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RESEARCH PAPER · JACS Au · 2022

From Platform to Knowledge Graph: Evolution of Laboratory Automation

Jiaru Bai, Liwei Cao, Sebastian Mosbach, Jethro Akroyd, Alexei A. Lapkin, Markus Kraft

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From Platform to Knowledge Graph: Evolution of Laboratory AutomationOriginalInteroperability and Architecture Requirements Analysis and Metadata Standardization for a Research Data Infrastructure in Catalysis8ARTIFICIAL INTELLIGENCE IN PHARMACY DRUG DESIGN9The case for data science in experimental chemistry: examples and recommendations83Question answering system for chemistry—A semantic agent extension12Chemical reaction network knowledge graphs: the OntoRXN ontology15Automated Rational Design of Metal–Organic Polyhedra45How AI Helps to Increase Organizations’ Capacity to Manage Complexity – A Research Perspective and Solution Approach Bridging Different Disciplines24SOLIS: Autonomous Solubility Screening using Deep Neural Networks9Cascade Processes with Micellar Reaction Media: Recent Advances and Future Directions24Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses11Research on Intelligent Power Marketing Inspection Model Based on Knowledge Graph2Knowledge Engineering in Chemistry: From Expert Systems to Agents of Creation23Research Acceleration in Self‐Driving Labs: Technological Roadmap toward Accelerated Materials and Molecular Discovery51A Derived Information Framework for a Dynamic Knowledge Graph and its Application to Smart Cities2Genesis-DB: a database for autonomous laboratory systems8Integrating autonomy into automated research platforms32Orchestrating nimble experiments across interconnected labs37The laboratory of Babel: highlighting community needs for integrated materials data management20OntoPESScan: An Ontology for Potential Energy Surface Scans14Machine Learning and Digital Manufacturing Approaches for Solid‐State Materials Development5The rise of self-driving labs in chemical and materials sciences570Fully Automated Kinetic Models Extend our Understanding of Complex Reaction Mechanisms1An Ecosystem for Digital Reticular Chemistry52A Distributed Dynamic Framework to Allocate Collaborative Tasks Based on Capability Matching in Heterogeneous Multirobot Systems10Sub-10 nm Mixing and Alloying of Cu–Ag and Cu–Ni via Accelerated Solid Diffusion4Improving protein therapeutic development through cloud-based data integration4Research on Computer Aided Laboratory Based on Cross-Multiplier Multi-Data Flow Collaborative Algorithm0BONAPARTE robot: improving the reproducibility and identifying critical parameters of the synthesis of gold nanoparticles2In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science99Impact of noise on inverse design: the case of NMR spectra matching11Chemical Species Ontology for Data Integration and Knowledge Discovery38A derived information framework for a dynamic knowledge graph and its application to smart cities34An Autonomous Electrochemical Discovery Robot that Utilises Probabilistic Algorithms: Probing the Redox Behaviour of Inorganic Materials16Evaluation on model-driven knowledge graph and platform for grid operation and maintenance1Event-driven data management with cloud computing for extensible materials acceleration platforms8Chemistry in a graph: modern insights into commercial organic synthesis planning2Chemspyd : an open-source python interface for Chemspeed robotic chemistry and materials platforms29GLAS: an open-source easily expandable Git-based scheduling architecture for integral lab automation3Introduction and Motivation of the Book0Introduction to the Industrial Application of Semantic Technologies0Outlook0Semantic agent framework for automated flood assessment using dynamic knowledge graphs30Breakup dynamics of nanofluid droplets in T-typed microchannels9A dynamic knowledge graph approach to distributed self-driving laboratories108Hacking decarbonization with a community-operated CreatorSpace8Mixtures Recomposition by Neural Nets: A Multidisciplinary Overview14AutonoMS: Automated Ion Mobility Metabolomic Fingerprinting5Transforming research laboratories with connected digital twins19Digitalization concepts in academic bioprocess development10Rise of the Allotrope Simple Model: Update from 2023 Fall Allotrope Connect3Piston-driven automated liquid handlers18Knowledge Graph-Based Framework to Support Human-Centered Collaborative Manufacturing in Industry 5.014The digital lab manager: Automating research support14Dynamic knowledge graph applications for augmented built environments through “The World Avatar”15Delocalized, asynchronous, closed-loop discovery of organic laser emitters160Dynamic knowledge graph approach for modelling the decarbonisation of power systems12Modern Automation in Organic Synthesis Laboratories5Self-Driving Laboratories for Chemistry and Materials Science674Self-Driving Development of Perfusion Processes for Monoclonal Antibody Production2Reproducibility in automated chemistry laboratories using computer science abstractions28Machine learning in microscopy – insights, opportunities and challenges20Impact of heat pumps and future energy prices on regional inequalities7Research on Automation of Standard Document Classification and Information Extraction Supported by Knowledge Graphs0A revolutionary paradigm in chemistry and materials science research: self-driving laboratories8Automating care by self-maintainability for full laboratory automation9Autonomous Laboratories and Closed-Loop Materials Discovery: A Conceptual Framework for Self-Driving Experimentation0Extraction of chemical synthesis information using the World Avatar4twa: The World Avatar Python package for dynamic knowledge graphs and its application in reticular chemistry10Unified Language of Operation Units for Robot-Executable Synthesis Protocols0Deep video anomaly detection in automated laboratory setting9Artificial intelligence, computational tools and robotics for drug discovery, development, and delivery24Knowledge Management Systems in Business Management Using Knowledge Graphs and Semantic Technologies4Revolutionizing Laboratory Practices: Pioneering Trends in Total Laboratory Automation35The Pistoia Alliance’s methods database project: Instrument, chromatographic data system, and vendor-agnostic digital transfer of machine-readable high-performance liquid chromatography-ultraviolet methods using the allotrope data format6Science acceleration and accessibility with self-driving labs83Artificial intelligence‐powered microscopy: Transforming the landscape of parasitology10El Agente: An autonomous agent for quantum chemistry54Advancing large-molecule discovery with a unified digital platform for data analysis and workflow management1GLOBAL MARKET FOR ARTIFICIAL INTELLIGENCE IN THE CHEMICAL INDUSTRY0A roadmap toward closed-loop autonomous experimentation for engineered nanomaterials3Centralised Orchestration and Strategic Alignment in AI-Agent-Enabled Supply Chains0Advances and critical evaluation of autonomous protein engineering: towards transparent, accessible, and reproducible platforms4NOCTIS: open-source toolkit that turns reaction data into actionable graph networks0Organic synthesis in the 21st century0Self‐Driving Development of Perfusion Processes for Monoclonal Antibody Production1AI agents for solid electrolytes: opportunities, challenges, and future directions14Using Deep Learning to Optimize Knowledge Graph Construction in Digital-Driven Learning0Artificial Intelligence Empowered New Materials: Discovery, Synthesis, Prediction to Validation15ro-crate-rs: Development of a Lightweight RO-Crate Rust Library for Automated Synthetic Biology0Empowering AI ‐Driven Proactive and Reactive Green Innovation: Exploring Knowledge Management, Trust and Sustainability7A review on the advances in non-application specific laboratory automation2The ADePT framework for assessing autonomous laboratory robotics8Reimagining metal-organic framework discovery: Integrating experiment, computation, and artificial intelligence6d-post0Knowledge graph–driven laboratory intelligence for anemia diagnosis using hematological profiles0From Isolation to Agency: Toward Fully Autonomous Laboratory Ecosystems0From Eyes to Cameras to Kinetics: Computer Vision for Chemical Process Monitoring1Research on Intelligent Management and Operation Path Optimization Model for the Entire Patent Lifecycle Based on Knowledge Graph0Beyond manual processing: Robotic-arm automation coupled with machine learning for precision control and correlation insights in perovskite solar cells0Towards Digital Threads for FAIR, Trustworthy, and Human-Centric Bioprocess Development0El agente cuántico: automating quantum simulations1CS-GIN: A cosine similarity-based graph isomorphism network for multi-class anemia classification0Large language model-assisted knowledge graph construction for catalytic systems: Challenges and practical insights0Research on adaptive evolution of knowledge graphs in vocational education empowered by artificial intelligence0A Closed-Loop Robot Scientist for Autonomous Biological Discovery0

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  2. ARTIFICIAL INTELLIGENCE IN PHARMACY DRUG DESIGN

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  6. Automated Rational Design of Metal–Organic Polyhedra

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  7. How AI Helps to Increase Organizations’ Capacity to Manage Complexity – A Research Perspective and Solution Approach Bridging Different Disciplines

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  10. Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses

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  14. A Derived Information Framework for a Dynamic Knowledge Graph and its Application to Smart Cities

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  15. Genesis-DB: a database for autonomous laboratory systems

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  19. OntoPESScan: An Ontology for Potential Energy Surface Scans

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  21. The rise of self-driving labs in chemical and materials sciences

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