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RESEARCH PAPER · Nature Communications · 2024

A dynamic knowledge graph approach to distributed self-driving laboratories

Jiaru Bai, Sebastian Mosbach, Connor J. Taylor, Dogancan Karan, Kok Foong Lee, Simon D. Rihm, Jethro Akroyd, Alexei A. Lapkin, Markus Kraft

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A dynamic knowledge graph approach to distributed self-driving laboratoriesOriginalA machine learning-enabled process optimization of ultra-fast flow chemistry with multiple reaction metrics31Ontologies in digital twins: A systematic literature review119Event-driven data management with cloud computing for extensible materials acceleration platforms8A Chemist's guide to multi-objective optimization solvers for reaction optimization15Knowledge graph representation of zeolitic crystalline materials17Knowledge Graphs for Materials Discovery: Data Structuring, Reasoning, and Applications0Outlook0Question-answering system for combustion kinetics8Transforming Building Retrofits: Linking Energy, Equity, and Health Insights from The World Avatar0Transforming research laboratories with connected digital twins19The digital lab manager: Automating research support14A workflow management system for reproducible and interoperable high-throughput self-driving experiments9Dynamic knowledge graph approach for modelling the decarbonisation of power systems12Trendbericht: Technische Chemie 20242Comprehensive digital twin for infrastructure: A novel ontology and graph-based modelling paradigm50Self-Driving Laboratories for Chemistry and Materials Science674The Digital Lab Facility Manager: Automating operations of research laboratories through “The World Avatar”15Intelligent Mobility Assimilating IoT in Autonomous Vehicles8Digital manufacturing of perovskite materials and solar cells12A Platform Ecosystem Providing New Data For The Energy Transition6Enhancing Lessons on the Internet of Things in Science, Technology, Engineering, and Medical Education with a Remote Lab20Driving the Future With Autonomous Transportation and Smart Vehicles2Management of experimental workflows in robotic cultivation platforms7Autonomous Transportation and Smart Vehicles Enhancing Mobility Solutions1Reaction blueprints and logical control flow for parallelized chiral synthesis in the Chemputer14Machine Learning for Traffic Management, Object Detection, and Collision Avoidance in Autonomous Driving for Smart City Governance0A property graph schema for automated metadata capture, reproducibility and knowledge discovery in high-throughput bioprocess development5An overview of knowledge representation learning based on ER knowledge graph0Artificial intelligence in drug development498Autonomous Laboratories and Closed-Loop Materials Discovery: A Conceptual Framework for Self-Driving Experimentation0Extraction of chemical synthesis information using the World Avatar4Resource Allocation without Deliberation: Governance Structures in Autonomous Materials Experimentation0twa: The World Avatar Python package for dynamic knowledge graphs and its application in reticular chemistry10Unified Language of Operation Units for Robot-Executable Synthesis Protocols0Artificial Intelligence and Urban Sustainability1A knowledge graph for crop diseases and pests in China20Safety and Security in Autonomous Traffic Systems Management With AI0REFD:recurrent encoder and fusion decoder for temporal knowledge graph reasoning11Featuring Smart City Solutions With Machine Learning for Traffic Management, Object Detection, and Collision Avoidance in Autonomous Driving0RCA Analysis of Multi-Source Faults in Autonomous Driving0Quality by digital design to accelerate sustainable medicines development31Science acceleration and accessibility with self-driving labs83Intelligent Mobility Assimilating IoT in Autonomous Vehicles3Engineering principles for self-driving laboratories14Case Study of Using AI as Co-Pilot in Biotech Research: Functional Network Analysis of Invasive Cancer2AdaptBot: Combining LLM with Knowledge Graphs and Human Input for Generic-to-Specific Task Decomposition and Knowledge Refinement4Self-driving labs: The new frontier for GenAI-driven marketing research2El Agente: An autonomous agent for quantum chemistry54The role of flow chemistry in self-driving labs19Transforming building retrofits: Linking energy, equity, and health insights from The World Avatar6Beyond connected digital twins – Can digital twins really deliver sustainable cities?8Self-driving laboratories with artificial intelligence: An overview of process systems engineering perspective14Bridging Knowledge Gaps: Conceptual Frameworks for Inclusive Learning Dissemination in Development Impact Assessment4Autonomous Materials Synthesis Laboratories: Integrating Artificial Intelligence with Advanced Robotics for Accelerated Discovery4A knowledge graph-driven method for automated Geo-computations: Illustrated with soil erosion and soil potential productivity cases in China1Steering towards safe self-driving laboratories41Digital Twin for Chemical Science: a case study on water interactions on the Ag(111) surface13Artificial intelligence for drug delivery: Yesterday, today and tomorrow27Benchmarking self-driving labs13Building a scalable digital infrastructure for a (bio)chemical engineering pilot plant: A case study from DTU3Human-AI collaboration in chemical engineering0Digitale Chemie: Ein neues Zeitalter0Perspective on utilizing foundation models for laboratory automation in materials research2Revolutionizing biotech and pharmaceutical education with adaptive learning6Artificial Intelligence-Guided Pulsed Synthesis of Zinc Oxide Nanostructures on Thin Metal Shells4NOCTIS: open-source toolkit that turns reaction data into actionable graph networks0Product design, synthesis, and lab automation with The World Avatar0On the reusability of machine learning-based process monitoring systems for manufacturing digital twins4Quality by Computational Design: Harnessing AI to Advance Rational Drug Development12Pareto-Optimal Experimentation: Human-Guided Multi-Objective Bayesian Optimization in Scanning Probe Microscopy4AI agents for solid electrolytes: opportunities, challenges, and future directions14Closed-loop agentic AI in drug discovery1Combinatorial to autonomous experimentation0Digital materials ecosystem: from databases to AI agents for autonomous discovery27GEMS: a deterministic finite automaton framework for adaptive laboratory automation0Multi-task scheduling of self-driving laboratories under scientific constraints1The AnIML Ontology: Enabling Semantic Interoperability for Large-Scale Experimental Data in Interconnected Scientific Labs0Toward self-driving laboratory 2.0 for chemistry and materials discovery15Can AI Conduct Autonomous Scientific Research? Case Studies on Two Real-World Tasks1A scientist's guide to AI-driven molecular discovery3Risk Mitigation Strategies for Artificial Intelligence-Enabled Self-Driving Laboratories0Trends and Challenges in Multistep Continuous Flow Synthesis7Digital Intelligent World: From Data-Driven AI to Knowledge-Enabled Intelligent Agents2AI-powered open-source infrastructure for accelerating materials discovery and advanced manufacturing27A semantic framework for chemical process digitalisation using ontologies2Geospatial knowledge cube: enhancing semantic query in geospatial data cubes with ontology and LLMs3High-Throughput Electrochemistry Using Scanning Electrochemical Cells4d-post0TFWaveFormer: Temporal-Frequency Collaborative Multi-level Wavelet Transformer for Dynamic Link Prediction0From Discovery to Deliverables: Bridging the Machine Learning, Synthesis, and Characterization Gap in Nanoscale Materials1A foundational representation for an orchestrated lab0Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills2Towards high-performance halide electrolytes: Data-driven approaches for materials design and synthesis2Assessment of individualised dynamic environmental exposures within The World Avatar0El agente cuántico: automating quantum simulations1Federated learning from molecules to processes: A perspective0Semantic Modeling in Materials Science and Engineering With Platform MaterialDigital Core Ontology 3.01The past, present and future of self-driving laboratories5The HERMES Framework for Experimental Reproducibility0مجلة القانون والأعمال الدولية الاصدار رقم 66 أكتوبر 2026 : اصدار عالمي بمشاركة باحثين من 16 جنسية مختلفة0Artificial intelligence for CRISPR-based biosensing: From molecular design to assay intelligence1The Governance Gap in Contemporary LLM-Based Agentic Systems: A Structural Diagnostic Review0Construction of tactical decision knowledge graph and explainable reasoning for dynamic basketball offense and defense0Application of emerging technologies in the antiviral field0Adapting the Five-Dimensional Digital Twin Model for On-Demand and Reconfigurable Continuous Flow Chemistry: An Ontological Approach0مجلة القانون والأعمال الدولية الاصدار رقم 66 أكتوبر 2026 : اصدار عالمي بمشاركة باحثين من 16 جنسية مختلفة0An agent-oriented approach to the organization and development of distributed intelligent systems0

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  1. A machine learning-enabled process optimization of ultra-fast flow chemistry with multiple reaction metrics

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  2. Ontologies in digital twins: A systematic literature review

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  3. Event-driven data management with cloud computing for extensible materials acceleration platforms

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  4. A Chemist's guide to multi-objective optimization solvers for reaction optimization

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  5. Knowledge graph representation of zeolitic crystalline materials

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  6. Knowledge Graphs for Materials Discovery: Data Structuring, Reasoning, and Applications

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  7. Outlook

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  8. Question-answering system for combustion kinetics

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  9. Transforming Building Retrofits: Linking Energy, Equity, and Health Insights from The World Avatar

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  10. Transforming research laboratories with connected digital twins

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  11. The digital lab manager: Automating research support

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  12. A workflow management system for reproducible and interoperable high-throughput self-driving experiments

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  13. Dynamic knowledge graph approach for modelling the decarbonisation of power systems

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  14. Trendbericht: Technische Chemie 2024

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  15. Comprehensive digital twin for infrastructure: A novel ontology and graph-based modelling paradigm

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  17. The Digital Lab Facility Manager: Automating operations of research laboratories through “The World Avatar”

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  18. Intelligent Mobility Assimilating IoT in Autonomous Vehicles

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  20. A Platform Ecosystem Providing New Data For The Energy Transition

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  21. Enhancing Lessons on the Internet of Things in Science, Technology, Engineering, and Medical Education with a Remote Lab

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  22. Driving the Future With Autonomous Transportation and Smart Vehicles

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  32. Resource Allocation without Deliberation: Governance Structures in Autonomous Materials Experimentation

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  34. Unified Language of Operation Units for Robot-Executable Synthesis Protocols

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  48. El Agente: An autonomous agent for quantum chemistry

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  49. The role of flow chemistry in self-driving labs

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  50. Transforming building retrofits: Linking energy, equity, and health insights from The World Avatar

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