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RESEARCH PAPER · Nanoscale · 2023

Bayesian optimisation for efficient material discovery: a mini review

Yimeng Jin, Priyank V. Kumar

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Bayesian optimisation for efficient material discovery: a mini reviewOriginalNIMS-OS: an automation software to implement a closed loop between artificial intelligence and robotic experiments in materials science23Review of Low-cost Self-driving Laboratories: The "Frugal Twin" Concept3Automated odor-blending with one-pot Bayesian optimization4Bayesian optimization of glycopolymer structures for the interaction with cholera toxin B subunit6Review of low-cost self-driving laboratories in chemistry and materials science: the “frugal twin” concept93Expanding the Applicability Domain of Machine Learning Model for Advancements in Electrochemical Material Discovery7The Future of Material Scientists in an Age of Artificial Intelligence76Expert‐in‐the‐loop design of integral nuclear data experiments4Bayesian optimization assisted screening conditions for visible light-induced hydroxy-perfluoroalkylation5Learning Energy-Efficient Trajectory Planning for Robotic Manipulators Using Bayesian Optimization8Web-BO: towards increased accessibility of Bayesian optimisation (BO) for chemistry6Performance of uncertainty-based active learning for efficient approximation of black-box functions in materials science18Automatic Laplacian-based shape optimization for patient-specific vascular grafts1Forecasting the Change of the US Dollar Price against the Chinese Yuan Based on Neural Network Modeling0Scalable Bayesian optimization based on exploitation-enhanced sparse Gaussian process6Advanced Photovoltaic Degradation Analysis using Physics Modeling and Bayesian Machine Learning0Machine Learning-Aided Inverse Design and Discovery of Novel Polymeric Materials for Membrane Separation95Adaptive representation of molecules and materials in Bayesian optimization16AI-powered exploration of molecular vibrations, phonons, and spectroscopy19Artificial intelligence-driven revolution in nanozyme design: from serendipity to rational engineering59Bayesian Active Learning for Accelerated Design of Broadband Polarization-Insensitive Metasurfaces5Comparative analysis of search approaches to discover donor molecules for organic solar cells0Bayesian Optimization in Bioprocess Engineering—Where Do We Stand Today?50Mathematical Optimization in Machine Learning for Computational Chemistry1Benchmarking optimization methods for materials research: Gradient descent and Bayesian optimization for lithium-ion battery aging diagnostics3Closed-loop optimization of tetris-inspired robotic morphology evolution1Synergy of Machine Learning and High‐Throughput Experimentation: A Road Toward Autonomous Synthesis8Black-box optimization in immunology and beyond: A practical guide to algorithms and future directions5Waste derived graphene metal oxide composites for advanced supercapacitors: A review on modern energy storage6Comparative Explanations: Explanation Guided Decision Making for Human-in-the-Loop Preference Selection2Integrative Approaches for DNA Sequence‐Controlled Functional Materials1Bridging Accelerated Indoor Aging and Outdoor Stability of Perovskite Solar Cells Using a Bayesian Modeling Framework4Machine learning-based prediction and optimization of performances of porous ZrO2/Al2O3 ceramics: a few-shot learning approach1Can we automate scientific reasoning in closed-loop experiments using large language models?4A Guide to Bayesian Optimization in Bioprocess Engineering15Insight into safety and economic trade-offs for high-pressure PEMEC operation using Bayesian optimization2Bayesian Optimisation for the Experimental Sciences: A Practical Guide to Data‐Efficient Optimisation of Laboratory Workflows5Property-Driven Cocrystal Discovery via Gaussian Processes and Active Learning2Revolutionizing layered double hydroxides for adsorption, catalysis and energy storage through artificial intelligence and machine learning: A critical review3Accelerated drug development using a digital formulator and a self-driving tableting data factory6Active Learning‐Accelerated Discovery of Fibrous Hydrogels with Tissue‐Mimetic Viscoelasticity2Accelerating the design of stimuli- responsive chitosan nanocomposites for preservation: A machine learning and polymer informatics framework0Optimize Before You Synthesize—Enhancing the Ionic Conductivity of Li 7 SiPS 8 Using Bayesian Optimization0Optimize Before You Synthesize—Enhancing the Ionic Conductivity of Li 7 SiPS 8 Using Bayesian Optimization0Small-sample machine learning for plasma electrolytic oxidation process–microstructure mapping: Minimizing pore size via a multilayer perceptron and Bayesian optimization0Artificial Intelligence‐Assisted Design of High‐Entropy Oxide Catalysts0Enhanced productivity prediction in low-resistivity petroleum reservoirs using dual-model ensemble with geological post-processing: a case study from the Caofeidian Oilfield, Bohai Bay Basin1An Expensive Many-Objective Optimization Algorithm Based on Hierarchical Uncertainty Weighted Ensemble and Adaptive Filling Strategy0Ranking-based machine learning framework for CO2 uptake screening in MOF-801 variants under sparse data conditions0

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  4. Bayesian optimization of glycopolymer structures for the interaction with cholera toxin B subunit

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  6. Expanding the Applicability Domain of Machine Learning Model for Advancements in Electrochemical Material Discovery

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  10. Learning Energy-Efficient Trajectory Planning for Robotic Manipulators Using Bayesian Optimization

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  14. Forecasting the Change of the US Dollar Price against the Chinese Yuan Based on Neural Network Modeling

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  15. Scalable Bayesian optimization based on exploitation-enhanced sparse Gaussian process

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  16. Advanced Photovoltaic Degradation Analysis using Physics Modeling and Bayesian Machine Learning

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  17. Machine Learning-Aided Inverse Design and Discovery of Novel Polymeric Materials for Membrane Separation

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  18. Adaptive representation of molecules and materials in Bayesian optimization

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  20. Artificial intelligence-driven revolution in nanozyme design: from serendipity to rational engineering

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  21. Bayesian Active Learning for Accelerated Design of Broadband Polarization-Insensitive Metasurfaces

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  22. Comparative analysis of search approaches to discover donor molecules for organic solar cells

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  23. Bayesian Optimization in Bioprocess Engineering—Where Do We Stand Today?

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  24. Mathematical Optimization in Machine Learning for Computational Chemistry

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  25. Benchmarking optimization methods for materials research: Gradient descent and Bayesian optimization for lithium-ion battery aging diagnostics

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