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RESEARCH PAPER · Angewandte Chemie International Edition · 2020

Molecular Machine Learning: The Future of Synthetic Chemistry?

Philipp Miro Pflüger, Frank Glorius

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Molecular Machine Learning: The Future of Synthetic Chemistry?OriginalDeep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently55A review on machine learning algorithms for the ionic liquid chemical space196DeepReac+: deep active learning for quantitative modeling of organic chemical reactions52Trends in computational molecular catalyst design27C–H Activation: Toward Sustainability and Applications833FragNet, a Contrastive Learning-Based Transformer Model for Clustering, Interpreting, Visualizing, and Navigating Chemical Space24A systematic comparison study on hyperparameter optimisation of graph neural networks for molecular property prediction14Applying Machine Learning to Rechargeable Batteries: From the Microscale to the Macroscale166Applying Machine Learning to Rechargeable Batteries: From the Microscale to the Macroscale56Augmenting Adaptive Machine Learning with Kinetic Modeling for Reaction Optimization20Late-stage C–H functionalization offers new opportunities in drug discovery837Application of an Electrochemical Microflow Reactor for Cyanosilylation: Machine Learning-Assisted Exploration of Suitable Reaction Conditions for Semi-Large-Scale Synthesis36Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space69Computer‐Aided Living Polymerization Conducted under Continuous‐Flow Conditions†22Implicitly perturbed Hamiltonian: a class of versatile and general-purpose molecular representations for machine leaning0New trends in nonconventional carbon dot synthesis60Enabling Techniques for Organic Synthesis9Intelligent host engineering for metabolic flux optimisation in biotechnology12Analysis and prediction of anion- and temperature responsive behaviours of luminescent Ru( ii )-terpyridine complexes by using Boolean, fuzzy logic, artificial neural network and adapted neuro fuzzy inference models13AI-Driven Synthetic Route Design Incorporated with Retrosynthesis Knowledge60Implicitly perturbed Hamiltonian as a class of versatile and general-purpose molecular representations for machine learning9How to embrace the age of intelligence——taking chemistry as an example1Fuzzy Logic, Artificial Neural Network, and Adaptive Neuro-Fuzzy Inference Methodology for Soft Computation and Modeling of Ion Sensing Data of a Terpyridyl-Imidazole Based Bifunctional Receptor21Electropolymerized Molecularly Imprinted Polymer Synthesis Guided by an Integrated Data-Driven Framework for Cortisol Detection71A Method of Improving Oral English Teaching Based on PLS-SEM2Neuro-Fuzzification Architecture for Modeling of Electrochemical Ion-Sensing Data of Imidazole-Dicarboxylate-Based Ru(II)–Bipyridine Complex22Machine Learning Yield Prediction from NiCOlit, a Small-Size Literature Data Set of Nickel Catalyzed C–O Couplings87Reaxtica: A knowledge-guided machine learning platform for fast and accurate reaction selectivity and yield prediction0Computational Catalyst Design for Dry Reforming of Methane: A Review40Reaxtica: A knowledge-guided machine learning platform for fast and accurate reaction selectivity and yield prediction1Machine Learning Assisted Graphdiyne-Based Nanozyme Discovery55Neural network and decision tree-based machine learning tools to analyse the anion-responsive behaviours of emissive Ru( ii )–terpyridine complexes12Facile and highly precise pH-value estimation using common pH paper based on machine learning techniques and supported mobile devices17Human brain-inspired chemical artificial intelligence tools for the analysis and prediction of the anion-sensing characteristics of an imidazole-based luminescent Os( ii )-bipyridine complex7Improving molecular machine learning through adaptive subsampling with active learning24Organic reaction mechanism classification using machine learning148Electrochemical Carbon-Ferrier Rearrangement Using a Microflow Reactor and Machine Learning-Assisted Exploration of Suitable Conditions18Multi-channel anion sensing behaviour of a Ru(II)-bipyridine complex based on benzothiazolyl pyrazole ligand: Experimental and implication of machine learning tools for data prediction7Harnessing Deep Neural Networks to Analyze Multi‐Channel Anion Sensing Characteristics of a Ru(II)‐Pyrazolyl‐Bis(Benzimidazole) Complex3An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning23Realizing Molecular Machine Learning Through Communications for Biological AI29Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data45Predicting psycho-somatic disorders in online activity using multi-layer perceptron0A fluorescence based dual sensor for Zn 2+ and PO 4 3− and the application of soft computing methods to predict machine learning outcomes4An O -vanillin scaffold as a selective chemosensor of PO 4 3− and the application of neural network based soft computing to predict machine learning outcomes3Automated approaches, reaction parameterisation, and data science in organometallic chemistry and catalysis: towards improving synthetic chemistry and accelerating mechanistic understanding20Fluorescent graphene quantum dots-enhanced machine learning for the accurate detection and quantification of Hg 2+ and Fe 3+ in real water samples17Molecular machines working at interfaces: physics, chemistry, evolution and nanoarchitectonics25An evolutionary algorithm for interpretable molecular representations7Predicting Lewis Acidity: Machine Learning the Fluoride Ion Affinity of p‐Block‐Atom‐Based Molecules35Predicting Lewis Acidity: Machine Learning the Fluoride Ion Affinity of p‐Block‐Atom‐Based Molecules1Machine Learning Prediction of Quantum Yields and Wavelengths of Aggregation-Induced Emission Molecules14Bayesian optimization assisted screening conditions for visible light-induced hydroxy-perfluoroalkylation5Deep learning-driven QSPR models for accurate properties estimation in organic solar cells using extended connectivity fingerprints21Integrating digital chemistry within the broader chemistry community11ROBERT : Bridging the Gap Between Machine Learning and Chemistry49CTsynther: Contrastive Transformer Model for End-to-End Retrosynthesis Prediction4Molecular complexity as a driving force for the advancement of organic synthesis60Investigation of arene and heteroarene nitration supported by high-throughput experimentation and machine learning0Machine learning workflows beyond linear models in low-data regimes18Reaction development: a student's checklist15Impact of Membership Functions on the Performance of AI‐Assisted Neuro‐Fuzzy System for Analysis of Anion‐Responsive Behaviours of Polypyridyl‐Imidazole Based Ru(II) Receptors1Deep-Learning-Assisted Understanding of the Self-Assembly of Miktoarm Star Block Copolymers10High-precision prediction of fluorescence wavelength of organic based on ensemble automatic machine learning method and online querying6Efficient Machine Learning for Yield Prediction in Transition Metal-Catalyzed meta -C(sp 2 )–H Bond Activation and Other Reactions2AI-driven pilot platforms and computational pharmaceutics: accelerating innovation in small molecule drug development under industry 4.0 and 5.0 paradigms1TAL-GA: A task-adaptive and lightweight generative architecture for multi-property molecular design in drug discovery1Anion- and acid-responsive molecular switches based on substituted pyridil-imidazole derivatives mimic multiple boolean and fuzzy logic operations1Interfacial charge transfer dynamics between MA0.5Cs0.5PbBr3 and 8-aminoquinoline and the application of AI–ML-based soft computing to predict photoluminescence quantum yield0Machine Learning for Synthetic Organic Chemistry: Methods, Applications, and Best Practices0Screening and experimental validation of bifunctional organic lithium salts for direct regeneration of spent LiFePO4 cathodes0Machine Learning-Guided Strategy Selection and Condition Prediction for Photoredox Catalysis0

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