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RESEARCH PAPER · Accounts of Chemical Research · 2020

Digitizing Chemistry Using the Chemical Processing Unit: From Synthesis to Discovery

Liam Wilbraham, S. Hessam M. Mehr, Leroy Cronin

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Digitizing Chemistry Using the Chemical Processing Unit: From Synthesis to DiscoveryOriginalMachine learning and chemometrics for electrochemical sensors: moving forward to the future of analytical chemistry147You Wouldn’t Download a Molecule! Now, ChemSCAD Makes It Possible4Olympus: a benchmarking framework for noisy optimization and experiment planning69Machine learning directed drug formulation development335Artificial Neural Networks for Pyrolysis, Thermal Analysis, and Thermokinetic Studies: The Status Quo72Standardisierung und Kontrolle von Grignard‐Reaktionen mittels Online‐NMR in einer universellen chemischen Syntheseplattform1Standardization and Control of Grignard Reactions in a Universal Chemical Synthesis Machine using online NMR29Bridging the Void: Halogen Bonding and Aromatic Interactions to Program Luminescence and Electronic Properties of π-Conjugated Materials in the Solid State90National Institutes of Health (NIH) Workshop on Reaction Informatics7Chemputation and the Standardization of Chemical Informatics73Is Organic Chemistry Really Growing Exponentially?24Is Organic Chemistry Really Growing Exponentially?6Intelligent host engineering for metabolic flux optimisation in biotechnology12Novel Reagent Space: Identifying Unorderable but Readily Synthesizable Building Blocks9Modern nanoscience: Convergence of AI, robotics, and colloidal synthesis45Prediction of solar cell materials via unsupervised literature learning11Hydrodynamics and Mixing in a Novel Design of Compact Microreactors: Arc Flow Inverters8Predicting reaction conditions from limited data through active transfer learning78Prospects and challenges for autonomous catalyst discovery viewed from an experimental perspective46The way to AI-controlled synthesis: how far do we need to go?13From Platform to Knowledge Graph: Evolution of Laboratory Automation108Neural networks applied in kinetic analysis of complex nucleation-growth processes: Outstanding solution for fully overlapping reaction mechanisms11Exploration of Ultralarge Compound Collections for Drug Discovery152On-the-Fly Mass Spectrometry in Digital Microfluidics Enabled by a Microspray Hole: Toward Multidimensional Reaction Monitoring in Automated Synthesis Platforms49Analytical Tools Integrated in Continuous-Flow Reactors: Which One for What?63Sequential Properties Representation Scheme for Recurrent Neural Network-Based Prediction of Therapeutic Peptides37Digitization and validation of a chemical synthesis literature database in the ChemPU89Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab294High-throughput discovery of chemical structure-polarity relationships combining automation and machine-learning techniques42Image-based machine learning for materials science54Automated discovery of nanomaterials via drug aggregation induced emission12Machine learning for yield prediction for chemical reactions using in situ sensors11Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation118Accelerating reaction modeling using dynamic flow experiments, part 1: design space exploration21Integrating autonomy into automated research platforms32Model-based evaluation and data requirements for parallel kinetic experimentation and data-driven reaction identification and optimization13Synthesize in a Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis1Unveiling the synthesis patterns of nanomaterials: a text mining and meta-analysis approach with ZIF-8 as a case study9What is missing in autonomous discovery: open challenges for the community44Machine Learning and Digital Manufacturing Approaches for Solid‐State Materials Development5Enabling technology and core theory of synthetic biology65Progress of Artificial Intelligence in Drug Synthesis and Prospect of Its Application in Nitrification of Energetic Materials8A Universal Chemical Constructor to Explore the Nature and Origin of Life3An Ecosystem for Digital Reticular Chemistry52AlphaFlow: autonomous discovery and optimization of multi-step chemistry using a self-driven fluidic lab guided by reinforcement learning215Autonomous experimental systems in materials science2267 million natural product-like compound database generated via molecular language processing45Stereospecific Reagent‐Controlled Homologation Using Carbenoids Generated by Sulfoxide–Metal Exchange2Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use37Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use6Digitizing protocols into single reactors for the one-pot synthesis of nanomaterials2Robotic Modules for the Programmable Chemputation of Molecules and Materials38Application of Artificial Intelligence in the Exploration and Optimization of Biomedical Nanomaterials91Exploration and Insights on Topology Adjustment of Giant Heterometallic Cages Featuring Inorganic Skeletons Assisted by Machine Learning32False Positives and the Challenge of Testing the Alien Hypothesis14Artificial neural networks in kinetic analysis of glass crystallization: The case of complex nucleation-growth mechanisms2Application of object detection and action recognition toward automated recognition of chemical experiments8Automated processing of chromatograms: a comprehensive python package with a GUI for intelligent peak identification and deconvolution in chemical reaction analysis5Certain Investigations on Machine Learning Models for Material Processing0Digital chemistry: navigating the confluence of computation and experimentation – definition, status quo, and future perspective11Bringing digital synthesis to Mars1Universal chemical programming language for robotic synthesis repeatability39A dynamic knowledge graph approach to distributed self-driving laboratories108An integrated self-optimizing programmable chemical synthesis and reaction engine50Automation of air-free synthesis0Data-oriented protein kinase drug discovery10An Automated Robotic Interface for Assays: Facilitating Machine Learning in Drug Discovery by the Automation of Physicochemical Property Assays4Progress in the Computer‐Aided Analysis in Multiple Aspects of Nanocatalysis Research4THETA as an Efficient Cu-Binding Ligand for Manual and Automated “Click” Synthesis: the Rufinamide Case5Machine Learning Optimizing Enzyme/ZIF Biocomposites for Enhanced Encapsulation Efficiency and Bioactivity30Use of Artificial Intelligence in Improving Coal Processing1Digital Fingerprinting of Complex Liquids Using a Reconfigurable Multi‐Sensor System with Foundation Models3Roboticized AI-assisted microfluidic photocatalytic synthesis and screening up to 10,000 reactions per day62Application and integration of computer vision technologies for automated recognition and recording of chemical experiments23D printed sensors0Design and computational screening of high-energy, low-sensitivity bistetrazole-based energetic molecules5Unified Language of Operation Units for Robot-Executable Synthesis Protocols0Artificial Intelligence Enabled Biomineralization for Eco‐Friendly Nanomaterial Synthesis: Charting Future Trends56OmicsCam Enables Trimodal Profiling of Mitochondrial Genome Editing1Artificial Intelligence Guided Single Atom Catalysts: From Precise Design to Industrial‐Grade Preparation29Autonomous Materials Synthesis Laboratories: Integrating Artificial Intelligence with Advanced Robotics for Accelerated Discovery4Universal peptide synthesis via solid-phase methods fused with chemputation15Robot-assisted mapping of chemical reaction hyperspaces and networks15Artificial intelligence/machine learning of polymer materials and discovery chemistry5Data as a Key Resource in Catalysis: A Community Account7An Intelligent Management Model for College-Level Reagent Repositories in Universities1Organic synthesis in the 21st century0Automation and AI-Powered Prediction in Chromatographic Separation13Achieving Operational Universality through a Turing Complete Chemputer0Machine Learning and Autonomous Systems for Accelerated Synthesis1ElectroChemputer with integrated monitoring for programmable electrochemistry6Design of sports training visualization method based on motion capture sensing and ultra multi-objective evolutionary algorithm0Coordination-Driven Self-Assembly of Arene–Ruthenium Complexes: From Design to Applications0Leveraging the Synergy between Mechanistic Insight and Machine Learning for Predictive Structure–Performance Relationships in Organic Synthesis0

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