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RESEARCH PAPER · Accounts of Chemical Research · 2021

Automated Experimentation Powers Data Science in Chemistry

Yao Jun Shi, Paloma L. Prieto, Tara Zepel, Shad Grunert, Jason E. Hein

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Automated Experimentation Powers Data Science in ChemistryOriginalA review on machine learning algorithms for the ionic liquid chemical space196Enantioselective sensing of insect pheromones in water7Machine learning and chemometrics for electrochemical sensors: moving forward to the future of analytical chemistry147Organic Sonochemistry: A Chemist’s Timely Perspective on Mechanisms and Reactivity153Positioning for a sustainable future—Role of chemical engineers in transforming pharmaceutical process development5Machine‐Assisted Preparation of a Chiral Diamine Ligand Library and In Silico Screening Using Ab Initio Structural Parameters for Heterogeneous Chiral Catalysts4Standardisierung 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 NMR29Machine Learning Aids Classification and Discrimination of Noncanonical DNA Folding Motifs by an Arrayed Host:Guest Sensing System59Data Science Meets Physical Organic Chemistry123High‐Throughput and Combinatorial Approaches for the Development of Multifunctional Polymers40Crowds, citizens, and science: a multi-dimensional framework and agenda for future research54Material Evolution with Nanotechnology, Nanoarchitectonics, and Materials Informatics: What will be the Next Paradigm Shift in Nanoporous Materials?163The Evolution of Data-Driven Modeling in Organic Chemistry185Implications of the BATTERY 2030+ AI‐Assisted Toolkit on Future Low‐TRL Battery Discoveries and Chemistries65A transfer learning protocol for chemical catalysis using a recurrent neural network adapted from natural language processing37Machine learning for design principles for single atom catalysts towards electrochemical reactions116A chemistry‐inspired neural network kinetic model for oxidative coupling of methane from high‐throughput data12Autonomous Multi‐Step and Multi‐Objective Optimization Facilitated by Real‐Time Process Analytics85Ligand-Accelerated Catalysis in Scandium(III)-Catalyzed Asymmetric Spiroannulation Reactions7Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics51The case for data science in experimental chemistry: examples and recommendations83Machine Learning in Computational Chemistry1Computational Catalyst Design with Data–Driven Tools – General Approaches and Applications1Mechanistic Inference from Statistical Models at Different Data-Size Regimes37Machine learning, artificial intelligence, and chemistry: How smart algorithms are reshaping simulation and the laboratory35Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab294Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation17Data Curation and Optimization Techniques: A Systematic Mapping Study0Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation118Applications of Deep Learning for Drug Discovery Systems with BigData16Implementation of High Throughput Experimentation across Medicinal Chemistry, Process Chemistry and Materials Science5Enabling Technologies in Carbohydrate Chemistry: Automated Glycan Assembly, Flow Chemistry and Data Science28Accelerating reaction modeling using dynamic flow experiments, part 1: design space exploration21Autonomous optimization of an organic solar cell in a 4-dimensional parameter space50Determination of enantiomeric excess and diastereomeric excess via optical methods. Application to α-methyl-β-hydroxy-carboxylic acids8Synthesize in a Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis1Organic reaction mechanism classification using machine learning148Molecular Machine Learning for Chemical Catalysis: Prospects and Challenges88Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening34Self-regulation and Peer Collaboration among Students of Higher Education in Digital Learning Space: A Systematic Literature Review of JCR High Impact Factor2Accelerated Electrosynthesis Development Enabled by High-Throughput Experimentation11Artificial Intelligence in Pharmaceutical Sciences132Automation, analytics and artificial intelligence for chemical synthesis28Training a robotic arm to estimate the weight of a suspended object6A MOFs-Based mixed-matrix membrane with improved chemical stability and robust mechanical properties19Cu Oxamate-Promoted Cross-Coupling of α-Branched Amines and Complex Aryl Halides: Investigating Ligand Function through Data Science20Integrating Machine Learning and Color Chemistry: Developing a High-School Curriculum toward Real-World Problem-Solving18Novel solid-state synthesis of surfactant- and solvent-free Pd tetrahedron nanocatalysts7Enabling High Throughput Kinetic Experimentation by Using Flow as a Differential Kinetic Technique**10Enabling High Throughput Kinetic Experimentation by Using Flow as a Differential Kinetic Technique**0An interpretable and transferrable vision transformer model for rapid materials spectra classification27Automated approaches, reaction parameterisation, and data science in organometallic chemistry and catalysis: towards improving synthetic chemistry and accelerating mechanistic understanding20Automated processing of chromatograms: a comprehensive python package with a GUI for intelligent peak identification and deconvolution in chemical reaction analysis5Autonomous millimeter scale high throughput battery research system12Calibration-free reaction yield quantification by HPLC with a machine-learning model of extinction coefficients17Development of an automated platform for monitoring microfluidic reactors through multi-reactor integration and online (chip-)LC/MS-detection12Machine learning approaches for screening of materials in flexible electronic devices0Precise control of process parameters for >23% efficiency perovskite solar cells in ambient air using an automated device acceleration platform42Autonomous millimeter scale high throughput battery research system (Auto-MISCHBARES)0CIRCA: Cloud-based intelligent robotic system for chemical analysis in streamlining and automating open-ended measurement tasks0Autonomous millimeter scale high throughput battery research system (Auto-MISCHBARES)1Autonomous millimeter scale high throughput battery research system (Auto-MISCHBARES)0A Slug Flow Platform with Multiple Process Analytics Facilitates Flexible Reaction Optimization36An integrated self-optimizing programmable chemical synthesis and reaction engine50The role of IT in sustainable environmental management: A global perspective review25AI in analytical chemistry: Advancements, challenges, and future directions106Data-oriented protein kinase drug discovery10Modern Automation in Organic Synthesis Laboratories5Self-Optimizing Flow Reactions for Sustainability: An Experimental Bayesian Optimization Study30Potential application of artificial intelligence in cancer therapy17Software Tools for Green and Sustainable Chemistry3Utilization of artificial intelligence and machine learning in chemistry education: a critical review27Recent progress in artificial intelligence and machine learning for novel diabetes mellitus medications development11High‐Throughput Experimentation (HTE) Applied to the Synthesis of API Impurities: A Case Study in Oxidative Decarboxylation of Aryl Acetic Acids0Data Science Guiding Analysis of Organic Reaction Mechanism and Prediction8Case Studies of Dimensionality in Chemical Data2Revolutionizing chemical science: Computer-aided modeling for process visualization0Sparse identification of chemical reaction mechanisms from limited concentration profiles1Calculating the Precision of Student-Generated Datasets Using RStudio3Innovative 96-Well Plate Imaging for Quantifying Hydrogen Peroxide in Cow’s Milk: A Practical Teaching Tool for Analytical Chemistry6Carbohydrate Synthesis is Entering the Data‐Driven Digital Era3Controllable Radical Reactions of 1,3-Dienes with Light21Dynamic Simulation of a Non-linear CSTR Using Scilab/Xcos®: a Practical Approach for Chemical Engineering Education0A Helping Hand: A Survey About AI-Driven Experimental Design for Accelerating Scientific Research5Experimental Measurements, Molecular Dynamics Simulations, and Machine Learning Predictions for the γ‐Butyrolactone– N,N ‐Dimethylacetamide Binary System0You Only Put Your Nanoparticle: A Fully Automated System for Nanoparticle Washing Enabled by Vision and Language AI0Production of Polymer Monomers through Integrated Catalytic Approaches3Universal peptide synthesis via solid-phase methods fused with chemputation15Atomic-scale characterization: a review of advances in microscopy, spectroscopy, and machine learning11Automating quantum computing laboratory experiments with an agent-based AI framework18Sculpting the future: harnessing artificial intelligence for revolutionary drug discovery0Artificial intelligence for regulatory compliance in chemical engineering industries0Generalization of High-Throughput Experimentation in Organic Chemistry: Case Study on the Flortaucipir Synthesis0Electrolyte design strategies for next-generation supercapacitors and metal-ion batteries11Toward Next-Generation Semiartificial Photosynthesis: Multidisciplinary Engineering of Biohybrid Systems60Efficient Machine Learning for Yield Prediction in Transition Metal-Catalyzed meta -C(sp 2 )–H Bond Activation and Other Reactions2Triboelectric Nanogenerator‐Enabled Smart Agriculture: Self‐Powered Sensing, Monitoring, and Environmental Control Systems5Fully automated and high-fidelity robotic platform enabling accelerated discovery of nanocatalysts2Do Self-Driving Laboratories Accelerate Discovery or Automate Uncertainty, Bias, and Irreproducible Decisions?0PyMESpec: a Python toolbox for automated modulation excitation spectroscopic data analysis and transient experiments0An Overview of Ultrasound Irradiation as A Greener Approach in Chemistry for Rapid and Efficient Synthesis0Data Science-Assisted Workflow for Reaction Optimization in Process Chemistry2Classification of DNA secondary structures by combining multiple spectral techniques with machine learning0A fully adaptive automated system for nanoparticle washing enabled by vision and language AI0Chem-SDI: Segmentation, detection, and inference model for AI robotic chemists in automated liquid-liquid extraction workflow0Toward autonomous experimentation: Bayesian optimization over problem formulation space for accelerated alloy development0Agricultural-based biopolymer packaging films and AI-integrated smart double-layer systems: Trends and innovations in food science and technology0Machine-learning modeling and optimization of electro-osmotic dewatering of wastewater sludge: Current status and challenges0Photocorrosion, Protection, and Predictive Design in Solar Water Splitting0Artificial Intelligence in Organic Synthesis0

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  2. Enantioselective sensing of insect pheromones in water

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  5. Positioning for a sustainable future—Role of chemical engineers in transforming pharmaceutical process development

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  7. Standardisierung und Kontrolle von Grignard‐Reaktionen mittels Online‐NMR in einer universellen chemischen Syntheseplattform

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  50. Enabling High Throughput Kinetic Experimentation by Using Flow as a Differential Kinetic Technique**

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