1Parametrization of Nonbonded Force Field Terms for Metal–Organic Frameworks Using Machine Learning Approach17Combining crystal graphs and domain knowledge in machine learning to predict metal-organic frameworks performance in methane adsorption50A New Machine Learning Framework for Efficient MOF Discovery: Application to Hydrogen Storage3Application of transfer learning to predict diffusion properties in metal–organic frameworks18Data mining for predicting gas diffusivity in zeolitic-imidazolate frameworks (ZIFs)26Electrochemical activation of CO 2 by MOF-(Fe, Ni, Mn) derivatives of 5-aminoisophthalic acid and the thiazole group influence on its catalytic activity3Nanochannel-based {BaZn}–organic framework for catalytic activity on the cycloaddition reaction of epoxides with CO 2 and deacetalization-Knoevenagel condensation19Research progress in metal–organic frameworks (MOFs) in CO 2 capture from post-combustion coal-fired flue gas: characteristics, preparation, modification and applications142Introducing artificial MOFs for improved machine learning predictions: Identification of top-performing materials for methane storage19Chemistry-Encoded Convolutional Neural Networks for Predicting Gaseous Adsorption in Porous Materials52Innovative Separations Research and Development Needs for Advanced Fuel Cycles9Identification of optimal metal-organic frameworks by machine learning: Structure decomposition, feature integration, and predictive modeling43Importance of Crystalline and Microporous Structures of MOFs for Application to Petrochemical and Related Processes3A nanocaged cadmium-organic framework with high catalytic activity on the chemical fixation of CO2 and deacetalization-knoevenagel condensation31Accelerated discovery of porous materials for carbon capture by machine learning: A review19Graph neural network predictions of metal organic framework CO 2 adsorption properties93Metal–Organic Framework-Based Materials for Adsorption and Detection of Uranium(VI) from Aqueous Solution138High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration190Integrated metal‐organic framework ( MOF ) and pressure/vacuum swing adsorption process design: MOF matching24Systematic Exploration of a Catalytic Metal–Organic Framework/Polyurethane Composite for Medical Device Applications: Effects of MOF Particle Size, MOF Loading, and Polymer Concentration on Composite Material Activity13A neural recommender system for efficient adsorbent screening7Application of Fiber Biochar–MOF Matrix Composites in Electrochemical Energy Storage21Superhydrophobic Self-Cleaning Composite of a Metal–Organic Framework with Polypropylene Fabric for Efficient Removal of Oils from Oil–Water Mixtures and Emulsions38Synthesis and Shaping of Functionalized Microporous Materials for the Catalytic Transformation of Monosaccharides0Recent Advances in the Development of Metal–Organic Frameworks for Propylene and Propane Separation49Combining Machine Learning and Molecular Simulations to Unlock Gas Separation Potentials of MOF Membranes and MOF/Polymer MMMs152X-ray Diffraction and Molecular Simulations in the Study of Metal–Organic Frameworks for Membrane Gas Separation13Machine-learning-based prediction of hydrogen adsorption capacity at varied temperatures and pressures for MOFs adsorbents51Titanium‐based metal‐organic framework MIL‐125(Ti) for the highly selective isolation and purification of immunoglobulin G from human serum6MOF‐Based Chemiresistive Gas Sensors: Toward New Functionalities410GCMC and electronic evaluation of pesticide capture by IRMOF systems9Reproducible sorbent materials foundry for carbon capture at scale4Deep Learning Models for Predicting Gas Adsorption Capacity of Nanomaterials45Computational discovery of Metal–Organic Frameworks for sustainable energy systems: Open challenges9MOFTransformer: A Multi-modal Pre-training Transformer for Universal Transfer Learning in Metal-Organic Frameworks0Engineering a Series of Isoreticular Pillared Layer Ultramicroporous MOFs for Gas and Vapor Uptake11Evaluation and screening of porous materials containing fluorine for carbon dioxide capture and separation8Machine Learning in the Development of Adsorbents for Clean Energy Application and Greenhouse Gas Capture46A Self-Evolutionary Methodology for Reverse Design of Novel MOFs9Uncovering the optimal pyrolysis temperature of NH2-MIL-88B-derived FeOX/Fe@porous carbon composites for the ultrasensitive electrochemical detection of baicalin in natural plant samples51A Novel Instantaneous Self-Assembled Hollow MOF-Derived Nanodrug for Microwave Thermo-Chemotherapy in Triple-Negative Breast Cancer11Connecting the dots for fundamental understanding of structure–photophysics–property relationships of COFs, MOFs, and perovskites using a Multiparticle Holstein Formalism9A Doubly Interpenetrated Cu(II)‐based Metal‐Organic Framework as a Heterogeneous Catalyst for the ipso‐Hydroxylation of Arylboronic Acids9A State-of-the-Art of Metal-Organic Frameworks for Chromium Photoreduction vs. Photocatalytic Water Remediation24Multi-Scale Computer-Aided Design of Covalent Organic Frameworks for CO 2 Capture in Wet Flue Gas24Strategies for designing metal–organic frameworks with superprotonic conductivity72A reliable QSPR model for predicting drug release rate from metal–organic frameworks: a simple and robust drug delivery approach8Advancing CH 4 /H 2 separation with covalent organic frameworks by combining molecular simulations and machine learning35Machine Learning for Predicting Gas Adsorption Capacities of Metal Organic Framework3RETRACTED: Fabrication and Characterization of Nanoscale Metal-Organic Frameworks (MOFs) for Gas Storage and Separation4The Application of Novel Functional Materials to Machine Learning0The future of metal–organic frameworks and covalent organic frameworks: rational synthesis and customized applications35Understanding the influence of secondary building units on the thermal conductivity of metal–organic frameworks via high-throughput computational screening9MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials111Machine Learning‐Aided Discovery of Nanoporous Materials for Energy‐ and Environmental‐Related Applications4Analysis and evaluation of machine learning applications in materials design and discovery33MOFormer: Self-Supervised Transformer Model for Metal–Organic Framework Property Prediction163Automated Graph Neural Networks Accelerate the Screening of Optoelectronic Properties of Metal–Organic Frameworks18Bifunctional Zn Coordination Polymers for High-Performance Fluorescence Turn-On Detection of l -Glutamate and Adsorption of Malachite Green in Aqueous Medium11Bismuth Coordination Polymers with Fluorinated Linkers: Aqueous Stability, Bivolatility, and Adsorptive Behavior4Machine learning accelerates the investigation of targeted MOFs: Performance prediction, rational design and intelligent synthesis94A multi-modal pre-training transformer for universal transfer learning in metal–organic frameworks208Coordination Frameworks Containing Flexible Long-Spanning Dipyridine Ligands and Aromatic Dicarboxylic Ligands Bridged Cobalt(II)/Nickel(II): Syntheses, Structures, UV–Vis DRS and Magnetic Properties3Recent advances in computational modeling of MOFs: From molecular simulations to machine learning217Bismuth-Polyoxocation Coordination Networks: Controlling Nuclearity and Dimension-Dependent Photocatalysis12Metal-organic frameworks meet Uni-MOF: a revolutionary gas adsorption detector2Artificial intelligence enabled carbon capture: A review77Metal-organic frameworks meet Uni-MOF: a transformer-based gas adsorption detector1Analyzing of metal organic frameworks performance in CH4 adsorption using machine learning techniques: A GBRT model based on small training dataset33Membrane Science Meets Machine Learning: Future and Potential Use in Assisting Membrane Material Design and Fabrication52Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields13High-throughput and machine learning approaches for the discovery of metal organic frameworks18Identification and analysis of the actual research issue of "Digital transformation of the oil and gas sector"0Materials cartography: A forward-looking perspective on materials representation and devising better maps13Untitled work0High-Throughput Computational Screening and Machine Learning Model for Accelerated Metal–Organic Frameworks Discovery in Toluene Vapor Adsorption26Zn(II)-Based Mixed-Ligand-Bearing Coordination Polymers as Multi-Responsive Fluorescent Sensors for Detecting Dichromate, Iodide, Nitenpyram, and Imidacloprid20A large-scale screening of metal-organic frameworks for iodine capture combining molecular simulation and machine learning16Unified roadmap for ZIF-8 Nucleation and Growth: Machine Learning Analysis of Synthetic Variables and their Impact on Particle Size and Morphology2Prediction of Specific Surface Area of Metal-Organic Frameworks by Graph Kernels0Active Learning for Adsorption Simulations: Evaluation, Criteria Analysis, and Recommendations for Metal–Organic Frameworks20Research progress of metal-organic frameworks-based materials for CO2 capture and CO2-to-alcohols conversion65Equation of state predictions for ScF3 and CaZrF6 with neural network-driven molecular dynamics4DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials92Advances in data‐assisted high‐throughput computations for material design112Transmission Porosimetry Study on High‐quality Zr‐fum‐MOF Thin Films1On the shoulders of high-throughput computational screening and machine learning: Design and discovery of MOFs for H2 storage and purification46Machine Learning-Assisted Low-Dimensional Electrocatalysts Design for Hydrogen Evolution Reaction207Host–guest interactions in framework materials: Insight from modeling28Application of machine learning in MOFs for gas adsorption and separation31Machine learning aided computational exploration of metal–organic frameworks with open Cu sites for the effective separation of hydrogen isotopes9MOF-GRU: A MOFid-Aided Deep Learning Model for Predicting the Gas Separation Performance of Metal–Organic Frameworks20Metal‐Organic Framework (MOF)‐Based Clean Energy Conversion: Recent Advances in Unlocking its Underlying Mechanisms60Drug delivery system tailoring via metal-organic framework property prediction using machine learning: A disregarded approach20Advances and Applications of Metal‐Organic Frameworks (MOFs) in Emerging Technologies: A Comprehensive Review426Advances in metal-organic frameworks for efficient hydrogen storage0Connectivity stepwise derivation (CSD) method: a generic chemical structure information extraction method for the full step matrix3Deep learning-based recommendation system for metal–organic frameworks (MOFs)15Density functional theory–based molecular modeling for metal-organic frameworks0Metal-organic frameworks for biosensing application1Porosity control in pillar-layered MOF architectures: hydrogen bonding in amino-functionalized 2-D layers3Unifying Mixed Gas Adsorption in Molecular Sieve Membranes and Mofs Using Machine Learning1Two-in-one: Proton-conductive and luminescence properties of one strontium(II)-organic framework bearing imidazole dicarboxylate4A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture104Informative Training Data for Efficient Property Prediction in Metal–Organic Frameworks by Active Learning33Prediction of specific surface area of metal–organic frameworks by graph kernels2A comprehensive transformer-based approach for high-accuracy gas adsorption predictions in metal-organic frameworks122Selective Adsorption of Hg(II) Ions Using Functionalized Zr Mixed-Linker MOFs22The bottleneck and innovation key of MEMS-based metal oxide semiconductors gas sensor for petrochemical industry33WS24: A diverse data set for predicting metal-organic framework stability in water and harsh environments with data-driven models2New Benchmark Metal-Organic Framework for Ambient Hydrogen Storage: MOF-20871WS24: A diverse data set for predicting metal-organic framework stability in water and harsh environments with data-driven models1High-Throughput Screening of Covalent Organic Frameworks for Carbon Capture Using Machine Learning78Transfer learning-assisted computational screening of metal-organic frameworks and covalent-organic frameworks for the separation of Xe/Kr noble gas17Machine learning: An accelerator for the exploration and application of advanced metal-organic frameworks46Combining machine learning and metal–organic frameworks research: Novel modeling, performance prediction, and materials discovery76Recent hydrogen production strategies: Recent advances in electrocatalysis25Multiscale Modeling of Physical Properties of Nanoporous Frameworks: Predicting Mechanical, Thermal, and Adsorption Behavior15Machine learning-assisted high-throughput screening of MOFs for efficient adsorption and separation of CF4/N230Unified Roadmap for ZIF-8 Nucleation and Growth: Machine Learning Analysis of Synthetic Variables and Their Impact on Particle Size and Morphology48ChatMOF: an artificial intelligence system for predicting and generating metal-organic frameworks using large language models236New Multifunctional Materials for Potential Applications in Molecular Electronics and Spintronics0Different applications of machine learning approaches in materials science and engineering: Comprehensive review68Unifying mixed gas adsorption in molecular sieve membranes and MOFs using machine learning15Efficient Removal of Greenhouse Gases: Machine Learning-Assisted Exploration of Metal–Organic Framework Space32Metal–Organic Framework Stability in Water and Harsh Environments from Data-Driven Models Trained on the Diverse WS24 Data Set88Virtual node graph neural network for full phonon prediction25Interpretable machine learning for materials discovery: Predicting CO2 adsorption properties of metal–organic frameworks28Recent advances of computational simulations on carbon capture in MOFs8Design and Synthesis of Red-Absorbing Fluoran Leuco Dyes Supported by Computational Screening2MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules5Self-Driving Laboratories for Chemistry and Materials Science674Molecular simulations and deep neural networks‐based interpretable machine learning modelling of reverse adsorptive MOFs for ethane/ethylene separation3Module-based machine learning models using sigma profiles of organic linkers to predict gaseous adsorption in metal-organic frameworks20Relationship of Reservoir Characteristics with Stability Parameters of Underground Gas Storage2MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules11Machine learning of metal-organic framework design for carbon dioxide capture and utilization28Fabrication of Green and Smart Anti‐Corrosion PDA@Bio‐MOF‐11@Nano‐Curcumin Coating for Mild Steel6Recent advancements in biomass to bioenergy management and carbon capture through artificial intelligence integrated technologies to achieve carbon neutrality30Machine Learning-Driven Advances in Metal-Organic Framework Nanomaterials for Wastewater Treatment: Developments and Challenges27Machine learning approaches for the prediction of hydrogen uptake in metal-organic-frameworks: A comprehensive review18Two-dimensional metal-organic frameworks (2D–MOFs) as a carrier for enzyme immobilization: A review on design and bio-applications22MIL materials: Synthesis strategies, morphology control, and biomedical application: A critical review13Incorporation of Ligand Charge and Metal Oxidation State Considerations into the Computational Solvent Removal and Activation of Experimental Crystal Structures Preceding Molecular Simulation4Covalent organic and metal organic frameworks based single atom catalysts for valorisation of CO 2 to value added chemicals37

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