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RESEARCH PAPER · Chemical Reviews · 2024

Self-Driving Laboratories for Chemistry and Materials Science

Gary Tom, Stefan P. Schmid, Sterling G. Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo‐García, Ella Miray Rajaonson, Marta Skreta, Naruki Yoshikawa, Samantha Corapi, Gun Deniz Akkoc, Felix Strieth‐Kalthoff, Martin T. Seifrid, Alán Aspuru‐Guzik

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Self-Driving Laboratories for Chemistry and Materials ScienceOriginalAccelerated design of nickel-cobalt based catalysts for CO 2 hydrogenation with human-in-the-loop active machine learning17Autonomous laboratories for accelerated materials discovery: a community survey and practical insights33Chemspyd : an open-source python interface for Chemspeed robotic chemistry and materials platforms29Computationally Guided Synthesis of Battery Materials11Semiautomated experiment with a robotic system and data generation by foundation models for synthesis of polyamic acid particles8A data science roadmap for open science organizations engaged in early-stage drug discovery29Accelerating Laboratory Automation Through Robot Skill Learning For Sample Scraping*12Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis17Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science19An affordable platform for automated synthesis and electrochemical characterization23The Challenge of Characterizing High-Concentration Electrolytes at the Molecular Level: A Perspective15Reaction blueprints and logical control flow for parallelized chiral synthesis in the Chemputer14Looking Back the Nonlinear Optical Crystals in a Functionalized Unit's Perspective109Climate friendly MOFs synthesis for drug delivery systems by integrating AI, intelligent manufacturing, and quantum solutions in industry 6.0 sustainable approach27A digital laboratory with a modular measurement system and standardized data format13A mechanism-guided inverse engineering framework to unlock design principles of H-bonded organic frameworks for gas separation12A revolutionary paradigm in chemistry and materials science research: self-driving laboratories8Accelerating battery innovation: AI-powered molecular discovery58Adaptive representation of molecules and materials in Bayesian optimization16AI-driven advances in metal–organic frameworks: from data to design and applications47An AI-accelerated pathway for reproducible and stable halide perovskites17Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation23Applications of soft matter physics in food science: from molecular interactions to macro-scale food structures45Atlas: a brain for self-driving laboratories50Automated scale-up crystallisation DataFactory for model-based pharmaceutical process development: a Bayesian case study8Automating care by self-maintainability for full laboratory automation9Autonomous laboratories in China: an embodied intelligence-driven platform to accelerate chemical discovery20Basic concepts and tools of artificial intelligence in polymer science40Computational tools for the prediction of site- and regioselectivity of organic reactions33Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry51Democratizing self-driving labs: advances in low-cost 3D printing for laboratory automation25Efficient discovery of new medicine formulations using a semi-self-driven robotic formulator9High throughput computational and experimental methods for accelerated electrochemical materials discovery27High-throughput robotic collection, imaging, and machine learning analysis of salt patterns: composition and concentration from dried droplet photos15Marine-derived secondary metabolites in oncology: A comprehensive review16Rapid synthesis of metastable materials for electrocatalysis46Self-driving laboratories in Japan13Self-driving laboratory platform for many-objective self-optimisation of polymer nanoparticle synthesis with cloud-integrated machine learning and orthogonal online analytics27Text mining in MOF research: from manual curation to large language model-based automation11The Road Ahead for Metal–Organic Frameworks: Current Landscape, Challenges and Future Prospects64Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials10Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis48Artificial Intelligence Meets Laboratory Automation in Discovery and Synthesis of Metal–Organic Frameworks: A Review41Recent strides in artificial intelligence for predicting thermoelectric properties and materials discovery9Closed-Loop Navigation of a Kinetic Zone Diagram for Redox-Mediated Electrocatalysis Using Bayesian Optimization, a Digital Twin, and Automated Electrochemistry14A Multiagent-Driven Robotic AI Chemist Enabling Autonomous Chemical Research On Demand167The emergence of automation in electrochemistry17From Ab Initio to Instrumentation: A Field Guide to Characterizing Multivalent Liquid Electrolytes30Artificial intelligence‐assisted design, synthesis and analysis of smart biomaterials63Advances in the Design and Discovery of Organic Semiconductors Aided by Machine Learning18Accelerating aqueous electrolyte design with automated full-cell battery experimentation and Bayesian optimization25Intelligent Systems for Inorganic Nanomaterial Synthesis38Science acceleration and accessibility with self-driving labs83Industry’s Path to a Greener Future: A Perspective on Current Sustainable Practices and Areas of Opportunity10Empowering Generalist Material Intelligence with Large Language Models29Exploration of crystal chemical space using text-guided generative artificial intelligence34AI Approaches to Homogeneous Catalysis with Transition Metal Complexes47Polymer nanocomposite-based biomolecular sensor for healthcare monitoring48Machine Learning-Driven Optimization of Continuous-Flow Photoredox Amine Synthesis11Emerging Photocatalytic Applications of Transition Metal Dichalcogenides and Hybrid Composites for Energy Applications and Environmental Remediation12Computer-Aided Drug Discovery for Undruggable Targets65A Multi-Source Data-Driven Machine learning framework for predicting fatigue crack paths in polycrystalline superalloys8Bridging Additive Manufacturing and Electronics Printing in the Age of AI16AI-assisted wafer-scale exfoliation and transfer of 2D materials: status, challenges and perspectives9Biomni: A General-Purpose Biomedical AI Agent121Advances in relaxation and memory effects of magnetic nanoparticles for biomedical applications17IvoryOS: an interoperable web interface for orchestrating Python-based self-driving laboratories16Natural-Language-Interfaced Robotic Synthesis for AI-Copilot-Assisted Exploration of Inorganic Materials23Machine Learning Force Fields in Electrochemistry: From Fundamentals to Applications25Artificial Intelligence‐Driven Approaches in Semiconductor Research44Artificial Intelligence Paradigms for Next-Generation Metal–Organic Framework Research54Rethinking chemical research in the age of large language models13A generalized platform for artificial intelligence-powered autonomous enzyme engineering112Autonomous ‘self-driving’ laboratories: a review of technology and policy implications70Connecting metal-organic framework synthesis to applications using multimodal machine learning40El Agente: An autonomous agent for quantum chemistry54The role of flow chemistry in self-driving labs19Generative AI for drug discovery and protein design: the next frontier in AI-driven molecular science76Material intelligence by the convergence of artificial intelligence and robotic platforms16Machine-Learning-Assisted Molecular Design of Innovative Polymers33The Alchemist, the Scientist, and the Robot: Exploring the Potential of Human‐AI Symbiosis in Self‐Driving Polymer Laboratories8Self-driving laboratories with artificial intelligence: An overview of process systems engineering perspective14Autonomous discovery of functional random heteropolymer blends through evolutionary formulation optimization12Toward data-driven predictive modeling of electrocatalyst stability and surface reconstruction24Physics-Based Solubility Prediction for Organic Molecules31Large language models for batteries31Optimized Machine Learning for Autonomous Enzymatic Reaction Intensification in a Self‐Driving Lab14Tech-Enhanced Synthesis: Exploring the Synergy between Organic Chemistry and Technology45Probing the limitations of multimodal language models for chemistry and materials research39A chemical autonomous robotic platform for end-to-end synthesis of nanoparticles33Steering towards safe self-driving laboratories41Ranking over regression for Bayesian optimization and molecule selection8Machine learning for 2D material–based devices13Bayesian Optimization for Chemical Synthesis in the Era of Artificial Intelligence: Advances and Applications19Synergy of Machine Learning and High‐Throughput Experimentation: A Road Toward Autonomous Synthesis832 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery18AI, agentic models and lab automation for scientific discovery — the beginning of scAInce43From Carbon Nitrides to COFs: Opportunities and Prospects in Photocatalytic CO 2 Reduction87Transforming Precision Medicine through Generative AI: Advanced Architectures and Tailored Therapeutic Design for Patient‐Specific Drug Discovery14Advancing Organic Chemistry Using High‐Throughput Experimentation26AI‐Driven Advances in Sustainable Materials for Green Energy: From Innovation to Lifecycle Management3133 Unresolved Questions in Nanoscience and Nanotechnology58Artificial intelligence for drug delivery: Yesterday, today and tomorrow27Risks of AI scientists: prioritizing safeguarding over autonomy51A multimodal robotic platform for multi-element electrocatalyst discovery72Accelerating discovery in natural science laboratories with AI and robotics: Perspectives and challenges19Automating quantum computing laboratory experiments with an agent-based AI framework18Adding machine learning to the polymer reaction engineering toolbox13Microbial driven iron mineral transformation and its role in pollutant migration and transformation: A critical review16Benchmarking self-driving labs13Reac-Discovery: an artificial intelligence–driven platform for continuous-flow catalytic reactor discovery and optimization16Beyond Optimization: Exploring Novelty Discovery in Autonomous Experiments10Evaluating large language model agents for automation of atomic force microscopy41A Data-Driven Workflow for Nanomedicine Optimization Using Active Learning and Automated Experimentation18The evolution of MOF discovery for CO2 capture: From high-throughput screening to AI design and automated laboratories9Advances in stimuli-responsive polymers for biomedical and environmental applications14A self-driving physical vapor deposition system making sample-specific decisions on the fly14Autonomous catalysis research with human–AI–robot collaboration37Leading artificial intelligence–driven drug discovery platforms: 2025 landscape and global outlook34Autonomous closed-loop exploration of composition-spread films for the anomalous Hall effect11Towards greener-by-design fine chemicals. Part 2: technological frontiers12Diffusion Models at the Drug Discovery Frontier: A Review on Generating Small Molecules Versus Therapeutic Peptides9Toward AI ecosystems for electrolyte and interface engineering in solid-state batteries23Artificial intelligence in the development of structural and functional materials: A transformative frontier and complementary enabler of the rational alloy design framework10Artificial Intelligence Informed Hydrogel Biomaterials in Additive Manufacturing28Surface Ligands in Nanocrystal Electrocatalysis: A Double‐Edged Sword8Adaptive AI decision interface for autonomous electronic material discovery10Challenges and Advances of Photovoltaic Power and Rechargeable Battery Systems for Space Applications11Plasmonic–heterojunction nanostructures: Mechanistic design for photocatalysis, energy conversion, and advanced biosensing18DFT modeling of electrocatalytic water splitting for improvement of experimental relevance9Artificial intelligence and machine learning for plasmonic and surface-enhanced sensing37Digital materials ecosystem: from databases to AI agents for autonomous discovery27Toward self-driving laboratory 2.0 for chemistry and materials discovery15Using Machine Learning for Green Substitution of Industrial Chemicals: Integrating Functionality, Hazard, and Life Cycle Impact17Materials Informatics: Emergence to Autonomous Discovery in the Age of AI15AI‐Driven Big Data Frameworks for Electrode–Electrolyte Interphases in Batteries28Integrating artificial intelligence with electrochemical science for advanced energy storage9Knowledge-driven autonomous materials research via collaborative multi-agent and robotic system11Artificial intelligence and machine learning guided optimization in drug delivery36Optimizing toward Discovery: AI-Driven Exploration of Lewis Acid–Base Catalysts for PET Glycolysis16Artificial Intelligence in Accelerating Materials Discovery: Opportunities and Challenges9Autonomous artificial intelligence, scientific research, and human values12Using a GPT-5-driven autonomous lab to optimize the cost and titer of cell-free protein synthesis9Advancing soft robotics: recent progress in dielectric elastomer and fluid actuators13AI-driven nanomedicine for cancer theranostics30AI-powered open-source infrastructure for accelerating materials discovery and advanced manufacturing27Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence12Accelerating single-atom ORR catalyst discovery through theory and machine learning: a critical review13Designing advanced thermoelectrics10Autonomous biomedical research with an artificial intelligence agent25

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