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reaction prediction

11 papers

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molecular representation (5) graph neural network (5) drug discovery (3) molecular graph (2) chemical reaction (2) chemical reaction prediction (2) non-autoregressive model (2) retrosynthetic planning (2) chemical synthesis (2) electron redistribution (2)

Papers

TRACE: Transformation-Aware Graph Refinement for Reaction Condition Prediction AAAI 2026 A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges IJCAI 2023 Doubly Stochastic Graph-based Non-autoregressive Reaction Prediction IJCAI 2023 Learning Chemical Rules of Retrosynthesis with Pre-training AAAI 2023 Retrosynthetic Planning with Dual Value Networks ICML 2023 Chemical-Reaction-Aware Molecule Representation Learning ICLR 2022 GNN-Retro: Retrosynthetic Planning with Graph Neural Networks AAAI 2022 Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction ICML 2021 Event2Mind: Commonsense Inference on Events, Intents, and Reactions ACL 2018 Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network NeurIPS 2017 A Machine Learning Approach to Predict Chemical Reactions NeurIPS 2011