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RESEARCH PAPER · Reaction Chemistry & Engineering · 2020

Artificial intelligence and automation in computer aided synthesis planning

Amol Thakkar, Simon Johansson, Kjell Jorner, David Buttar, Jean‐Louis Reymond, Ola Engkvist

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Artificial intelligence and automation in computer aided synthesis planningOriginalArtificial intelligence-powered microfluidics for nanomedicine and materials synthesis129Inferring experimental procedures from text-based representations of chemical reactions80National Institutes of Health (NIH) Workshop on Reaction Informatics7Innovative computationally designed-spectrofluorimetric method for determination of modafinil in tablets and human plasma6Is Organic Chemistry Really Growing Exponentially?24Is Organic Chemistry Really Growing Exponentially?6Machine learning based interpretation of microkinetic data: a Fischer–Tropsch synthesis case study20Computational mechanistic study in organometallic catalysis: Why prediction is still a challenge35Enhancing preclinical drug discovery with artificial intelligence180The roles of computer-aided drug synthesis in drug development29Introduction to the themed collection on digitalization in reaction engineering1Machine learning for design principles for single atom catalysts towards electrochemical reactions116From Platform to Knowledge Graph: Evolution of Laboratory Automation108ARTIFICIAL INTELLIGENCE IN PHARMACY DRUG DESIGN9Artificial Intelligence and Machine Learning for Lead-to-Candidate Decision-Making and Beyond32Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform180Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction26Synthesis-Aware Generation of Structural Analogues15Machine Learning‐Assisted Microfluidic Synthesis of Perovskite Quantum Dots34Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search1Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation118Boosting autonomous process design and intensification with formalized domain knowledge8ACCELERATING DRUG DISCOVERY BY HIGH-THROUGHPUT EXPERIMENTATION1A field guide to flow chemistry for synthetic organic chemists393Artificial Intelligence in Drug Discovery and Development75Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search27Trends in modern drug discovery and development: A glance in the present millennium2Artificial Intelligence and Machine Learning‐Based New Drug Discovery Process with Molecular Modelling4Putting Chemical Knowledge to Work in Machine Learning for Reactivity12Artificial intelligence in molecular de novo design: Integration with experiment23Reaction Impurity Prediction using a Data Mining Approach**9Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search2Advanced Research Directions on AI for Science, Energy, and Security: Report on Summer 2022 Workshops24Computer-Aided Synthesis Planning for Biocatalysis0Unbiasing Retrosynthesis Language Models with Disconnection Prompts39Artificial intelligence and cheminformatics tools: a contribution to the drug development and chemical science36Synthesis of carbon dots with predictable photoluminescence by the aid of machine learning33Research on Computer Aided Laboratory Based on Cross-Multiplier Multi-Data Flow Collaborative Algorithm0Opportunities for Machine Learning and Artificial Intelligence to Advance Synthetic Drug Substance Process Development39In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science99Artificial Intelligence for Surface‐Enhanced Raman Spectroscopy149Full Modification Control over Retrosynthetic Routes for Guided Optimization of Lead Structures4Autonomous Synthesis and Self-optimizing Reactors1Part III: Data Intelligence and Industrial Applications0Artificial Intelligence in Drug Discovery and Development97Chemistry in a graph: modern insights into commercial organic synthesis planning2Chemoenzymatic multistep retrosynthesis with transformer loops11Continuous flow synthesis enabling reaction discovery61Experimental Assays: Chemical Properties, Biochemical and Cellular Assays,and In Vivo Evaluations1Multienzyme-catalyzed processes in asymmetric synthesis: state of the art and future trends0Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices12Chemoenzymatic Multistep Retrosynthesis with Transformer Loops3Augmenting large language models with chemistry tools762Growing strings in a chemical reaction space for searching retrosynthesis pathways11AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application56Beyond algorithms: The human touch machine-generated titles for enhancing click-through rates on social media14Chemoenzymatic synthesis planning by evaluating the synthetic potential in biocatalysis and chemocatalysis3Machine learning-guided strategies for reaction conditions design and optimization49Advancements and Applications of Artificial Intelligence in Pharmaceutical Sciences: A Comprehensive Review16Machine learning-assisted retrosynthesis planning: Current status and future prospects18A review of large language models and autonomous agents in chemistry269Boosting engineering strategies for plastic hydrocracking applications: a machine learning-based multi-objective optimization framework14Advancing green and white assessment: DFT-assisted spectrofluorimetry for accurate favipiravir quantification in human plasma7Design and optimization of a shared synthetic route for multiple active pharmaceutical ingredients through combined computer aided retrosynthesis and flow chemistry11The Implementation and Impact of Chemical High-Throughput Experimentation at AstraZeneca36Data Driven Modeling of Ziegler–Natta Polypropylene Catalysts: Revisiting the Role of the Internal Donor10Advances in the Design and Discovery of Organic Semiconductors Aided by Machine Learning18Resources for Accelerating Medicine Discovery0Recent Progress in Autonomous Laboratories for Chemical Synthesis4Intelligent extraction of manufacturing system components from natural language using transformer models3Drug Discovery and Optimization With AI4GLOBAL MARKET FOR ARTIFICIAL INTELLIGENCE IN THE CHEMICAL INDUSTRY0LEVERAGING ARTIFICIAL INTELLIGENCE IN MEDICINAL CHEMISTRY: ADVANCES IN DRUG SYNTHESIS, DEVELOPMENT AND DESIGN0Data augmentation in a triple transformer loop retrosynthesis model2Neuro-Symbolic AI in Drug Discovery0Mechanistic and Synthetic Advances in Barton–Kellogg Olefination (2021–2025)0Machine Learning and Autonomous Systems for Accelerated Synthesis1Artificial Intelligence in Drug Discovery and Pharmaceutical Development: Machine Learning Approaches for Molecular Design, Nanomedicine, and Precision Therapeutics3N-Succinylated Canonical vs. Dehydropeptides: Contrasting Self-Assembly Pathways and Hydrogel Properties0Building tomorrow’s medicines: how robotic synthesis is actualizing AI’s drug discovery promise0Mechanism-guided gated attention network with uncertainty quantification for robust soft sensing in complex industrial processes0Green Chemistry Strategies: Achieving Sustainability in Metal‐Based Compounds and Nanomaterials0High-Throughput Methods in Materials Science (Part I): A Review of Chemical and Physical Methods and Automated Sample Logistics0Interpretable Small-Sample Deep Learning with Approximate Attribution Enhancement for Atomically Precise Gold Nanoclusters Synthesis0A survey of transformer and LLM-based architectures, workflows, and systems in drug discovery0Adaptive prioritized expansion for cost-conscious retrosynthetic route planning0

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