Many more programs were created in the 1970s and 1980s but the enthusiasm of these pioneering days had largely dissipated by the 2000s, and the challenge of teaching the computer how to plan organic syntheses earned itself the reputation of a “mission impossible”. I have read and accept the Wiley Online Library Terms and Conditions of UsePredicting Chemical Reactions with Artificial Intelligence and Machine Learning, Proceedings of International Conference on Communication and Computational Technologies, Artificial Intelligence-Designed Stereoselective One-Pot Synthesis of trans-β-Lactams and Its Application to Cholesterol Absorption Inhibitor SCH 47949 Synthesis, Exploration of flow reaction conditions using machine-learning for enantioselective organocatalyzed Rauhut–Currier and [3+2] annulation sequence, Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list, Retrosynthesis with attention-based NMT model and chemical analysis of “wrong” predictions, Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy, Automatic retrosynthetic route planning using template-free models, Direct matter disassembly via electron beam control: electron-beam-mediated catalytic etching of graphene by nanoparticles, CReM: chemically reasonable mutations framework for structure generation, Einsatz von computerbasierten Methoden und künstlicher Intelligenz in der chemischen Innovation, Innovationsmanagement der chemischen Industrie im digitalen Zeitalter, Rapidly sequence-controlled electrosynthesis of organometallic polymers, Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir, Machine learning the ropes: principles, applications and directions in synthetic chemistry, Predicting Regioselectivity in Radical C−H Functionalization of Heterocycles through Machine Learning, Discovery of a synthesis method for a difluoroglycine derivative based on a path generated by quantum chemical calculations, Here, we extend the application of natural language processing architectures to predict reaction properties given a text-based representation of the reaction, using an encoder transformer model combined with a regression layer. 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Synthesis: One-Pot Preparation of trans β-Lactams and Application to Cholesterol Absorption Inhibitor SCH 47949 Synthesis, A robotic platform for flow synthesis of organic compounds informed by AI planning, Identification of strategic molecules for future circular supply chains using large reaction networks, Tracking the rearrangement of atomic configurations during the conversion of FAU zeolite to CHA zeolite, Looking beyond the hype: Applied AI and machine learning in translational medicine, Computational design of syntheses leading to compound libraries or isotopically labelled targets, Integration of machine learning approaches for accelerated discovery of transition-metal dichalcogenides as Hg0 sensing materials, Automatic mapping of atoms across both simple and complex chemical reactions, Toward Design of Novel Materials for Organic Electronics, Deep Learning Accelerated Gold Nanocluster Synthesis, Automated De Novo Drug Design: Are We Nearly There Yet?, High Throughput 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using Graph Convolutional Networks., Recent Trends, Technical Concepts and Components of Computer-Assisted Orthopedic Surgery Systems: A Comprehensive Review, Rethinking drug design in the artificial intelligence era, Predicting Retrosynthetic Reactions using Self-Corrected Transformer Neural Networks, Machine Learning for Catalysis Informatics: Recent Applications and Prospects, Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis, Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery, Synthetic organic chemistry driven by artificial intelligence, Prediction of Major Regio‐, Site‐, and Diastereoisomers in Diels–Alder Reactions by Using Machine‐Learning: The Importance of Physically Meaningful Descriptors, Propagation of Oscillating Chemical Signals through Reaction Networks, Prediction of Major Regio‐, Site‐, and Diastereoisomers in Diels–Alder Reactions by Using Machine‐Learning: The Importance of Physically Meaningful Descriptors, Propagation of Oscillating Chemical Signals through Reaction Networks, SCScore: Synthetic Complexity Learned from a Reaction Corpus,

B., Granda, J. M. & Cronin, L. How to explore chemical space using algorithms and automation. "drugs, 83 nutraceuticals and 5,086 experimental drugs. Sellwood, M. A., Ahmed, M., Segler, M. H. & Brown, N. Artificial intelligence in drug discovery. 2019, 3, 589–604. Unlike reaction prediction and retrosynthetic models, reaction yields © 2008-2020 ResearchGate GmbH. Chuang, K. V. & Keiser, M. J. abstracts to ensure comprenhensive literature searches. A graph-convolutional neural network model for the prediction of chemical reactivity. Murray, P. M. et al.