conftrace_

reaction prediction

10 papers

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Co-occurring keywords

molecular representation (64) graph neural network (3962) drug discovery (119) molecular graph (58) chemical reaction prediction (6) non-autoregressive model (88) retrosynthetic planning (7) chemical synthesis (10) electron redistribution (2) atom reactivity (1)

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
Retrosynthetic Planning with Dual Value Networks ICML 2023
Learning Chemical Rules of Retrosynthesis with Pre-training AAAI 2023
Doubly Stochastic Graph-based Non-autoregressive Reaction Prediction IJCAI 2023
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 NIPS 2017
A Machine Learning Approach to Predict Chemical Reactions NIPS 2011