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RESEARCH PAPER · Machine Learning Science and Technology · 2021

Prediction of chemical reaction yields using deep learning

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean‐Louis Reymond

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Prediction of chemical reaction yields using deep learningOriginalCompletion of Partial Reaction Equations7Completion of Partial Reaction Equations4Data augmentation strategies to improve reaction yield predictions and estimate uncertainty26Data augmentation strategies to improve reaction yield predictions and estimate uncertainty17Chemical data intelligence for sustainable chemistry68DeepReac+: deep active learning for quantitative modeling of organic chemical reactions52Toward Machine Learning-Enhanced High-Throughput Experimentation155Transformative Applications of Machine Learning for Chemical Reactions4Mapping the space of chemical reactions using attention-based neural networks356Organic reactivity from mechanism to machine learning175ExtractionScore: A Quantitative Framework for Evaluating Synthetic Routes on Predicted Liquid–Liquid Extraction Performance5Graph Neural Networks for Predicting Chemical Reaction Performance1Machine Learning for Chemical Reactions437Evaluating the Performance of a Transformer-based Organic Reaction Prediction Model4Reusability report: Learning the language of synthetic methods used in medicinal chemistry4Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP9Machine Learning Force Fields: Recent Advances and Remaining Challenges1273D Computer Vision Models Predict DFT-Level HOMO-LUMO Gap Energies from Force-Field-Optimized Geometries0Prediction of Multicomponent Reaction Yields Using Machine Learning33How AI for Synthesis Can Help Tackle Challenges in Molecular Discovery2National Institutes of Health (NIH) Workshop on Reaction Informatics7Reaction Data Curation I: Chemical Structures and Transformations Standardization36Highly accurate prediction of reaction performance and enantioselectivity with a uniform machine learning protocol0IMG2SMI: Translating Molecular Structure Images to Simplified Molecular-input Line-entry System8Prediction of Reaction Yield for Buchwald‐Hartwig Cross‐coupling Reactions Using Deep Learning23Reactions’ Descriptors Selection and Yield Estimation Using Metaheuristic Algorithms and Voting Ensemble1The Evolution of Data-Driven Modeling in Organic Chemistry185Automated Exploration of Prebiotic Chemical Reaction Space: Progress and Perspectives21Machine learning modelling of chemical reaction characteristics: yesterday, today, tomorrow13Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges41Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction142Discovering New Chemistry with an Autonomous Robotic Platform Driven by a Reactivity-Seeking Neural Network76Progress towards machine learning reaction rate constants58Geometric deep learning on molecular representations373Low-cost prediction of molecular and transition state partition functions via machine learning8Predicting reaction conditions from limited data through active transfer learning78Reaction classification and yield prediction using the differential reaction fingerprint DRFP178Routescore: Punching the Ticket to More Efficient Materials Development20Generalizing Performance Equations in Heterogeneous Catalysis from Hybrid Data and Statistical Learning18Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity38Regression Transformer enables concurrent sequence regression and generation for molecular language modelling6X-MOL: large-scale pre-training for molecular understanding and diverse molecular analysis66Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability93Application of machine learning for advanced material prediction and design123Machine intelligence for chemical reaction space124Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki–Miyaura Coupling189Process Mining and Deep Neural Network approach for the Prediction of Business Process Outcome5Unified Deep Learning Model for Multitask Reaction Predictions with Explanation129Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network43Software tools for green and sustainable chemistry25Modeling of the Crystallization Conditions for Organic Synthesis Product Purification Using Deep Learning3Discovering Circular Process Solutions through Automated Reaction Network Optimization11Machine Learning Applications for Chemical Reactions46An Ensemble Structure and Physicochemical (SPOC) Descriptor for Machine‐Learning Prediction of Chemical Reaction and Molecular Properties35Machine Learning for Chemical Reactivity: The Importance of Failed Experiments217Maschinelles Lernen zur Vorhersage chemischer Reaktivität: Die Bedeutung “gescheiterter” Experimente8Evaluation guidelines for machine learning tools in the chemical sciences180GraphRXN: A Novel Representation for Reaction Prediction0Network search algorithms and scoring functions for advanced‐level computerized synthesis planning18A transfer learning approach for reaction discovery in small data situations using generative model15Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction26Extended Connectivity Fingerprints as a Chemical Reaction Representation for Enantioselective Organophosphorus-Catalyzed Asymmetric Reaction Prediction25Artificial Intelligence for Retrosynthesis Prediction92Reaxtica: A knowledge-guided machine learning platform for fast and accurate reaction selectivity and yield prediction0Reaxtica: A knowledge-guided machine learning platform for fast and accurate reaction selectivity and yield prediction1Black-box optimization algorithms for chemical synthesis and reaction condition optimization1Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation17Bridging Chemical Knowledge and 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pathways13Training a robotic arm to estimate the weight of a suspended object6Machine Learning Prediction of High-Yield Cobalt- and Nickel-Catalyzed Borylations10Data-Driven Modeling Methods and Techniques for Pharmaceutical Processes48Fake it until you make it? 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  2. Completion of Partial Reaction Equations

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  3. Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

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  4. Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

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  8. Transformative Applications of Machine Learning for Chemical Reactions

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  9. Mapping the space of chemical reactions using attention-based neural networks

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  19. Prediction of Multicomponent Reaction Yields Using Machine Learning

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  21. National Institutes of Health (NIH) Workshop on Reaction Informatics

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  23. Highly accurate prediction of reaction performance and enantioselectivity with a uniform machine learning protocol

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