conftrace_

chemical synthesis

11 papers

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Co-occurring keywords · papers mentioning both

molecular representation (4) graph neural network (3) retrosynthetic planning (2) retrosynthesis prediction (2) chemical reaction (2) molecular graph (2) reaction prediction (2) reaction yield prediction (1) production rule (1) graph grammar (1)

Papers

TRACE: Transformation-Aware Graph Refinement for Reaction Condition Prediction AAAI 2026 ChemActor: Enhancing Automated Extraction of Chemical Synthesis Actions with LLM-Generated Data ACL 2025 ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining ACL 2024 Uncertainty-Aware Yield Prediction with Multimodal Molecular Features AAAI 2024 Data-Efficient Graph Grammar Learning for Molecular Generation ICLR 2022 GNN-Retro: Retrosynthetic Planning with Graph Neural Networks AAAI 2022 GRASP: Navigating Retrosynthetic Planning with Goal-driven Policy NeurIPS 2022 Retroformer: Pushing the Limits of End-to-end Retrosynthesis Transformer ICML 2022 SynKB: Semantic Search for Synthetic Procedures EMNLP 2022 RetroXpert: Decompose Retrosynthesis Prediction Like A Chemist NeurIPS 2020 Depth-First Proof-Number Search with Heuristic Edge Cost and Application to Chemical Synthesis Planning NeurIPS 2019