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RESEARCH PAPER · npj Computational Materials · 2021

Two-step machine learning enables optimized nanoparticle synthesis

Flore Mekki‐Berrada, Zekun Ren, Tan Huang, Wai Kuan Wong, Fang Zheng, Jiaxun Xie, Siyu Isaac Parker Tian, J. Senthilnath, Zackaria Mahfoud, Daniil Bash, Kedar Hippalgaonkar, Saif A. Khan, Tonio Buonassisi, Qianxiao Li, Xiaonan Wang

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Two-step machine learning enables optimized nanoparticle synthesisOriginalMachine Learning and High-Throughput Robust Design of P3HT-CNT Composite Thin Films for High Electrical Conductivity4Self‐Driven Multistep Quantum Dot Synthesis Enabled by Autonomous Robotic Experimentation in Flow95Accelerated AI development for autonomous materials synthesis in flow68Accelerated screening of colloidal nanocrystals using artificial neural network-assisted autonomous flow reactor technology32Machine Learning with Knowledge Constraints for Process Optimization of Open-Air Perovskite Solar Cell Manufacturing7Self‐Driven Multistep Quantum Dot Synthesis Enabled by Autonomous Robotic Experimentation in Flow31Integrating Spectral and Textural Information for Monitoring the Growth of Pear Trees Using Optical Images from the UAV Platform26Advancing the Pareto front for thin-film materials using a self-driving laboratory0Multi‐Fidelity High‐Throughput Optimization of Electrical Conductivity in P3HT‐CNT Composites58Nanoparticle synthesis assisted by machine learning545Autonomous experimentation systems for materials development: A community perspective398Microfluidic Studies of Cesium Lead Halide Perovskite Quantum Dots.0Quantum dots-hydrogel composites for biomedical applications40Applied Machine Learning for Developing Next‐Generation Functional Materials72Self‐Driving Platform for Metal Nanoparticle Synthesis: Combining Microfluidics and Machine Learning134Upgrading of seafood waste as a carbon source: Nano-world outlook51Accelerate Synthesis of Metal–Organic Frameworks by a Robotic Platform and Bayesian Optimization77Strategic-level performance enhancement of a 660 MWe supercritical power plant and emissions reduction by AI approach67Modern nanoscience: Convergence of AI, robotics, and colloidal synthesis45Benchmarking the performance of Bayesian optimization across multiple experimental materials science domains225Machine learning assisted optimization of blending process of polyphenylene sulfide with elastomer using high speed twin screw extruder19A Sustainable Process for Continuous Synthesis and Separation of Silver Nanoparticles Using a Biocompatible Aqueous Two-Phase System0Accelerating colloidal quantum dot innovation with algorithms and automation30Artificial intelligence and machine learning in precision medicine: A paradigm shift in big data analysis188Autonomous retrosynthesis of gold nanoparticles via spectral shape matching34Detection of Microbial Activity in Silver Nanoparticles Using Modified Convolution Network1Intelligent control of nanoparticle synthesis through machine learning83High‐throughput and High‐speed Absorbance Measurements in Microfluidic Droplets using Hyperspectral Imaging9Computational modelling and microfluidics as emerging approaches to synthesis of silver nanoparticles – A review51Instantaneous Property Prediction and Inverse Design of Plasmonic Nanostructures Using Machine Learning: Current Applications and Future Directions32A self-driving laboratory advances the Pareto front for material properties211Quantum materials made in microfluidics - critical review and perspective29Application of machine learning for advanced material prediction and design123Flow Chemistry: A Sustainable Voyage Through the Chemical Universe en Route to Smart Manufacturing37Nanochemistry advancing photon conversion in rare-earth nanostructures for theranostics127Artificial intelligence to bring nanomedicine to life189The Role of in silico Research in Developing Nanoparticle-Based Therapeutics46Machine learning with knowledge constraints for process optimization of open-air perovskite solar cell manufacturing217Electropolymerized Molecularly Imprinted Polymer Synthesis Guided by an Integrated Data-Driven Framework for Cortisol Detection71Autonomous chemical science and engineering enabled by self-driving laboratories72Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr18A review of computational modeling techniques for wet waste valorization: Research trends and future perspectives52Method for Interfacing a Plate Reader Spectrometer Directly with an OT-2 Liquid Handling Robot6High-throughput synthesis of silver nanoplates and optimization of optical properties by machine learning12Intelligent control of nanoparticle synthesis on microfluidic chips with machine learning102Where Nanosensors Meet Machine Learning: Prospects and Challenges in Detecting Disease X77Fast Bayesian Optimization of Needle-in-a-Haystack Problems using Zooming Memory-Based Initialization1“Targeting Design” of Nanoparticles in Tumor Therapy82Biogenic Synthesis of Copper-Based Nanomaterials Using Plant Extracts and Their Applications: Current and Future Directions68Bayesian vs Evolutionary Optimisation in Exploring Pareto Fronts for Materials Discovery0Bayesian vs Evolutionary Optimisation in Exploring Pareto Fronts for Materials Discovery1Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses11Chopstick-Like Structure for the Free Transfer of Microdroplets in Robot Chemistry Laboratory6Design of Experiments for Nanocrystal Syntheses: A How-To Guide for Proper Implementation62Toward Deep Generation of Guided Wave Representations for Composite Materials7Active Learning-Driven Bayesian Optimization of Catalytic Nanoparticles for CO₂ Reduction0Artificial intelligence, machine learning, and deep learning simulations for nanostructures3Feature Engineering as Scientific Framing: Encoding Choices in Materials Informatics0Functions and applications of artificial intelligence in droplet microfluidics49Knowledge-Based Design of Multifunctional Polymeric Nanoparticles2Mapping pareto fronts for efficient multi-objective materials discovery29Tackling data scarcity with transfer learning: a case study of thickness characterization from optical spectra of perovskite thin films14The Application of Novel Functional Materials to Machine Learning0Use of industry 4.0 technologies to reduce and valorize seafood waste and by-products: A narrative review on current knowledge100Machine Learning Analysis of Reaction Parameters in UV-Mediated Synthesis of Gold Nanoparticles23Re-envisioning the design of nanomedicines: harnessing automation and artificial intelligence43Knowledge-integrated machine learning for materials: lessons from gameplaying and robotics137Machine learning for nanoplasmonics149The rise of self-driving labs in chemical and materials sciences570A review on microfluidic-assisted nanoparticle synthesis, and their applications using multiscale simulation methods154Closed-loop optimization of nanoparticle synthesis enabled by robotics and machine learning72Combinatorial synthesis for AI-driven materials discovery114Autonomous experimental systems in materials science22Microsystem Advances through Integration with Artificial Intelligence61An Improved Machine Learning Algorithm for Silver Nanoparticle Images: A Study on Computational Nano-Materials1Continuous Production of Monodisperse Silver Nanoparticles Suitable for Catalysis in a Droplet-Based Microreactor System13Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science8Data-Driven Optimization of Au Nanoparticle Synthesis with Automated Flow Microreaction System6Fast Bayesian optimization of Needle-in-a-Haystack problems using zooming memory-based initialization (ZoMBI)34Transforming Nanomaterial Synthesis with Flow Chemistry7Converting Nanotoxicity Data to Information Using Artificial Intelligence and Simulation85AI for Nanomaterials Development in Clean Energy and Carbon Capture, Utilization and Storage (CCUS)122Artificial Intelligence Modeling-Based Optimization of an Industrial-Scale Steam Turbine for Moving toward Net-Zero in the Energy Sector37Transient response to perturbations in flow synthesis of citrate capped gold nanoparticles2Silicon nanoparticles: Comprehensive 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Learning3Accelerating the Design of Multishell Upconverting Nanoparticles through Bayesian Optimization37CAPBO: A cost‐aware parallelized Bayesian optimization method for chemical reaction optimization14Machine learning–assisted colloidal synthesis: A review39Modeling Biodegradable Free Chlorine Sensor Performance Using Artificial Neural Networks5Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges103Algorithmic Consensus vs Scientific Consensus in Materials Prediction0Data-driven exploration of silver nanoplate formation in multidimensional chemical design spaces6Determining the orderliness of carbon materials with nanoparticle imaging and explainable machine learning7Engineering advancements in microfluidic systems for enhanced mixing at low Reynolds numbers20Machine learning-guided high throughput nanoparticle design107Navigating predictions at nanoscale: a comprehensive study of regression models in magnetic nanoparticle 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advances and future perspectives94Multi-objective design of Ni-B-Al master alloy by adaptive machine learning-driven aluminothermic reduction experiment3Personalized cancer vaccine design using AI-powered technologies82OCTOPUS: operation control system for task optimization and job parallelization via a user-optimal scheduler12Integrating Artificial Intelligence and Microfluidics Technology for Psoriasis Therapy: A Comprehensive Review for Research and Clinical Applications30Application of Biosurfactants in the Green Synthesis of Inorganic Nanoparticles27Properties optimisation of nanostructures via machine learning: Progress and perspective3Artificial intelligence for personalized nanomedicine; from material selection to patient outcomes159Nanoparticles with “ K-edge ” Metals Bring “Color” in Multiscale Spectral Photon Counting X-ray Imaging17A Generative Adversarial Network Approach to Predict Nanoparticle Size in Microfluidics20One Pot Synthesis of Cyan Emitting CdZnSSe Quantum Dots for Human Centric Lighting1Biological Synthesis of Nanomaterials1BoTier : multi-objective Bayesian optimization with tiered objective structures5From synthesis to properties: expanding the horizons of machine learning in nanomaterials research39Harnessing Nano & AI for Sustainable Energy Application1Materials Science Enhanced by Artificial Intelligence: Current Landscape and Future Directions0

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  7. Integrating Spectral and Textural Information for Monitoring the Growth of Pear Trees Using Optical Images from the UAV Platform

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  9. Multi‐Fidelity High‐Throughput Optimization of Electrical Conductivity in P3HT‐CNT Composites

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  12. Microfluidic Studies of Cesium Lead Halide Perovskite Quantum Dots.

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  41. Machine-Learning-Guided Identification of Coordination Polymer Ligands for Crystallizing Separation of Cs/Sr

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  44. High-throughput synthesis of silver nanoplates and optimization of optical properties by machine learning

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  45. Intelligent control of nanoparticle synthesis on microfluidic chips with machine learning

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  49. Biogenic Synthesis of Copper-Based Nanomaterials Using Plant Extracts and Their Applications: Current and Future Directions

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  50. Bayesian vs Evolutionary Optimisation in Exploring Pareto Fronts for Materials Discovery

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