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RESEARCH PAPER · Joule · 2021

Machine learning for high-throughput experimental exploration of metal halide perovskites

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Machine learning for high-throughput experimental exploration of metal halide perovskitesOriginal“Green” synthesis of highly luminescent lead-free Cs 2 Ag x Na 1− x Bi y In 1− y Cl 6 perovskites22Accelerating perovskite materials discovery and correlated energy applications through artificial intelligence62Bayesian optimization in continuous spaces via virtual process embeddings11Cs 2 Ag x Na 1− x Bi y In 1− y Cl 6 perovskites approaching photoluminescence quantum yields of 100%26Active meta-learning for predicting and selecting perovskite crystallization experiments24Simple Structural Descriptor Obtained from Symbolic Classification for Predicting the Oxygen Vacancy Defect Formation of Perovskites17Interpretable Machine Learning for Investigating Photoelectrochemical Properties of Cosensitizer-Based CH3NH3PbI3/TiO2 Films in Water11Machine learning with knowledge constraints for process optimization of open-air perovskite solar cell manufacturing217Opportunities for machine learning to accelerate halide-perovskite commercialization and scale-up35X-ray ptychographic tomography reveals buried 3D structural defects in metal halide perovskites2Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models7Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models5The effects of organic cation rotation in hybrid Organic-Inorganic Perovskites: A critical review48Exploring the Steric Hindrance of Alkylammonium Cations in the Structural Reconfiguration of Quasi‐2D Perovskite Materials Using a High‐throughput Experimental Platform54Challenges, Opportunities, and Prospects in Metal Halide Perovskites from Theoretical and Machine Learning Perspectives53Doping/Alloying Pathways to Lead‐Free Halide Perovskites with Ultimate Photoluminescence Quantum Yields61Dotierungs‐/Legierungswege zu bleifreien Halogenid‐Perowskiten mit ultimativen Photolumineszenz‐Quantenausbeuten3Design of Thermally Activated Delayed Fluorescence Materials with High Intersystem Crossing Efficiencies by Machine Learning-Assisted Virtual Screening31Multivariate landscapes constructed by Bayesian estimation over five hundred microbial electrochemical time profiles6Autonomous optimization of an organic solar cell in a 4-dimensional parameter space50Bayesian optimisation for efficient material discovery: a mini review49High-throughput transient photoluminescence spectrometer for deep learning of thermally activated delayed fluorescence materials11Machine learning in energy chemistry: introduction, challenges and perspectives31The rise of self-driving labs in chemical and materials sciences570Machine Vision for Interpreting Perovskite Grain Characteristics13Machine learning for new material prediction, what’s next?1Adaptive Model-Based Reinforcement Learning for Fast-Charging Optimization of Lithium-Ion Batteries55Empowering scientists with data-driven automated experimentation9Carriers, Quasi-particles, and Collective Excitations in Halide Perovskites110Critical analysis of decision variables for high-throughput experimentation (HTE) with perovskite solar cells15Exploring Highly Efficient Broadband Self‐Trapped‐Exciton Luminophors: from 0D to 3D Materials7Machine‐Learning Accelerating the Development of Perovskite Photovoltaics12PyLabRobot: An open-source, hardware-agnostic interface for liquid-handling robots and accessories43Explainability and human intervention in autonomous scanning probe microscopy17Exploration of Solution-Processed Bi/Sb Solar Cells by Automated Robotic Experiments Equipped with Microwave Conductivity18In-situ Optical Control of Local Periodical Ferroelastic Domain Evolution in CH3NH3PbI3 Perovskites1New-Type Stable Double Perovskite Cs3CuAgI5 Single Crystal with Self-Trapping Exciton Emission for Optoelectronics3High-Throughput Multi-Scale Experiments to Probe the Stability of Metal Halide Perovskites11Combining component screening, machine learning and molecular engineering for the design of high-performance inverted perovskite solar cells28Development and application of Few-shot learning methods in materials science under data scarcity47PASCAL: the perovskite automated spin coat assembly line accelerates composition screening in triple-halide perovskite alloys17Physics-driven discovery and bandgap engineering of hybrid perovskites12Shining light on hybrid perovskites for photoelectrochemical solar to fuel conversion5Advancing perovskite solar cell commercialization: Bridging materials, vacuum deposition, and AI-assisted automation32A digital twin to overcome long-time challenges in photovoltaics24Accelerating Photostability Evaluation of Perovskite Films through Intelligent Spectral Learning-Based Early Diagnosis20A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments45Lead-Free Halide Perovskites for Photocatalysis via High-Throughput Exploration30Phase Transitions and Dynamics in Mixed Three- and Low-Dimensional Lead Halide Perovskites134Materials genome engineering accelerates the research and development of organic and perovskite photovoltaics64Beyond lead halide perovskites: Crystal structure, bandgaps, photovoltaic properties and future stance of lead-free halide double perovskites88Unraveling the impact of initial choices and in-loop interventions on learning dynamics in autonomous scanning probe microscopy8Halide Perovskites for Photoelectrochemical Water Splitting and CO2 Reduction: Challenges and Opportunities89Using scalable computer vision to automate high-throughput semiconductor characterization20Machine Learning for Chemical Looping: Recent Advances and Prospects20Engineering a Sustainable Future: Harnessing Automation, Robotics, and Artificial Intelligence with Self-Driving Laboratories42Self-Driving Laboratories for Chemistry and Materials Science674Artificial intelligence driven evolution of perovskite-based solar thermochemical systems for hydrogen production: a narrative review4Insights into Ag2Mo3SeO12 for photovoltaic and optoelectronic applications: A theoretical exploration of its structural, electronic, and thermoelectric behavior10Digital manufacturing of perovskite materials and solar cells12Interpretable machine learning methods to predict the mechanical properties of ABX3 perovskites22Repeatable Perovskite Solar Cells through Fully Automated Spin-Coating and Quenching21Comprehensive review of advances in machine-learning-driven optimization and characterization of perovskite materials for photovoltaic devices37From Sunlight to Solutions: Closing the Loop on Halide Perovskites3Interpretable Surrogate Learning for Electronic Material Generation11A comprehensive review of machine learning applications in perovskite solar cells: Materials discovery, device performance, process optimization and systems integration41Bayesian optimization and prediction of the durability of triple-halide perovskite thin films under light and heat stressors17AI-driven 3D bioprinting for regenerative medicine: From bench to bedside101Chemical space-property predictor model of perovskite materials by high-throughput synthesis and artificial neural networks8Deep learning for augmented process monitoring of scalable perovskite thin-film fabrication36Fabrication strategies for lead-free bismuth-based perovskite solar cells: a review19Strategies for performance and stability advancement in multicomponent perovskite photovoltaics19Surface chemistry-engineered perovskite quantum dot photovoltaics97Roadmap on metal-halide perovskite semiconductors and devices17How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?9Machine Learning-Driven Insights for Phase-Stable FAxCs1–xPb(IyBr1–y)3 Perovskites in Tandem Solar Cells11Flipping the script: Predicting chemical composition in metal-halide perovskites from optical spectroscopy0Perovskite-insulator-perovskite architecture for dynamic recognition of dual-dimensional optical information with the narrow range of mixed incident light1Application-oriented design of machine learning paradigms for battery science69Discovering key factors determining perovskite bandgap under data scarcity inspired by knowledge distillation4Perovskite solar cells empowered by machine learning16Unlocking a self-driving research workflow for perovskite photovoltaics12Reaching new frontiers in nanoelectronics through artificial intelligence4Unraveling the thermodynamic origins and kinetic pathways of intermediate phase engineering in perovskite solar cells11AI‐Driven Robot Enables Synthesis‐Property Relation Prediction for Metal Halide Perovskites in Humid Atmosphere19Data-driven insights to tackle photo-induced phase segregation for mixed-halide perovskite solar cells11The role of computational materials science in achieving sustainable development goals: A review5Accelerated Development of Vapor Deposition Technology for Efficient Perovskite Solar Cells via Accurate and Practical Machine Learning Tools5Machine Learning‐Driven Perovskite Research from Experimental Exploration to Industrial Development6Silicon–Perovskite Tandem Solar Cells: An Alternative to the Market-Dominated Silicon-Based Solar Cell Technology8Genetic Algorithm-Based Hybrid Deep Learning Framework for Stability Prediction of ABO3 Perovskites in Solar Cell Applications8From Data‐Driven to Intelligence‐Driven: Innovating Research Paradigms of Perovskite Solar Cells4High-performance perovskite tandem architectures: Materials innovation, device engineering, and industrial prospects2Machine Learning Descriptors for Mapping Structure‐Property‐Performance Relationships of Perovskite Solar Cells7Combinatorial to autonomous experimentation0High-entropy perovskite halides: design principles, properties, and emerging applications0Introduction of Perovskite Solar Cells on Computational Analysis0Machine Learning and First-Principles Investigation of Lead-Free Wide-Bandgap Double Perovskites for Ultraviolet Optoelectronic Applications0Machine Learning and First-Principles Investigation of Lead-Free Wide-Bandgap Double Perovskites for Ultraviolet Optoelectronic Applications0Multi-axis quality evaluation of data augmentation for perovskite solar cell datasets0Perovskite solar cells towards industrialization: overcoming challenges with data-driven strategies8Phase transition model of ferroelectric 2D hybrid perovskites4Predicting Materials Thermodynamics Enabled by Large Language Model‐Driven Dataset Building and Machine Learning1Soft lattice elasto-plasticity of halide perovskites: origin of multifunctionalities2Bringing ML to the real world: Rewards are all we need1Efficient Discovery of Lead-Free A 3 BX 6 Halide Perovskites via Machine Learning2Active Learning‐Guided Polymorph Control in Co‐Precipitation Synthesis1Smart Exploration of Perovskite Photovoltaics: From AI Driven Discovery to Autonomous Laboratories1High-entropy 1D halide perovskite piezoelectrics found by megalibrary synthesis and rapid nonlinear optical screening0Machine learning as a mechanism-informed design paradigm for photocatalytic solar hydrogen evolution1Innovations in functional layers of flexible perovskite solar cells: Progress toward efficient and commercially viable photovoltaics1High‐Accuracy Machine Learning Projections of Composition‐Dependent Thermal Stability in Halide Perovskites0An attention-based joint neural model coupled with genetic algorithm for advanced optimization of CsGeI3 perovskite solar cell performance0Efficient battery electrolyte design for electric aircraft driven by physics-augmented AI0From Data to Discovery: Crafting Data‐Driven Frameworks for Advancing OER Electrocatalysts0Tuning the Optoelectronic Properties of Wide Bandgap Perovskites: Data‐Driven Insights from Combinatorial Synthesis and High‐Throughput Experimentation0

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  1. “Green” synthesis of highly luminescent lead-free Cs 2 Ag x Na 1− x Bi y In 1− y Cl 6 perovskites

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  2. Accelerating perovskite materials discovery and correlated energy applications through artificial intelligence

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  3. Bayesian optimization in continuous spaces via virtual process embeddings

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  4. Cs 2 Ag x Na 1− x Bi y In 1− y Cl 6 perovskites approaching photoluminescence quantum yields of 100%

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  5. Active meta-learning for predicting and selecting perovskite crystallization experiments

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  6. Simple Structural Descriptor Obtained from Symbolic Classification for Predicting the Oxygen Vacancy Defect Formation of Perovskites

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  7. Interpretable Machine Learning for Investigating Photoelectrochemical Properties of Cosensitizer-Based CH3NH3PbI3/TiO2 Films in Water

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  8. Machine learning with knowledge constraints for process optimization of open-air perovskite solar cell manufacturing

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  9. Opportunities for machine learning to accelerate halide-perovskite commercialization and scale-up

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  10. X-ray ptychographic tomography reveals buried 3D structural defects in metal halide perovskites

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  12. Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models

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  13. The effects of organic cation rotation in hybrid Organic-Inorganic Perovskites: A critical review

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  14. Exploring the Steric Hindrance of Alkylammonium Cations in the Structural Reconfiguration of Quasi‐2D Perovskite Materials Using a High‐throughput Experimental Platform

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  15. Challenges, Opportunities, and Prospects in Metal Halide Perovskites from Theoretical and Machine Learning Perspectives

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  16. Doping/Alloying Pathways to Lead‐Free Halide Perovskites with Ultimate Photoluminescence Quantum Yields

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  18. Design of Thermally Activated Delayed Fluorescence Materials with High Intersystem Crossing Efficiencies by Machine Learning-Assisted Virtual Screening

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  37. New-Type Stable Double Perovskite Cs3CuAgI5 Single Crystal with Self-Trapping Exciton Emission for Optoelectronics

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  38. High-Throughput Multi-Scale Experiments to Probe the Stability of Metal Halide Perovskites

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  43. Shining light on hybrid perovskites for photoelectrochemical solar to fuel conversion

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  49. Phase Transitions and Dynamics in Mixed Three- and Low-Dimensional Lead Halide Perovskites

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