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RESEARCH PAPER · Journal of the American Chemical Society · 2019

Machine Learning Assisted Synthesis of Metal–Organic Nanocapsules

Yunchao Xie, Chen Zhang, Xiangquan Hu, Chi Zhang, Steven P. Kelley, Jerry L. Atwood, Jian Lin

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Machine Learning Assisted Synthesis of Metal–Organic NanocapsulesOriginalArtificial Chemist: An Autonomous Quantum Dot Synthesis Bot323Big-Data Science in Porous Materials: Materials Genomics and Machine Learning599Inverse design of two-dimensional graphene/h-BN hybrids by a regressional and conditional GAN61Actinide Separation Inspired by Self-Assembled Metal–Polyphenolic Nanocages76A machine learning workflow for 4D printing: understand and predict morphing behaviors of printed active structures37Accelerated discovery of stable spinels in energy systems via machine learning56Eutectics: formation, properties, and applications351Prediction of the Research Octane Number and Sulfur Content Using MIC-DA-BPNN-DA Machine Learning Models0Machine learning assisted rediscovery of methane storage and separation in porous carbon from material literature25Failure-Experiment-Supported Optimization of Poorly-Reproducible Synthetic Conditions for Novel Lanthanide Metal-Organic Frameworks0Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks105Machine learning-assisted systematical polymerization planning: case studies on reversible-deactivation radical polymerization35Design, synthesis and control of the optical properties of phosphors for white light emitting diodes0Machine Learning Guided Design of Single–Phase Hybrid Lead Halide White Phosphors25Accelerated discovery of single-phase refractory high entropy alloys assisted by machine learning98A Machine Learning Shortcut for Screening the Spinel Structures of Mg/Zn Ion Battery Cathodes with a High Conductivity and Rapid Ion Kinetics66Coordination Polymers Constructed from Pyrogallol[4]arene-Assembled Metal–Organic Nanocapsules41Machine-Learning-Enabled Tricks of the Trade for Rapid Host Material Discovery in Li–S Battery47Machine Learning in Chemical Product Engineering: The State of the Art and a Guide for Newcomers61Machine‐Learning‐Assisted Selective Synthesis of a Semiconductive Silver Thiolate Coordination Polymer with Segregated Paths for Holes and Electrons27Machine‐Learning‐Assisted Selective Synthesis of a Semiconductive Silver Thiolate Coordination Polymer with Segregated Paths for Holes and Electrons3Machine learning-assisted optimization of TBBPA-bis-(2,3-dibromopropyl ether) extraction process from ABS polymer22An emerging machine learning strategy for the assisted‐design of high-performance supercapacitor materials by mining the relationship between capacitance and structural features of porous carbon74Failure‐Experiment‐Supported Optimization of Poorly Reproducible Synthetic Conditions for Novel Lanthanide Metal‐Organic Frameworks with Two‐Dimensional Secondary Building Units**12Coupling complementary strategy to flexible graph neural network for quick discovery of coformer in diverse co-crystal materials117Material Evolution with Nanotechnology, Nanoarchitectonics, and Materials Informatics: What will be the Next Paradigm Shift in Nanoporous Materials?163Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients in industrial crystallization39Study of the Relationship between Synthesis Descriptors and the Type of Zeolite Phase Formed in ZSM‐43 Synthesis by Using Machine Learning6Recent advances in autonomous synthesis of materials33Machine learning identification of experimental conditions for the synthesis of single-phase white phosphors19Accelerate Synthesis of Metal–Organic Frameworks by a Robotic Platform and Bayesian Optimization77A machine learning approach to predict thermal expansion of complex oxides17Integrative measurement analysis via machine learning descriptor selection for investigating physical properties of biopolymers in hairs10Design and Synthesis of Novel Oxime Ester Photoinitiators Augmented by Automated Machine Learning25Data-driven efficient synthetic exploration of anionic lanthanide-based metal–organic frameworks6AZ VERİ SETLİ ÇALIŞMALARINDA DERİN ÖĞRENME VE DİĞER SINIFLANDIRMA ALGORİTMALARININ KARŞILAŞTIRILMASI: AGONİST VE ANTAGONİST LİGAND ÖRNEĞİ6Customized Carbon Dots with Predictable Optical Properties Synthesized at Room Temperature Guided by Machine Learning94Design of Organic Electronic Materials With a Goal-Directed Generative Model Powered by Deep Neural Networks and High-Throughput Molecular Simulations41Machine Learning Guided Synthesis of Flash Graphene110Mining Insights on Metal–Organic Framework Synthesis from Scientific Literature Texts72Ultrasonic-assisted tetrabromobisphenol A-bis-(2,3-dibromo-2-methylpropyl ether) extraction process from ABS polymer supported by machine learning13Machine learning assisted synthesis of lithium-ion batteries cathode materials102Accelerated discovery of porous materials for carbon capture by machine learning: A review19Data‐Driven Materials Innovation and Applications187Distilling seed-assisted zeolite synthesis conditions by machine learning9Prediction model for synergistic anti-tumor multi-compound combinations from traditional Chinese medicine based on extreme gradient boosting, targets and gene expression data5Quantum Chemical Calculations and Machine Learning Predictions Innovate Synthesis for High-Performance Optical Gold Nanorods16Stock Price Crash Warning in the Chinese Security Market Using a Machine Learning-Based Method and Financial Indicators21Prediction of research octane number loss and sulfur content in gasoline refining using machine learning23Feasibility and application of machine learning enabled fast screening of poly-beta-amino-esters for cartilage therapies7Expression Analysis of Ligand-Receptor Pairs Identifies Cell-to-Cell Crosstalk between Macrophages and Tumor Cells in Lung Adenocarcinoma3Machine Learning Guided Discovery of Superoxide Dismutase Nanozymes for Androgenetic Alopecia102Direct Freeform Laser Fabrication of 3D Conformable Electronics62Assessing comparable bioconcentration potentials for nanoparticles in aquatic organisms via combined utilization of machine learning and toxicokinetic models9Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation118Machine learning techniques for prediction of capacitance and remaining useful life of supercapacitors: A comprehensive review119Explainable machine learning for carbon dioxide adsorption on porous carbon41Improved Machine Learning Models by Data Processing for Predicting Life-Cycle Environmental Impacts of Chemicals73Machine-learning reveals the virtual screening strategies of solid hydrogen-bonded oligomeric assemblies for thermo-responsive applications11Machine Learning-Assisted Synthesis of Two-Dimensional Materials72A copper-seamed coordination nanocapsule as a semiconductor photocatalyst for molecular oxygen activation7A scientific machine learning framework to understand flash graphene synthesis24Bayesian optimization of the composition of the lanthanide metal–organic framework MIL-103 for white-light emission11Data‐Driven Approach for Rational Synthesis of Zeolites and Other Nanoporous Materials2Machine Learning and Digital Manufacturing Approaches for Solid‐State Materials Development5Aromatic compounds‐mediated synthesis of anatase‐free hierarchical TS‐1 zeolite: Exploring design strategies via machine learning and enhanced catalytic performance17Understanding ligand-protected noble metal nanoclusters at work356Machine learning accelerates the investigation of targeted MOFs: Performance prediction, rational design and intelligent synthesis94Machine Learning Predicting Optimal Preparation of Silica-Coated Gold Nanorods for Photothermal Tumor Ablation21Recent advances in computational modeling of MOFs: From molecular simulations to machine learning217Machine Learning Models for Inverse Design of the Electrochemical Oxidation Process for Water Purification91Converting Nanotoxicity Data to Information Using Artificial Intelligence and Simulation85Application of Machine Learning in Material Synthesis and Property Prediction166Redox-Controlled Self-Assembly of Vanadium-Seamed Hexameric Pyrogallol[4]Arene Nanocapsules12The reformation of catalyst: From a trial-and-error synthesis to rational design300Synthesis Strategy Guided by Decision Tree for Morphology Control of Metal Phosphonates0Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal Cells8Deciphering melting behaviors of energetic compounds using interpretable Machine learning for melt-castable applications13On the use of Machine Learning modeling tools in chemical process and product engineering0Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H2S Catalytic Conversion4An interpretable and transferrable vision transformer model for rapid materials spectra classification27Advanced machine learning for automated chemical reaction balancing: A systematic review0Computational chemistry of natural product analogues2Machine learning for carbon dot synthesis and applications50Machine learning guided tuning charge distribution by composition in MOFs for oxygen evolution reaction8Machine Learning-Guided Synthesis of Full-Color Carbon Dots0Physics-informed machine learning enabled virtual experimentation for 3D printed thermoplastic10Predicting success in Cu-catalyzed C–N coupling reactions using data science59Discovery and verification of two-dimensional organic–inorganic hybrid perovskites via diagrammatic machine learning model3Perspectives on Development of Optoelectronic Materials in Artificial Intelligence Age8Chemical Flexibility of Atomically Precise Metal Clusters280A thermosensitive smart robotic self-powered sensor for material identification18Self-Driving Laboratories for Chemistry and Materials Science674ROBERT : Bridging the Gap Between Machine Learning and Chemistry49The influence of amphiphilic quaternary ammonium palmitoyl glycol chitosan (GCPQ) polymer composition on oil-loaded nanocapsule architecture0Catalyst breakthroughs in methane dry reforming: Employing machine learning for future advancements15Algorithm-Driven Robotic Discovery of Polyoxometalate-Scaffolding Metal–Organic Frameworks34Machine Learnable Language for the Chemical Space of Nanopores Enables Structure–Property Relationships in Nanoporous 2D Materials16Recent advances and various detection strategies of deep eutectic solvents for zinc air batteries15Feature mining for thermoelectric materials based on interpretable machine learning5Zero-valent iron-based materials for enhanced reductive removal of contaminants: From the trial-and-error synthesis to rational design26Machine learning-powered pseudo-target screening of emerging contaminants in water: A case study on tetracyclines18AI-driven advances in metal–organic frameworks: from data to design and applications47From synthesis to properties: expanding the horizons of machine learning in nanomaterials research39Machine learning workflows beyond linear models in low-data regimes18Spectra-based clustering of high-entropy alloy catalysts: improved insight over use of atomic structure8An Intelligent Prediction Model for the Synthesis Conditions of Metal–Organic Frameworks Utilizing Artificial Neural Networks Enhanced by Genetic Algorithm Optimization12Accelerated Development of Novel Biomass-Based Polyurethane Adhesives via Machine Learning19Synergistic Machine Learning Guided Discovery of ABa 3 (BSe 3 ) 2 X (A = Rb, Cs; X = Cl, Br, I): A Promising Family as Property‐Balanced IR Functional Materials10Machine learning-assisted controllable preparation of multicolor phosphorescent carbon dots9Energy storage in supercapacitor researches: Interdisciplinary applications from molecular simulations to machine learning15Intelligent prediction of ionic liquids and deep eutectic solvents by machine learning14Machine learning predictive models of CO2 adsorption in sustainable waste-derived activated carbon9Integrated machine learning approach for final weight prediction in stimuli-responsive four-dimensional printed single-layer elastomer strip3Encapsulation of Ba in InSb Framework Introduces Chirality in Clathrate-Like BaIn 4 Sb 42Algorithmic iterative reticular synthesis of zeolitic imidazolate framework crystals19Autonomous Nanoparticle Synthesis Guided by In Situ Multiscale Structural Characterization6Application of machine learning in the design of biomedical nanomaterials3Space Series: Leveraging Geometric Features of Heterostructures for Cross-Composition Property Prediction of Core–Shell Quantum Dots0Smartphone-enabled fluorescence sensing with green-synthesized carbon dots for environmental monitoring and healthcare applications0Machine learning toward electrochemical energy storage materials and devices: A review5Synergistic development of micro/nano fabrication for lab-on-the-needle devices: Recent advances, biomedical applications, and challenges0Precision orientation of hydrogen evolution performance of iron-based electrocatalysts empowered by machine learning: From electronic structure regulation to rational construction0Integrated Machine Learning and Molecular Dynamics for Functional Nanoparticle Design: Synthesis, Characterization, Force-Field Development, and Property Prediction2

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