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RESEARCH PAPER · Journal of Chemical Information and Modeling · 2023

When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges

Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor V. Tetko

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When Yield Prediction Does Not Yield Prediction: An Overview of the Current ChallengesOriginalAutomatic extraction of FAIR data from publications using LLM5Automatic extraction of FAIR data from publications using LLM12Cost-informed Bayesian reaction optimization17Extracting structured data from organic synthesis procedures using a fine-tuned large language model45Regio-MPNN: predicting regioselectivity for general metal-catalyzed cross-coupling reactions using a chemical knowledge informed message passing neural network8Exploring End-to-End object detection with transformers versus YOLOv8 for enhanced citrus fruit detection within trees26Deep Kernel learning for reaction outcome prediction and optimization19Developing BioNavi for Hybrid Retrosynthesis Planning24Mining Medicinally Relevant Bioreduction Substrates Inspired by Ligand-Based Drug Design2Intermediate Knowledge Enhanced the Performance of N-Acylation Yield Prediction Model0Computer-Aided Retrosynthesis for Greener and Optimal Total Synthesis of a Helicase-Primase Inhibitor Active Pharmaceutical Ingredient20Machine learning-guided strategies for reaction conditions design and optimization49BCDPi: An interpretable multitask deep neural network model for predicting chemical bioconcentration in fish10Suitability of large language models for extraction of high-quality chemical reaction dataset from patent literature25REVOLUTIONIZING CHEMISTRY WITH ARTIFICIAL INTELLIGENCE: ADVANCEMENTS IN RESEARCH AND APPLICATIONS0Intermediate knowledge enhanced the performance of the amide coupling yield prediction model14Performance assessment of various graph neural network architectures for predicting yields in cross-coupling reactions2Predicting reaction conditions: a data-driven perspective10An active representation learning method for reaction yield prediction with small-scale data8Multi‐modal Homogeneous Chemical Reaction Performance Prediction with Graph and Chemical Language Information7Local reaction condition optimization via machine learning1Exploring BERT for Reaction Yield Prediction: Evaluating the Impact of Tokenization, Molecular Representation, and Pretraining Data Augmentation9Object Detection in Foggy Conditions using Deep Neural Networks0Deep Reinforcement Learning-Based Self-Optimization of Flow Chemistry8Towards global reaction feasibility and robustness prediction with high throughput data and bayesian deep learning18Applying Active Learning toward Building a Generalizable Model for Ni-Photoredox Cross-Electrophile Coupling of Aryl and Alkyl Bromides18Interpretation of chemical reaction yields with graph neural additive network1Predicting Reactivity with Machine Learning1Predicting Selectivity in Asymmetric Catalysis with Machine Learning0Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation6The converging moment of chemistry and artificial intelligence: a review and outlook0Empowering Micellar Catalysis and Representation Learning with Limited Data Availability: Surfactant Design Principle Can Boost Yield Predictions2Synergy of Machine Learning and High‐Throughput Experimentation: A Road Toward Autonomous Synthesis8Optimizing Model Learning Performance on a Challenging Heck Reaction Yield Data Set2Automating structure–activity analysis for electrochemical nitrogen reduction catalyst design through multi-agent collaborations19Consensus Prediction of Chemical Reactions with OCHEM-R Platform1Freedom Space 3.0: ML-Assisted Selection of Synthetically Accessible Small Molecules6Artificial intelligence in sustainable manufacturing and chemical processes1Reaction-conditioned generative model for catalyst design and optimization with CatDRX9From Feature‐Based Chemical Similarity to Chemical Language Models—A Paradigm Shift in Computer‐Aided Molecular Design and Property Predictions8Using Yield Profiles to Study Reaction Mechanism3Advancing predictive modeling in computational chemistry through quantum chemistry, molecular mechanics, and machine learning14A comprehensive survey of AI-based retrosynthesis planning: Datasets, models, and tools3Computational data as the fuel for AI in chemistry0Do humans and large language models agree on the quality of synthesis plans?0Machine learning models for catalytic asymmetric reactions of simple alkenes: from enantioselectivity predictions to chemical insights4Protocol-guided evaluation of reaction yield prediction under predictable distribution shifts: a review0When machine learning models learn chemistry II: applying WISP to real-world examples1Infrared Spectral Descriptors for Reaction Yield Prediction: Toward Redefining Experimental Spaces0General-Purpose Models for the Chemical Sciences: LLMs and Beyond6Automated DFT-Machine Learning Integration Enables Data-Efficient and Generalizable Feasibility Predictions in Metallaphotoredox sp 2 –sp 3 Cross-Coupling Reactions2Research on Organic Synthesis Reaction Yield Prediction and Reaction Mechanism Analysis Based on Deep Learning0Learning monotonic constraints for scientific regression: A statistical gradient boosting framework0Deep generative models for pharmaceutical manufacturing process design0Regularized regression in ultra-small chemometric datasets: A methodological case study using FTIR spectra of Schiff bases0Data-Driven, Mechanistically Guided Prediction of Yield and Chemoselectivity in SuFEx Reactions4Chemical Knowledge as Compression: Why Chemistry Still Needs Chemists in the Age of AI0Chemical Language Model Applications in Medicinal Chemistry0Yield Smarter, Not Harder: Good Practices for Machine Learning of Reaction Outcomes0Artificial intelligence in drug discovery — what it is, where we stand and the path forward11Machine Learning for Synthetic Organic Chemistry: Methods, Applications, and Best Practices0Ranking-Based Surrogate Modeling for Bayesian Optimization under Small-Data Conditions0Enzymatic Reaction Feasibility Classification Using Machine Learning Methods0

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