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chemical reaction

10 papers

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Co-occurring keywords

graph neural network (3962) chemical synthesis (10) synthesis planning (2) molecular generation (78) molecular representation (64) molecular property prediction (84) property optimization (10) directed acyclic graph (245) graph search (46) bidirectional search (15)

Papers

ReactGPT: Understanding of Chemical Reactions via In-Context Tuning AAAI 2025
RGFN: Synthesizable Molecular Generation Using GFlowNets NIPS 2024
ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining ACL 2024
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search NIPS 2024
Uncertainty-Aware Yield Prediction with Multimodal Molecular Features AAAI 2024
Predictive Chemistry Augmented with Text Retrieval EMNLP 2023
Conditional Graph Information Bottleneck for Molecular Relational Learning ICML 2023
Barking up the right tree: an approach to search over molecule synthesis DAGs NIPS 2020
Retrosynthesis Prediction with Conditional Graph Logic Network NIPS 2019
A Machine Learning Approach to Predict Chemical Reactions NIPS 2011