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RESEARCH PAPER · Journal of Cheminformatics · 2023

A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data

Baiqing Li, Shimin Su, Chan Zhu, Jie Lin, Xinyue Hu, Lebin Su, Zhunzhun Yu, Kuangbiao Liao, Hongming Chen

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42 direct citing works

A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation dataOriginalAn artificial intelligence course for chemical engineers12Transfer learning for a foundational chemistry model41Prediction of Organic Chemical Reactions Using Cyclical Learning Rate Based Long-Short Term Memory1A focus on molecular representation learning for the prediction of chemical properties22Self-Supervised Contrastive Molecular Representation Learning with a Chemical Synthesis Knowledge Graph19AutoTemplate: Enhancing Chemical Reaction Datasets forMachine Learning Applications in Organic Chemistry1A green, facile, and practical preparation of capsaicin derivatives with thiourea structure3AI for organic and polymer synthesis36AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry25Bidirectional Chemical Intelligent Net: A unified deep learning–based framework for predicting chemical reactions0Molecular representation learning based on Transformer with fixed-length padding method1Intermediate Knowledge Enhanced the Performance of N-Acylation Yield Prediction Model0De novo drug design through gradient-based regularized search in information-theoretically controlled latent space6Machine learning-guided strategies for reaction conditions design and optimization49Artificial Intelligence-Driven Development of Nickel-Catalyzed Enantioselective Cross-Coupling Reactions25Intermediate knowledge enhanced the performance of the amide coupling yield prediction model14HiRXN: Hierarchical Attention-Based Representation Learning for Chemical Reaction5An active representation learning method for reaction yield prediction with small-scale data8Bidirectional Chemical Intelligent Net: A unified deep learning–based framework for predicting chemical reaction3Machine Learning Accelerated Analysis of Chemical Reaction Networks for Gas-Phase Reaction Systems2Artificial Intelligence in Chemistry Research─Implications for Teaching and Learning36Mechanistic Exploration and Kinetic Modeling Through In Silico Data Generation and Probabilistic Machine Learning Analysis11Local reaction condition optimization via machine learning1Production and evaluation of high-throughput reaction data from an automated chemical synthesis platform5Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation6MEN: leveraging explainable multimodal encoding network for precision prediction of CYP450 inhibitors3Self-driving laboratories with artificial intelligence: An overview of process systems engineering perspective14A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis planning14Multilevel Fusion Graph Neural Network for Molecule Property Prediction4Tackling the issue of confined chemical space with AI-based de novo drug design and molecular optimization6Optimizing Model Learning Performance on a Challenging Heck Reaction Yield Data Set2Graph Neural Networks in Modern AI-Aided Drug Discovery87Progress of AI-Driven Drug–Target Interaction Prediction and Lead Optimization23Three-dimensional geometric deep learning for reaction prediction with equivariant graph transformer7Implications of VOC oxidation in atmospheric chemistry: development of a comprehensive AI model for predicting reaction rate constants3Efficient Machine Learning for Yield Prediction in Transition Metal-Catalyzed meta -C(sp 2 )–H Bond Activation and Other Reactions2An overview of reaction outcome prediction with physics-based and data-driven methods2Exploring the unknown: automated methods for finding novel and unexpected reaction pathways1Geometric vs. global knowledge in GNNs: a controlled leakage study for early–late TS classification of the isomerization of the 2-norbornyl carbocation0Artificial Intelligence in Drug Discovery: Integrative Advances From Data to Therapeutic Innovation13The Role of AI and Advanced Computational Techniques in Transforming Shape Memory Alloy Research0ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction Models6Enzyme association for environmental biotransformation reactions through contrastive learning of reaction center-specific fingerprints0DAPM:Dual Path Yield Prediction Model Integrating Anti-Noise Convolution and Position Compensation0Harnessing Artificial Intelligence (AI) for a greener future: a review of AI advancements in green chemistry, chemical processes and sustainable materials3

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